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_wt-77f65420/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336_wt-77f65420/inputs/seq.fa: 1
curr_seq: _UGCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU
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: 8, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, 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_wt-77f65420/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336_wt-77f65420/inputs/seq.fa: 1
curr_seq: _UGCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU
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: 8, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, 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_wt-77f65420/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336_wt-77f65420/inputs/seq.fa: 1
curr_seq: _UGCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU
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: 8, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, 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_wt-77f65420/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336_wt-77f65420/inputs/seq.fa: 1
curr_seq: _UGCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU
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: 8, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, 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_wt-77f65420/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336_wt-77f65420/inputs/seq.fa: 1
curr_seq: _UGCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU
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: 8, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, 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_wt-77f65420/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336_wt-77f65420/inputs/seq.fa: 1
curr_seq: _UGCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU
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: 8, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, 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_wt-77f65420/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336_wt-77f65420/inputs/seq.fa: 1
curr_seq: _UGCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU
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: 8, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, 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_wt-77f65420/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336_wt-77f65420/inputs/seq.fa: 1
curr_seq: _UGCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU
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: 8, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, 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_wt-77f65420/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336_wt-77f65420/inputs/seq.fa: 1
curr_seq: _UGCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU
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: 8, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, 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_wt-77f65420/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336_wt-77f65420/inputs/seq.fa: 1
curr_seq: _UGCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU
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: 8, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, 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: 190.304363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 190.304363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.228958 (E_RNA)
where:
Base-Base interactions energy: -6.283
where: short stacking energy: -6.283
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: 391.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 190.304363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 190.304363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.228958 (E_RNA)
where:
Base-Base interactions energy: -6.283
where: short stacking energy: -6.283
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: 391.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 190.304363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 190.304363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.228958 (E_RNA)
where:
Base-Base interactions energy: -6.283
where: short stacking energy: -6.283
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: 391.533 (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: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 190.304363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 190.304363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.228958 (E_RNA)
where:
Base-Base interactions energy: -6.283
where: short stacking energy: -6.283
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: 391.533 (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: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 190.304363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 190.304363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.228958 (E_RNA)
where:
Base-Base interactions energy: -6.283
where: short stacking energy: -6.283
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: 391.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 190.304363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 190.304363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.228958 (E_RNA)
where:
Base-Base interactions energy: -6.283
where: short stacking energy: -6.283
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: 391.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 190.304363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 190.304363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.228958 (E_RNA)
where:
Base-Base interactions energy: -6.283
where: short stacking energy: -6.283
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: 391.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 190.304363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 190.304363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.228958 (E_RNA)
where:
Base-Base interactions energy: -6.283
where: short stacking energy: -6.283
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: 391.533 (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: 1
Temperature: 1.300000
Total energy: 190.304363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 190.304363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.228958 (E_RNA)
where:
Base-Base interactions energy: -6.283
where: short stacking energy: -6.283
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: 391.533 (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: 1
Temperature: 1.350000
Total energy: 190.304363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 190.304363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.228958 (E_RNA)
where:
Base-Base interactions energy: -6.283
where: short stacking energy: -6.283
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: 391.533 (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: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -460.800685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.800685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.580809 (E_RNA)
where:
Base-Base interactions energy: -308.878
where: short stacking energy: -124.799
Base-Backbone interact. energy: -0.805
local terms energy: -157.897617
where:
bonds (distance) C4'-P energy: -35.767
bonds (distance) P-C4' energy: -34.685
flat angles C4'-P-C4' energy: -33.794
flat angles P-C4'-P energy: -25.224
tors. eta vs tors. theta energy: -28.427
Dist. restrs. and SS energy: 6.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -416.700312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.700312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.246148 (E_RNA)
where:
Base-Base interactions energy: -282.186
where: short stacking energy: -110.979
Base-Backbone interact. energy: -0.619
local terms energy: -135.440449
where:
bonds (distance) C4'-P energy: -33.362
bonds (distance) P-C4' energy: -24.693
flat angles C4'-P-C4' energy: -29.288
flat angles P-C4'-P energy: -22.573
tors. eta vs tors. theta energy: -25.525
Dist. restrs. and SS energy: 1.546 (S_DIST_RNA)
chem. 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: -402.321945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.321945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.984763 (E_RNA)
where:
Base-Base interactions energy: -284.574
where: short stacking energy: -101.239
Base-Backbone interact. energy: -0.367
local terms energy: -119.043983
where:
bonds (distance) C4'-P energy: -26.202
bonds (distance) P-C4' energy: -31.206
flat angles C4'-P-C4' energy: -27.703
flat angles P-C4'-P energy: -12.381
tors. eta vs tors. theta energy: -21.552
Dist. restrs. and SS energy: 1.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -415.640447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.640447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.839835 (E_RNA)
where:
Base-Base interactions energy: -299.837
where: short stacking energy: -124.102
Base-Backbone interact. energy: 0.364
local terms energy: -122.366771
where:
bonds (distance) C4'-P energy: -27.785
bonds (distance) P-C4' energy: -23.775
flat angles C4'-P-C4' energy: -30.718
flat angles P-C4'-P energy: -21.570
tors. eta vs tors. theta energy: -18.519
Dist. restrs. and SS energy: 6.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -409.823158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.823158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.470860 (E_RNA)
where:
Base-Base interactions energy: -286.004
where: short stacking energy: -110.086
Base-Backbone interact. energy: -0.905
local terms energy: -131.562013
where:
bonds (distance) C4'-P energy: -20.749
bonds (distance) P-C4' energy: -36.264
flat angles C4'-P-C4' energy: -36.037
flat angles P-C4'-P energy: -16.739
tors. eta vs tors. theta energy: -21.773
Dist. restrs. and SS energy: 8.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -424.310994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.310994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.181874 (E_RNA)
where:
Base-Base interactions energy: -299.993
where: short stacking energy: -103.315
Base-Backbone interact. energy: -1.654
local terms energy: -123.535675
where:
bonds (distance) C4'-P energy: -24.623
bonds (distance) P-C4' energy: -28.999
flat angles C4'-P-C4' energy: -33.694
flat angles P-C4'-P energy: -13.823
tors. eta vs tors. theta energy: -22.396
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: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -367.456498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.456498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.624326 (E_RNA)
where:
Base-Base interactions energy: -258.634
where: short stacking energy: -100.748
Base-Backbone interact. energy: -1.242
local terms energy: -110.748828
where:
bonds (distance) C4'-P energy: -19.256
bonds (distance) P-C4' energy: -19.926
flat angles C4'-P-C4' energy: -31.777
flat angles P-C4'-P energy: -22.249
tors. eta vs tors. theta energy: -17.541
Dist. restrs. and SS energy: 3.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -360.743384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.743384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.122004 (E_RNA)
where:
Base-Base interactions energy: -241.165
where: short stacking energy: -93.995
Base-Backbone interact. energy: -2.586
local terms energy: -120.371300
where:
bonds (distance) C4'-P energy: -27.305
bonds (distance) P-C4' energy: -26.843
flat angles C4'-P-C4' energy: -33.233
flat angles P-C4'-P energy: -13.886
tors. eta vs tors. theta energy: -19.105
Dist. restrs. and SS energy: 3.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -330.274198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.274198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.565323 (E_RNA)
where:
Base-Base interactions energy: -216.657
where: short stacking energy: -80.410
Base-Backbone interact. energy: 0.104
local terms energy: -122.012865
where:
bonds (distance) C4'-P energy: -28.320
bonds (distance) P-C4' energy: -31.714
flat angles C4'-P-C4' energy: -21.374
flat angles P-C4'-P energy: -20.426
tors. eta vs tors. theta energy: -20.179
Dist. restrs. and SS energy: 8.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -347.325034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.325034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.225748 (E_RNA)
where:
Base-Base interactions energy: -247.339
where: short stacking energy: -96.518
Base-Backbone interact. energy: -1.130
local terms energy: -103.756946
where:
bonds (distance) C4'-P energy: -24.107
bonds (distance) P-C4' energy: -24.544
flat angles C4'-P-C4' energy: -20.679
flat angles P-C4'-P energy: -12.779
tors. eta vs tors. theta energy: -21.648
Dist. restrs. and SS energy: 4.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -482.901933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.901933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.630058 (E_RNA)
where:
Base-Base interactions energy: -319.961
where: short stacking energy: -134.402
Base-Backbone interact. energy: -0.399
local terms energy: -164.269957
where:
bonds (distance) C4'-P energy: -33.827
bonds (distance) P-C4' energy: -38.413
flat angles C4'-P-C4' energy: -37.173
flat angles P-C4'-P energy: -19.337
tors. eta vs tors. theta energy: -35.518
Dist. restrs. and SS energy: 1.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -455.831450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.831450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.719032 (E_RNA)
where:
Base-Base interactions energy: -313.791
where: short stacking energy: -118.481
Base-Backbone interact. energy: -0.093
local terms energy: -142.834967
where:
bonds (distance) C4'-P energy: -32.205
bonds (distance) P-C4' energy: -40.929
flat angles C4'-P-C4' energy: -31.199
flat angles P-C4'-P energy: -19.693
tors. eta vs tors. theta energy: -18.809
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: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -440.501744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.501744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.097903 (E_RNA)
where:
Base-Base interactions energy: -290.302
where: short stacking energy: -124.321
Base-Backbone interact. energy: 0.262
local terms energy: -152.057286
where:
bonds (distance) C4'-P energy: -29.976
bonds (distance) P-C4' energy: -39.085
flat angles C4'-P-C4' energy: -36.849
flat angles P-C4'-P energy: -17.496
tors. eta vs tors. theta energy: -28.651
Dist. restrs. and SS energy: 1.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -444.881086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.881086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.940435 (E_RNA)
where:
Base-Base interactions energy: -296.140
where: short stacking energy: -118.602
Base-Backbone interact. energy: -0.121
local terms energy: -151.679371
where:
bonds (distance) C4'-P energy: -37.659
bonds (distance) P-C4' energy: -35.531
flat angles C4'-P-C4' energy: -35.678
flat angles P-C4'-P energy: -18.926
tors. eta vs tors. theta energy: -23.886
Dist. restrs. and SS energy: 3.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -450.653572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.653572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.960874 (E_RNA)
where:
Base-Base interactions energy: -307.001
where: short stacking energy: -129.157
Base-Backbone interact. energy: -1.465
local terms energy: -145.494755
where:
bonds (distance) C4'-P energy: -36.088
bonds (distance) P-C4' energy: -28.138
flat angles C4'-P-C4' energy: -29.742
flat angles P-C4'-P energy: -24.474
tors. eta vs tors. theta energy: -27.052
Dist. restrs. and SS energy: 3.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -456.698605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.698605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.822881 (E_RNA)
where:
Base-Base interactions energy: -314.505
where: short stacking energy: -123.396
Base-Backbone interact. energy: -1.093
local terms energy: -141.225005
where:
bonds (distance) C4'-P energy: -31.071
bonds (distance) P-C4' energy: -16.908
flat angles C4'-P-C4' energy: -33.217
flat angles P-C4'-P energy: -24.450
tors. eta vs tors. theta energy: -35.579
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -433.982801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.982801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.539322 (E_RNA)
where:
Base-Base interactions energy: -284.688
where: short stacking energy: -112.609
Base-Backbone interact. energy: -0.715
local terms energy: -151.136573
where:
bonds (distance) C4'-P energy: -32.127
bonds (distance) P-C4' energy: -27.511
flat angles C4'-P-C4' energy: -36.462
flat angles P-C4'-P energy: -19.389
tors. eta vs tors. theta energy: -35.647
Dist. restrs. and SS energy: 2.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -440.142986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.142986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.587140 (E_RNA)
where:
Base-Base interactions energy: -312.045
where: short stacking energy: -111.849
Base-Backbone interact. energy: 0.965
local terms energy: -129.507805
where:
bonds (distance) C4'-P energy: -25.318
bonds (distance) P-C4' energy: -31.069
flat angles C4'-P-C4' energy: -26.179
flat angles P-C4'-P energy: -20.117
tors. eta vs tors. theta energy: -26.825
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: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -364.292423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.292423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.376481 (E_RNA)
where:
Base-Base interactions energy: -253.668
where: short stacking energy: -111.561
Base-Backbone interact. energy: -0.458
local terms energy: -117.250610
where:
bonds (distance) C4'-P energy: -18.426
bonds (distance) P-C4' energy: -17.210
flat angles C4'-P-C4' energy: -30.963
flat angles P-C4'-P energy: -24.995
tors. eta vs tors. theta energy: -25.656
Dist. restrs. and SS energy: 7.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -412.924952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.924952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.499692 (E_RNA)
where:
Base-Base interactions energy: -294.205
where: short stacking energy: -105.952
Base-Backbone interact. energy: 2.566
local terms energy: -121.860623
where:
bonds (distance) C4'-P energy: -29.363
bonds (distance) P-C4' energy: -21.878
flat angles C4'-P-C4' energy: -27.234
flat angles P-C4'-P energy: -19.975
tors. eta vs tors. theta energy: -23.411
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: 1, replica: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -509.035712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.035712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.356418 (E_RNA)
where:
Base-Base interactions energy: -358.475
where: short stacking energy: -135.309
Base-Backbone interact. energy: -0.108
local terms energy: -151.773480
where:
bonds (distance) C4'-P energy: -24.746
bonds (distance) P-C4' energy: -40.391
flat angles C4'-P-C4' energy: -32.906
flat angles P-C4'-P energy: -20.787
tors. eta vs tors. theta energy: -32.943
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -456.911071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.911071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.722884 (E_RNA)
where:
Base-Base interactions energy: -302.257
where: short stacking energy: -115.754
Base-Backbone interact. energy: -0.208
local terms energy: -156.258206
where:
bonds (distance) C4'-P energy: -33.270
bonds (distance) P-C4' energy: -35.285
flat angles C4'-P-C4' energy: -32.161
flat angles P-C4'-P energy: -27.026
tors. eta vs tors. theta energy: -28.515
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: 3, replica: 4
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -458.482623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.482623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.714964 (E_RNA)
where:
Base-Base interactions energy: -312.158
where: short stacking energy: -121.363
Base-Backbone interact. energy: -0.315
local terms energy: -147.241661
where:
bonds (distance) C4'-P energy: -30.011
bonds (distance) P-C4' energy: -32.998
flat angles C4'-P-C4' energy: -30.714
flat angles P-C4'-P energy: -22.386
tors. eta vs tors. theta energy: -31.133
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -439.491964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.491964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.736274 (E_RNA)
where:
Base-Base interactions energy: -300.060
where: short stacking energy: -115.445
Base-Backbone interact. energy: -2.949
local terms energy: -137.727381
where:
bonds (distance) C4'-P energy: -28.762
bonds (distance) P-C4' energy: -32.307
flat angles C4'-P-C4' energy: -34.850
flat angles P-C4'-P energy: -17.808
tors. eta vs tors. theta energy: -24.000
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -480.451296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.451296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.715865 (E_RNA)
where:
Base-Base interactions energy: -333.346
where: short stacking energy: -134.654
Base-Backbone interact. energy: -0.869
local terms energy: -146.501334
where:
bonds (distance) C4'-P energy: -28.978
bonds (distance) P-C4' energy: -32.540
flat angles C4'-P-C4' energy: -31.688
flat angles P-C4'-P energy: -20.483
tors. eta vs tors. theta energy: -32.812
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: 5
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -467.466497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.466497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.801262 (E_RNA)
where:
Base-Base interactions energy: -324.572
where: short stacking energy: -130.015
Base-Backbone interact. energy: 1.682
local terms energy: -144.911131
where:
bonds (distance) C4'-P energy: -31.011
bonds (distance) P-C4' energy: -35.072
flat angles C4'-P-C4' energy: -23.772
flat angles P-C4'-P energy: -23.455
tors. eta vs tors. theta energy: -31.600
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -455.255268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.255268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.570737 (E_RNA)
where:
Base-Base interactions energy: -318.742
where: short stacking energy: -117.649
Base-Backbone interact. energy: 0.751
local terms energy: -137.579525
where:
bonds (distance) C4'-P energy: -24.185
bonds (distance) P-C4' energy: -33.347
flat angles C4'-P-C4' energy: -34.985
flat angles P-C4'-P energy: -16.208
tors. eta vs tors. theta energy: -28.855
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: 8, replica: 7
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -389.893201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.893201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.558856 (E_RNA)
where:
Base-Base interactions energy: -246.504
where: short stacking energy: -98.761
Base-Backbone interact. energy: -0.859
local terms energy: -146.195573
where:
bonds (distance) C4'-P energy: -36.052
bonds (distance) P-C4' energy: -31.465
flat angles C4'-P-C4' energy: -30.496
flat angles P-C4'-P energy: -26.179
tors. eta vs tors. theta energy: -22.003
Dist. restrs. and SS energy: 3.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -428.004663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.004663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.273400 (E_RNA)
where:
Base-Base interactions energy: -306.857
where: short stacking energy: -113.482
Base-Backbone interact. energy: 0.568
local terms energy: -121.984059
where:
bonds (distance) C4'-P energy: -22.622
bonds (distance) P-C4' energy: -32.172
flat angles C4'-P-C4' energy: -25.876
flat angles P-C4'-P energy: -20.278
tors. eta vs tors. theta energy: -21.036
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: 9
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -377.909159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.909159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.565823 (E_RNA)
where:
Base-Base interactions energy: -260.572
where: short stacking energy: -103.745
Base-Backbone interact. energy: -1.070
local terms energy: -123.924292
where:
bonds (distance) C4'-P energy: -19.149
bonds (distance) P-C4' energy: -37.705
flat angles C4'-P-C4' energy: -27.176
flat angles P-C4'-P energy: -17.766
tors. eta vs tors. theta energy: -22.128
Dist. restrs. and SS energy: 7.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -518.209649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.209649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.536524 (E_RNA)
where:
Base-Base interactions energy: -351.758
where: short stacking energy: -131.798
Base-Backbone interact. energy: -0.129
local terms energy: -167.649527
where:
bonds (distance) C4'-P energy: -31.989
bonds (distance) P-C4' energy: -34.384
flat angles C4'-P-C4' energy: -33.071
flat angles P-C4'-P energy: -22.161
tors. eta vs tors. theta energy: -46.046
Dist. restrs. and SS energy: 1.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -483.223263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.223263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.971371 (E_RNA)
where:
Base-Base interactions energy: -331.712
where: short stacking energy: -143.011
Base-Backbone interact. energy: -0.308
local terms energy: -155.950840
where:
bonds (distance) C4'-P energy: -31.085
bonds (distance) P-C4' energy: -33.844
flat angles C4'-P-C4' energy: -35.616
flat angles P-C4'-P energy: -20.363
tors. eta vs tors. theta energy: -35.042
Dist. restrs. and SS energy: 4.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -472.295598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.295598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.458447 (E_RNA)
where:
Base-Base interactions energy: -312.854
where: short stacking energy: -114.990
Base-Backbone interact. energy: -0.305
local terms energy: -162.298581
where:
bonds (distance) C4'-P energy: -35.280
bonds (distance) P-C4' energy: -39.287
flat angles C4'-P-C4' energy: -31.446
flat angles P-C4'-P energy: -22.789
tors. eta vs tors. theta energy: -33.495
Dist. restrs. and SS energy: 3.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -500.909735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.909735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.061325 (E_RNA)
where:
Base-Base interactions energy: -343.631
where: short stacking energy: -126.051
Base-Backbone interact. energy: -0.689
local terms energy: -156.741476
where:
bonds (distance) C4'-P energy: -29.931
bonds (distance) P-C4' energy: -38.512
flat angles C4'-P-C4' energy: -32.139
flat angles P-C4'-P energy: -26.257
tors. eta vs tors. theta energy: -29.902
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: 5, replica: 2
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -412.745144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.745144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.512661 (E_RNA)
where:
Base-Base interactions energy: -283.961
where: short stacking energy: -117.419
Base-Backbone interact. energy: 0.206
local terms energy: -135.757400
where:
bonds (distance) C4'-P energy: -30.236
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -29.339
flat angles P-C4'-P energy: -19.309
tors. eta vs tors. theta energy: -30.543
Dist. restrs. and SS energy: 6.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -468.312902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.312902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.477495 (E_RNA)
where:
Base-Base interactions energy: -341.104
where: short stacking energy: -121.270
Base-Backbone interact. energy: -0.779
local terms energy: -126.594529
where:
bonds (distance) C4'-P energy: -20.754
bonds (distance) P-C4' energy: -25.532
flat angles C4'-P-C4' energy: -29.588
flat angles P-C4'-P energy: -17.521
tors. eta vs tors. theta energy: -33.201
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -459.210205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.210205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.700089 (E_RNA)
where:
Base-Base interactions energy: -311.417
where: short stacking energy: -127.401
Base-Backbone interact. energy: -0.683
local terms energy: -147.599955
where:
bonds (distance) C4'-P energy: -25.301
bonds (distance) P-C4' energy: -27.897
flat angles C4'-P-C4' energy: -37.502
flat angles P-C4'-P energy: -20.695
tors. eta vs tors. theta energy: -36.205
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -462.929132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.929132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.404594 (E_RNA)
where:
Base-Base interactions energy: -320.632
where: short stacking energy: -127.195
Base-Backbone interact. energy: -0.967
local terms energy: -141.805116
where:
bonds (distance) C4'-P energy: -27.368
bonds (distance) P-C4' energy: -33.235
flat angles C4'-P-C4' energy: -25.175
flat angles P-C4'-P energy: -23.396
tors. eta vs tors. theta energy: -32.632
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -377.314464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.314464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.191243 (E_RNA)
where:
Base-Base interactions energy: -247.770
where: short stacking energy: -100.487
Base-Backbone interact. energy: -0.307
local terms energy: -132.113841
where:
bonds (distance) C4'-P energy: -28.528
bonds (distance) P-C4' energy: -33.581
flat angles C4'-P-C4' energy: -28.484
flat angles P-C4'-P energy: -14.743
tors. eta vs tors. theta energy: -26.778
Dist. restrs. and SS energy: 2.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -398.644603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.644603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.696871 (E_RNA)
where:
Base-Base interactions energy: -292.727
where: short stacking energy: -104.532
Base-Backbone interact. energy: 2.243
local terms energy: -112.212570
where:
bonds (distance) C4'-P energy: -22.754
bonds (distance) P-C4' energy: -18.756
flat angles C4'-P-C4' energy: -26.032
flat angles P-C4'-P energy: -21.231
tors. eta vs tors. theta energy: -23.440
Dist. restrs. and SS energy: 4.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -509.819875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.819875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.158464 (E_RNA)
where:
Base-Base interactions energy: -348.151
where: short stacking energy: -138.685
Base-Backbone interact. energy: -0.851
local terms energy: -164.156206
where:
bonds (distance) C4'-P energy: -33.571
bonds (distance) P-C4' energy: -32.189
flat angles C4'-P-C4' energy: -37.724
flat angles P-C4'-P energy: -20.601
tors. eta vs tors. theta energy: -40.072
Dist. restrs. and SS energy: 3.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -505.860036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.860036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.165172 (E_RNA)
where:
Base-Base interactions energy: -351.501
where: short stacking energy: -143.685
Base-Backbone interact. energy: 0.411
local terms energy: -155.075390
where:
bonds (distance) C4'-P energy: -32.306
bonds (distance) P-C4' energy: -28.894
flat angles C4'-P-C4' energy: -38.490
flat angles P-C4'-P energy: -18.582
tors. eta vs tors. theta energy: -36.803
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: 3, replica: 6
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -528.847759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.847759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.338921 (E_RNA)
where:
Base-Base interactions energy: -368.468
where: short stacking energy: -143.868
Base-Backbone interact. energy: -0.834
local terms energy: -160.036180
where:
bonds (distance) C4'-P energy: -29.901
bonds (distance) P-C4' energy: -36.540
flat angles C4'-P-C4' energy: -30.726
flat angles P-C4'-P energy: -24.405
tors. eta vs tors. theta energy: -38.464
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: 4, replica: 3
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -442.238788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.238788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.404662 (E_RNA)
where:
Base-Base interactions energy: -308.263
where: short stacking energy: -114.969
Base-Backbone interact. energy: -1.004
local terms energy: -138.137814
where:
bonds (distance) C4'-P energy: -31.101
bonds (distance) P-C4' energy: -27.357
flat angles C4'-P-C4' energy: -31.539
flat angles P-C4'-P energy: -14.380
tors. eta vs tors. theta energy: -33.761
Dist. restrs. and SS energy: 5.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -481.201949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.201949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.707539 (E_RNA)
where:
Base-Base interactions energy: -323.502
where: short stacking energy: -131.628
Base-Backbone interact. energy: 0.782
local terms energy: -158.986779
where:
bonds (distance) C4'-P energy: -35.832
bonds (distance) P-C4' energy: -34.373
flat angles C4'-P-C4' energy: -30.141
flat angles P-C4'-P energy: -21.589
tors. eta vs tors. theta energy: -37.051
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -471.555982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.555982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.848519 (E_RNA)
where:
Base-Base interactions energy: -324.375
where: short stacking energy: -120.795
Base-Backbone interact. energy: -0.696
local terms energy: -146.777202
where:
bonds (distance) C4'-P energy: -30.551
bonds (distance) P-C4' energy: -25.249
flat angles C4'-P-C4' energy: -33.482
flat angles P-C4'-P energy: -26.471
tors. eta vs tors. theta energy: -31.024
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -464.379332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.379332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.622415 (E_RNA)
where:
Base-Base interactions energy: -331.162
where: short stacking energy: -130.787
Base-Backbone interact. energy: -0.729
local terms energy: -132.732237
where:
bonds (distance) C4'-P energy: -29.542
bonds (distance) P-C4' energy: -26.459
flat angles C4'-P-C4' energy: -20.604
flat angles P-C4'-P energy: -23.603
tors. eta vs tors. theta energy: -32.524
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: 5
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -447.067178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.067178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.648210 (E_RNA)
where:
Base-Base interactions energy: -314.831
where: short stacking energy: -129.889
Base-Backbone interact. energy: 2.848
local terms energy: -135.665534
where:
bonds (distance) C4'-P energy: -28.866
bonds (distance) P-C4' energy: -31.731
flat angles C4'-P-C4' energy: -25.427
flat angles P-C4'-P energy: -19.760
tors. eta vs tors. theta energy: -29.882
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: 9, replica: 7
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -366.052620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.052620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.351828 (E_RNA)
where:
Base-Base interactions energy: -231.071
where: short stacking energy: -102.693
Base-Backbone interact. energy: -0.810
local terms energy: -138.471223
where:
bonds (distance) C4'-P energy: -20.184
bonds (distance) P-C4' energy: -31.348
flat angles C4'-P-C4' energy: -34.981
flat angles P-C4'-P energy: -22.978
tors. eta vs tors. theta energy: -28.980
Dist. restrs. and SS energy: 4.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -401.704094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.704094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.705240 (E_RNA)
where:
Base-Base interactions energy: -274.821
where: short stacking energy: -110.877
Base-Backbone interact. energy: 0.648
local terms energy: -130.532085
where:
bonds (distance) C4'-P energy: -25.570
bonds (distance) P-C4' energy: -33.172
flat angles C4'-P-C4' energy: -21.837
flat angles P-C4'-P energy: -19.557
tors. eta vs tors. theta energy: -30.396
Dist. restrs. and SS energy: 3.001 (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: 4
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -512.557570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.557570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.721057 (E_RNA)
where:
Base-Base interactions energy: -354.839
where: short stacking energy: -152.522
Base-Backbone interact. energy: -0.195
local terms energy: -158.686711
where:
bonds (distance) C4'-P energy: -29.967
bonds (distance) P-C4' energy: -37.254
flat angles C4'-P-C4' energy: -34.172
flat angles P-C4'-P energy: -20.331
tors. eta vs tors. theta energy: -36.962
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -541.152316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.152316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.371600 (E_RNA)
where:
Base-Base interactions energy: -391.832
where: short stacking energy: -159.659
Base-Backbone interact. energy: -0.166
local terms energy: -149.374132
where:
bonds (distance) C4'-P energy: -34.996
bonds (distance) P-C4' energy: -31.563
flat angles C4'-P-C4' energy: -28.639
flat angles P-C4'-P energy: -16.201
tors. eta vs tors. theta energy: -37.975
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: 1
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -516.085108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.085108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.490407 (E_RNA)
where:
Base-Base interactions energy: -348.900
where: short stacking energy: -139.468
Base-Backbone interact. energy: -0.512
local terms energy: -167.078590
where:
bonds (distance) C4'-P energy: -33.190
bonds (distance) P-C4' energy: -39.500
flat angles C4'-P-C4' energy: -36.196
flat angles P-C4'-P energy: -19.044
tors. eta vs tors. theta energy: -39.148
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -492.859761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.859761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.122722 (E_RNA)
where:
Base-Base interactions energy: -347.920
where: short stacking energy: -130.836
Base-Backbone interact. energy: -0.702
local terms energy: -144.501085
where:
bonds (distance) C4'-P energy: -30.062
bonds (distance) P-C4' energy: -27.871
flat angles C4'-P-C4' energy: -24.163
flat angles P-C4'-P energy: -21.978
tors. eta vs tors. theta energy: -40.426
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -434.821159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.821159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.164348 (E_RNA)
where:
Base-Base interactions energy: -300.152
where: short stacking energy: -116.833
Base-Backbone interact. energy: -0.590
local terms energy: -139.422492
where:
bonds (distance) C4'-P energy: -26.923
bonds (distance) P-C4' energy: -33.294
flat angles C4'-P-C4' energy: -30.451
flat angles P-C4'-P energy: -18.904
tors. eta vs tors. theta energy: -29.849
Dist. restrs. and SS energy: 5.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -467.983223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.983223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.717670 (E_RNA)
where:
Base-Base interactions energy: -322.153
where: short stacking energy: -127.469
Base-Backbone interact. energy: 1.764
local terms energy: -148.328529
where:
bonds (distance) C4'-P energy: -21.537
bonds (distance) P-C4' energy: -32.166
flat angles C4'-P-C4' energy: -35.269
flat angles P-C4'-P energy: -25.590
tors. eta vs tors. theta energy: -33.766
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -477.560538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.560538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.039747 (E_RNA)
where:
Base-Base interactions energy: -341.917
where: short stacking energy: -139.155
Base-Backbone interact. energy: 0.044
local terms energy: -136.166014
where:
bonds (distance) C4'-P energy: -22.198
bonds (distance) P-C4' energy: -24.401
flat angles C4'-P-C4' energy: -32.011
flat angles P-C4'-P energy: -18.169
tors. eta vs tors. theta energy: -39.387
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -448.532666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.532666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.158386 (E_RNA)
where:
Base-Base interactions energy: -317.131
where: short stacking energy: -124.422
Base-Backbone interact. energy: -0.482
local terms energy: -131.545056
where:
bonds (distance) C4'-P energy: -22.815
bonds (distance) P-C4' energy: -29.247
flat angles C4'-P-C4' energy: -27.924
flat angles P-C4'-P energy: -15.726
tors. eta vs tors. theta energy: -35.833
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -369.541088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.541088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.843341 (E_RNA)
where:
Base-Base interactions energy: -258.354
where: short stacking energy: -82.219
Base-Backbone interact. energy: -1.538
local terms energy: -110.951158
where:
bonds (distance) C4'-P energy: -26.187
bonds (distance) P-C4' energy: -27.648
flat angles C4'-P-C4' energy: -22.359
flat angles P-C4'-P energy: -19.024
tors. eta vs tors. theta energy: -15.733
Dist. restrs. and SS energy: 1.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -403.975729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.975729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.584965 (E_RNA)
where:
Base-Base interactions energy: -275.825
where: short stacking energy: -102.727
Base-Backbone interact. energy: 3.552
local terms energy: -132.311850
where:
bonds (distance) C4'-P energy: -29.322
bonds (distance) P-C4' energy: -32.691
flat angles C4'-P-C4' energy: -26.699
flat angles P-C4'-P energy: -14.421
tors. eta vs tors. theta energy: -29.179
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: 1, replica: 6
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -549.621705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.621705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.660523 (E_RNA)
where:
Base-Base interactions energy: -382.810
where: short stacking energy: -142.032
Base-Backbone interact. energy: -0.440
local terms energy: -166.410903
where:
bonds (distance) C4'-P energy: -31.694
bonds (distance) P-C4' energy: -34.583
flat angles C4'-P-C4' energy: -36.927
flat angles P-C4'-P energy: -27.241
tors. eta vs tors. theta energy: -35.966
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: 4
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -510.468972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.468972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.856350 (E_RNA)
where:
Base-Base interactions energy: -342.809
where: short stacking energy: -146.472
Base-Backbone interact. energy: -0.825
local terms energy: -168.222160
where:
bonds (distance) C4'-P energy: -36.373
bonds (distance) P-C4' energy: -29.494
flat angles C4'-P-C4' energy: -41.105
flat angles P-C4'-P energy: -25.763
tors. eta vs tors. theta energy: -35.488
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: 3, replica: 8
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -490.212506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.212506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.640545 (E_RNA)
where:
Base-Base interactions energy: -335.528
where: short stacking energy: -136.103
Base-Backbone interact. energy: -1.491
local terms energy: -153.621545
where:
bonds (distance) C4'-P energy: -28.589
bonds (distance) P-C4' energy: -28.994
flat angles C4'-P-C4' energy: -35.902
flat angles P-C4'-P energy: -24.756
tors. eta vs tors. theta energy: -35.382
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: 1
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -484.029753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.029753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.377752 (E_RNA)
where:
Base-Base interactions energy: -327.295
where: short stacking energy: -134.164
Base-Backbone interact. energy: -0.339
local terms energy: -156.743852
where:
bonds (distance) C4'-P energy: -26.120
bonds (distance) P-C4' energy: -28.041
flat angles C4'-P-C4' energy: -34.360
flat angles P-C4'-P energy: -27.344
tors. eta vs tors. theta energy: -40.879
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -482.545756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.545756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.823889 (E_RNA)
where:
Base-Base interactions energy: -338.875
where: short stacking energy: -137.609
Base-Backbone interact. energy: -1.086
local terms energy: -142.862261
where:
bonds (distance) C4'-P energy: -28.568
bonds (distance) P-C4' energy: -24.837
flat angles C4'-P-C4' energy: -31.881
flat angles P-C4'-P energy: -18.716
tors. eta vs tors. theta energy: -38.860
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: 3
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -444.553093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.553093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.856490 (E_RNA)
where:
Base-Base interactions energy: -315.144
where: short stacking energy: -118.634
Base-Backbone interact. energy: 1.166
local terms energy: -133.877895
where:
bonds (distance) C4'-P energy: -34.956
bonds (distance) P-C4' energy: -22.383
flat angles C4'-P-C4' energy: -27.632
flat angles P-C4'-P energy: -19.747
tors. eta vs tors. theta energy: -29.159
Dist. restrs. and SS energy: 3.303 (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: 5
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -449.203857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.203857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.342601 (E_RNA)
where:
Base-Base interactions energy: -320.264
where: short stacking energy: -122.166
Base-Backbone interact. energy: -0.661
local terms energy: -128.417654
where:
bonds (distance) C4'-P energy: -26.923
bonds (distance) P-C4' energy: -28.396
flat angles C4'-P-C4' energy: -28.455
flat angles P-C4'-P energy: -19.013
tors. eta vs tors. theta energy: -25.631
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: 8, replica: 10
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -449.304628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.304628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.257931 (E_RNA)
where:
Base-Base interactions energy: -313.083
where: short stacking energy: -122.830
Base-Backbone interact. energy: -0.950
local terms energy: -136.224325
where:
bonds (distance) C4'-P energy: -30.648
bonds (distance) P-C4' energy: -22.639
flat angles C4'-P-C4' energy: -29.529
flat angles P-C4'-P energy: -22.498
tors. eta vs tors. theta energy: -30.911
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -450.521044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.521044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.257656 (E_RNA)
where:
Base-Base interactions energy: -317.246
where: short stacking energy: -122.006
Base-Backbone interact. energy: 1.149
local terms energy: -135.160368
where:
bonds (distance) C4'-P energy: -22.958
bonds (distance) P-C4' energy: -30.140
flat angles C4'-P-C4' energy: -30.440
flat angles P-C4'-P energy: -20.591
tors. eta vs tors. theta energy: -31.031
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -381.688822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.688822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.883103 (E_RNA)
where:
Base-Base interactions energy: -250.127
where: short stacking energy: -91.619
Base-Backbone interact. energy: -0.153
local terms energy: -131.603221
where:
bonds (distance) C4'-P energy: -27.375
bonds (distance) P-C4' energy: -31.326
flat angles C4'-P-C4' energy: -32.650
flat angles P-C4'-P energy: -21.541
tors. eta vs tors. theta energy: -18.711
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -545.876829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.876829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.247585 (E_RNA)
where:
Base-Base interactions energy: -381.373
where: short stacking energy: -146.412
Base-Backbone interact. energy: 1.076
local terms energy: -165.950871
where:
bonds (distance) C4'-P energy: -30.624
bonds (distance) P-C4' energy: -39.826
flat angles C4'-P-C4' energy: -31.337
flat angles P-C4'-P energy: -25.783
tors. eta vs tors. theta energy: -38.381
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: 8
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -516.807804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.807804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.040174 (E_RNA)
where:
Base-Base interactions energy: -359.533
where: short stacking energy: -144.472
Base-Backbone interact. energy: -0.166
local terms energy: -158.341506
where:
bonds (distance) C4'-P energy: -31.084
bonds (distance) P-C4' energy: -34.797
flat angles C4'-P-C4' energy: -36.258
flat angles P-C4'-P energy: -20.708
tors. eta vs tors. theta energy: -35.494
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -500.184368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.184368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.732880 (E_RNA)
where:
Base-Base interactions energy: -347.526
where: short stacking energy: -143.780
Base-Backbone interact. energy: 0.501
local terms energy: -159.708013
where:
bonds (distance) C4'-P energy: -27.215
bonds (distance) P-C4' energy: -33.974
flat angles C4'-P-C4' energy: -29.812
flat angles P-C4'-P energy: -27.156
tors. eta vs tors. theta energy: -41.551
Dist. restrs. and SS energy: 6.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -516.254588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.254588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.587351 (E_RNA)
where:
Base-Base interactions energy: -361.019
where: short stacking energy: -147.197
Base-Backbone interact. energy: -0.270
local terms energy: -155.297707
where:
bonds (distance) C4'-P energy: -27.189
bonds (distance) P-C4' energy: -27.209
flat angles C4'-P-C4' energy: -33.583
flat angles P-C4'-P energy: -23.561
tors. eta vs tors. theta energy: -43.757
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: 1
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -497.686720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.686720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.999463 (E_RNA)
where:
Base-Base interactions energy: -348.095
where: short stacking energy: -145.107
Base-Backbone interact. energy: -1.680
local terms energy: -148.224684
where:
bonds (distance) C4'-P energy: -30.716
bonds (distance) P-C4' energy: -27.383
flat angles C4'-P-C4' energy: -32.061
flat angles P-C4'-P energy: -19.837
tors. eta vs tors. theta energy: -38.228
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: 5
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -461.769127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.769127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.856989 (E_RNA)
where:
Base-Base interactions energy: -311.493
where: short stacking energy: -123.511
Base-Backbone interact. energy: 0.109
local terms energy: -151.473485
where:
bonds (distance) C4'-P energy: -26.603
bonds (distance) P-C4' energy: -33.220
flat angles C4'-P-C4' energy: -34.439
flat angles P-C4'-P energy: -24.579
tors. eta vs tors. theta energy: -32.632
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -435.646214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.646214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.005725 (E_RNA)
where:
Base-Base interactions energy: -306.854
where: short stacking energy: -129.074
Base-Backbone interact. energy: -0.971
local terms energy: -131.179758
where:
bonds (distance) C4'-P energy: -32.391
bonds (distance) P-C4' energy: -29.744
flat angles C4'-P-C4' energy: -27.370
flat angles P-C4'-P energy: -12.469
tors. eta vs tors. theta energy: -29.205
Dist. restrs. and SS energy: 3.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -438.834903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.834903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.928044 (E_RNA)
where:
Base-Base interactions energy: -306.117
where: short stacking energy: -106.595
Base-Backbone interact. energy: -1.071
local terms energy: -132.740470
where:
bonds (distance) C4'-P energy: -26.733
bonds (distance) P-C4' energy: -30.549
flat angles C4'-P-C4' energy: -30.858
flat angles P-C4'-P energy: -22.003
tors. eta vs tors. theta energy: -22.596
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: 9, replica: 9
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -417.485577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.485577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.832965 (E_RNA)
where:
Base-Base interactions energy: -278.727
where: short stacking energy: -114.779
Base-Backbone interact. energy: -1.126
local terms energy: -137.980445
where:
bonds (distance) C4'-P energy: -33.870
bonds (distance) P-C4' energy: -30.346
flat angles C4'-P-C4' energy: -32.007
flat angles P-C4'-P energy: -18.372
tors. eta vs tors. theta energy: -23.385
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: 7
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -428.477269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.477269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.104974 (E_RNA)
where:
Base-Base interactions energy: -294.273
where: short stacking energy: -117.758
Base-Backbone interact. energy: -0.183
local terms energy: -134.649116
where:
bonds (distance) C4'-P energy: -30.364
bonds (distance) P-C4' energy: -33.437
flat angles C4'-P-C4' energy: -31.714
flat angles P-C4'-P energy: -10.240
tors. eta vs tors. theta energy: -28.894
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -543.827831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.827831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.068922 (E_RNA)
where:
Base-Base interactions energy: -370.685
where: short stacking energy: -156.443
Base-Backbone interact. energy: 0.519
local terms energy: -173.903123
where:
bonds (distance) C4'-P energy: -35.676
bonds (distance) P-C4' energy: -34.800
flat angles C4'-P-C4' energy: -39.092
flat angles P-C4'-P energy: -23.069
tors. eta vs tors. theta energy: -41.266
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -531.396992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.396992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.948026 (E_RNA)
where:
Base-Base interactions energy: -363.114
where: short stacking energy: -149.672
Base-Backbone interact. energy: -1.165
local terms energy: -168.668820
where:
bonds (distance) C4'-P energy: -31.950
bonds (distance) P-C4' energy: -31.425
flat angles C4'-P-C4' energy: -38.228
flat angles P-C4'-P energy: -28.269
tors. eta vs tors. theta energy: -38.797
Dist. restrs. and SS energy: 1.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -524.207180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.207180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.270885 (E_RNA)
where:
Base-Base interactions energy: -351.272
where: short stacking energy: -146.660
Base-Backbone interact. energy: -0.801
local terms energy: -172.198635
where:
bonds (distance) C4'-P energy: -32.878
bonds (distance) P-C4' energy: -38.060
flat angles C4'-P-C4' energy: -36.713
flat angles P-C4'-P energy: -20.597
tors. eta vs tors. theta energy: -43.952
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -499.262251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.262251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.746380 (E_RNA)
where:
Base-Base interactions energy: -344.254
where: short stacking energy: -139.089
Base-Backbone interact. energy: -0.422
local terms energy: -160.069801
where:
bonds (distance) C4'-P energy: -29.552
bonds (distance) P-C4' energy: -35.059
flat angles C4'-P-C4' energy: -37.877
flat angles P-C4'-P energy: -20.268
tors. eta vs tors. theta energy: -37.314
Dist. restrs. and SS energy: 5.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -488.000366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.000366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.246644 (E_RNA)
where:
Base-Base interactions energy: -335.548
where: short stacking energy: -135.861
Base-Backbone interact. energy: -0.234
local terms energy: -152.465084
where:
bonds (distance) C4'-P energy: -30.885
bonds (distance) P-C4' energy: -36.840
flat angles C4'-P-C4' energy: -31.128
flat angles P-C4'-P energy: -10.973
tors. eta vs tors. theta energy: -42.640
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -486.265650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.265650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.855224 (E_RNA)
where:
Base-Base interactions energy: -338.317
where: short stacking energy: -128.000
Base-Backbone interact. energy: -0.406
local terms energy: -148.132620
where:
bonds (distance) C4'-P energy: -25.871
bonds (distance) P-C4' energy: -33.344
flat angles C4'-P-C4' energy: -31.963
flat angles P-C4'-P energy: -22.510
tors. eta vs tors. theta energy: -34.445
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -471.399179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.399179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.568111 (E_RNA)
where:
Base-Base interactions energy: -323.485
where: short stacking energy: -126.630
Base-Backbone interact. energy: -0.407
local terms energy: -147.675859
where:
bonds (distance) C4'-P energy: -36.351
bonds (distance) P-C4' energy: -24.850
flat angles C4'-P-C4' energy: -36.180
flat angles P-C4'-P energy: -18.350
tors. eta vs tors. theta energy: -31.945
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: 3
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -425.543242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.543242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.051742 (E_RNA)
where:
Base-Base interactions energy: -298.405
where: short stacking energy: -128.225
Base-Backbone interact. energy: 4.939
local terms energy: -141.586319
where:
bonds (distance) C4'-P energy: -30.762
bonds (distance) P-C4' energy: -32.492
flat angles C4'-P-C4' energy: -34.109
flat angles P-C4'-P energy: -16.454
tors. eta vs tors. theta energy: -27.770
Dist. restrs. and SS energy: 9.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -428.578099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.578099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.121435 (E_RNA)
where:
Base-Base interactions energy: -301.711
where: short stacking energy: -112.814
Base-Backbone interact. energy: -0.855
local terms energy: -126.555078
where:
bonds (distance) C4'-P energy: -26.978
bonds (distance) P-C4' energy: -22.660
flat angles C4'-P-C4' energy: -28.574
flat angles P-C4'-P energy: -19.179
tors. eta vs tors. theta energy: -29.163
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -416.118726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.118726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.801754 (E_RNA)
where:
Base-Base interactions energy: -282.336
where: short stacking energy: -111.528
Base-Backbone interact. energy: -0.413
local terms energy: -134.053557
where:
bonds (distance) C4'-P energy: -24.575
bonds (distance) P-C4' energy: -26.034
flat angles C4'-P-C4' energy: -36.715
flat angles P-C4'-P energy: -15.162
tors. eta vs tors. theta energy: -31.568
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -550.340688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.340688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.606925 (E_RNA)
where:
Base-Base interactions energy: -387.995
where: short stacking energy: -153.721
Base-Backbone interact. energy: -0.233
local terms energy: -162.378639
where:
bonds (distance) C4'-P energy: -29.904
bonds (distance) P-C4' energy: -35.399
flat angles C4'-P-C4' energy: -36.473
flat angles P-C4'-P energy: -23.913
tors. eta vs tors. theta energy: -36.690
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: 2
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -528.568815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.568815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.748312 (E_RNA)
where:
Base-Base interactions energy: -363.106
where: short stacking energy: -154.263
Base-Backbone interact. energy: -0.428
local terms energy: -165.214614
where:
bonds (distance) C4'-P energy: -32.735
bonds (distance) P-C4' energy: -34.501
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -24.766
tors. eta vs tors. theta energy: -43.635
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: 8
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -503.991811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.991811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.755404 (E_RNA)
where:
Base-Base interactions energy: -347.467
where: short stacking energy: -129.631
Base-Backbone interact. energy: -1.243
local terms energy: -157.045160
where:
bonds (distance) C4'-P energy: -29.832
bonds (distance) P-C4' energy: -35.671
flat angles C4'-P-C4' energy: -39.216
flat angles P-C4'-P energy: -20.109
tors. eta vs tors. theta energy: -32.218
Dist. restrs. and SS energy: 1.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -495.885300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.885300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.564558 (E_RNA)
where:
Base-Base interactions energy: -340.001
where: short stacking energy: -138.776
Base-Backbone interact. energy: 0.931
local terms energy: -161.494545
where:
bonds (distance) C4'-P energy: -33.222
bonds (distance) P-C4' energy: -36.074
flat angles C4'-P-C4' energy: -33.203
flat angles P-C4'-P energy: -17.745
tors. eta vs tors. theta energy: -41.251
Dist. restrs. and SS energy: 4.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -506.491109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.491109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.206071 (E_RNA)
where:
Base-Base interactions energy: -345.918
where: short stacking energy: -148.464
Base-Backbone interact. energy: -0.219
local terms energy: -161.068833
where:
bonds (distance) C4'-P energy: -32.644
bonds (distance) P-C4' energy: -33.372
flat angles C4'-P-C4' energy: -34.178
flat angles P-C4'-P energy: -16.641
tors. eta vs tors. theta energy: -44.234
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: 10
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -470.936434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.936434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.123327 (E_RNA)
where:
Base-Base interactions energy: -316.872
where: short stacking energy: -136.365
Base-Backbone interact. energy: -0.273
local terms energy: -153.978446
where:
bonds (distance) C4'-P energy: -21.916
bonds (distance) P-C4' energy: -35.047
flat angles C4'-P-C4' energy: -36.653
flat angles P-C4'-P energy: -24.414
tors. eta vs tors. theta energy: -35.948
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: 1
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -475.120905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.120905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.629479 (E_RNA)
where:
Base-Base interactions energy: -338.299
where: short stacking energy: -128.760
Base-Backbone interact. energy: -0.522
local terms energy: -136.808297
where:
bonds (distance) C4'-P energy: -34.292
bonds (distance) P-C4' energy: -21.822
flat angles C4'-P-C4' energy: -28.272
flat angles P-C4'-P energy: -17.271
tors. eta vs tors. theta energy: -35.151
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -426.436006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.436006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.822757 (E_RNA)
where:
Base-Base interactions energy: -303.529
where: short stacking energy: -117.082
Base-Backbone interact. energy: -0.297
local terms energy: -122.996770
where:
bonds (distance) C4'-P energy: -26.775
bonds (distance) P-C4' energy: -25.063
flat angles C4'-P-C4' energy: -23.928
flat angles P-C4'-P energy: -19.613
tors. eta vs tors. theta energy: -27.618
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -433.719002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.719002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.309958 (E_RNA)
where:
Base-Base interactions energy: -292.527
where: short stacking energy: -103.346
Base-Backbone interact. energy: -1.431
local terms energy: -140.352236
where:
bonds (distance) C4'-P energy: -29.548
bonds (distance) P-C4' energy: -29.341
flat angles C4'-P-C4' energy: -36.240
flat angles P-C4'-P energy: -21.032
tors. eta vs tors. theta energy: -24.191
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: 10, replica: 9
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -425.627504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.627504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.990521 (E_RNA)
where:
Base-Base interactions energy: -296.832
where: short stacking energy: -119.103
Base-Backbone interact. energy: 0.495
local terms energy: -129.653400
where:
bonds (distance) C4'-P energy: -25.001
bonds (distance) P-C4' energy: -18.288
flat angles C4'-P-C4' energy: -25.142
flat angles P-C4'-P energy: -23.654
tors. eta vs tors. theta energy: -37.567
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: 1, replica: 6
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -541.756052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.756052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.884556 (E_RNA)
where:
Base-Base interactions energy: -382.179
where: short stacking energy: -147.074
Base-Backbone interact. energy: -0.569
local terms energy: -159.136253
where:
bonds (distance) C4'-P energy: -34.898
bonds (distance) P-C4' energy: -26.712
flat angles C4'-P-C4' energy: -33.524
flat angles P-C4'-P energy: -23.190
tors. eta vs tors. theta energy: -40.812
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: 2, replica: 2
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -532.216819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.216819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.317414 (E_RNA)
where:
Base-Base interactions energy: -365.253
where: short stacking energy: -151.558
Base-Backbone interact. energy: -0.809
local terms energy: -166.255033
where:
bonds (distance) C4'-P energy: -36.740
bonds (distance) P-C4' energy: -29.652
flat angles C4'-P-C4' energy: -35.005
flat angles P-C4'-P energy: -25.145
tors. eta vs tors. theta energy: -39.714
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: 8
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -485.121862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.121862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.060639 (E_RNA)
where:
Base-Base interactions energy: -331.884
where: short stacking energy: -132.824
Base-Backbone interact. energy: -0.506
local terms energy: -153.670642
where:
bonds (distance) C4'-P energy: -21.629
bonds (distance) P-C4' energy: -34.495
flat angles C4'-P-C4' energy: -32.222
flat angles P-C4'-P energy: -25.857
tors. eta vs tors. theta energy: -39.469
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: 4
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -503.601341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.601341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.862770 (E_RNA)
where:
Base-Base interactions energy: -352.873
where: short stacking energy: -150.079
Base-Backbone interact. energy: -0.008
local terms energy: -154.981555
where:
bonds (distance) C4'-P energy: -32.399
bonds (distance) P-C4' energy: -25.469
flat angles C4'-P-C4' energy: -35.662
flat angles P-C4'-P energy: -19.706
tors. eta vs tors. theta energy: -41.746
Dist. restrs. and SS energy: 4.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -503.545982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.545982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.137568 (E_RNA)
where:
Base-Base interactions energy: -344.345
where: short stacking energy: -134.108
Base-Backbone interact. energy: -0.296
local terms energy: -159.496724
where:
bonds (distance) C4'-P energy: -34.103
bonds (distance) P-C4' energy: -32.118
flat angles C4'-P-C4' energy: -34.952
flat angles P-C4'-P energy: -17.067
tors. eta vs tors. theta energy: -41.256
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -485.670998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.670998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.950226 (E_RNA)
where:
Base-Base interactions energy: -328.531
where: short stacking energy: -127.422
Base-Backbone interact. energy: -1.288
local terms energy: -156.131535
where:
bonds (distance) C4'-P energy: -31.355
bonds (distance) P-C4' energy: -33.048
flat angles C4'-P-C4' energy: -32.756
flat angles P-C4'-P energy: -17.040
tors. eta vs tors. theta energy: -41.933
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: 1
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -479.557991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.557991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.151998 (E_RNA)
where:
Base-Base interactions energy: -339.808
where: short stacking energy: -129.114
Base-Backbone interact. energy: -0.632
local terms energy: -139.712624
where:
bonds (distance) C4'-P energy: -28.452
bonds (distance) P-C4' energy: -33.799
flat angles C4'-P-C4' energy: -25.778
flat angles P-C4'-P energy: -18.040
tors. eta vs tors. theta energy: -33.644
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: 7
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -421.276453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.276453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.765407 (E_RNA)
where:
Base-Base interactions energy: -287.610
where: short stacking energy: -110.034
Base-Backbone interact. energy: -1.115
local terms energy: -133.040813
where:
bonds (distance) C4'-P energy: -25.367
bonds (distance) P-C4' energy: -28.625
flat angles C4'-P-C4' energy: -31.543
flat angles P-C4'-P energy: -19.320
tors. eta vs tors. theta energy: -28.186
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -455.385855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.385855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.675545 (E_RNA)
where:
Base-Base interactions energy: -324.264
where: short stacking energy: -134.184
Base-Backbone interact. energy: -1.022
local terms energy: -130.390200
where:
bonds (distance) C4'-P energy: -22.735
bonds (distance) P-C4' energy: -29.032
flat angles C4'-P-C4' energy: -23.961
flat angles P-C4'-P energy: -19.534
tors. eta vs tors. theta energy: -35.128
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: 3
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -418.234632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.234632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.365065 (E_RNA)
where:
Base-Base interactions energy: -284.094
where: short stacking energy: -104.921
Base-Backbone interact. energy: -0.771
local terms energy: -133.500274
where:
bonds (distance) C4'-P energy: -28.173
bonds (distance) P-C4' energy: -30.715
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -21.091
tors. eta vs tors. theta energy: -22.495
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: 6
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -543.670017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.670017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.216359 (E_RNA)
where:
Base-Base interactions energy: -392.363
where: short stacking energy: -152.479
Base-Backbone interact. energy: 2.387
local terms energy: -154.240729
where:
bonds (distance) C4'-P energy: -23.698
bonds (distance) P-C4' energy: -34.630
flat angles C4'-P-C4' energy: -35.783
flat angles P-C4'-P energy: -20.436
tors. eta vs tors. theta energy: -39.694
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: 8
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -529.882370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.882370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.565528 (E_RNA)
where:
Base-Base interactions energy: -381.078
where: short stacking energy: -148.519
Base-Backbone interact. energy: -1.112
local terms energy: -151.375790
where:
bonds (distance) C4'-P energy: -28.313
bonds (distance) P-C4' energy: -29.651
flat angles C4'-P-C4' energy: -35.702
flat angles P-C4'-P energy: -17.575
tors. eta vs tors. theta energy: -40.135
Dist. restrs. and SS energy: 3.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -519.973238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.973238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.115381 (E_RNA)
where:
Base-Base interactions energy: -361.316
where: short stacking energy: -142.997
Base-Backbone interact. energy: -0.211
local terms energy: -158.589021
where:
bonds (distance) C4'-P energy: -33.429
bonds (distance) P-C4' energy: -33.048
flat angles C4'-P-C4' energy: -28.633
flat angles P-C4'-P energy: -25.900
tors. eta vs tors. theta energy: -37.579
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: 4, replica: 4
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -505.250670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.250670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.029589 (E_RNA)
where:
Base-Base interactions energy: -342.096
where: short stacking energy: -129.733
Base-Backbone interact. energy: -0.958
local terms energy: -166.975659
where:
bonds (distance) C4'-P energy: -34.214
bonds (distance) P-C4' energy: -41.080
flat angles C4'-P-C4' energy: -33.701
flat angles P-C4'-P energy: -22.316
tors. eta vs tors. theta energy: -35.665
Dist. restrs. and SS energy: 4.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -510.078848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.078848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.333494 (E_RNA)
where:
Base-Base interactions energy: -359.160
where: short stacking energy: -132.029
Base-Backbone interact. energy: 2.241
local terms energy: -153.414299
where:
bonds (distance) C4'-P energy: -28.189
bonds (distance) P-C4' energy: -27.575
flat angles C4'-P-C4' energy: -35.137
flat angles P-C4'-P energy: -21.727
tors. eta vs tors. theta energy: -40.786
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: 6, replica: 10
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -486.587488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.587488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.992054 (E_RNA)
where:
Base-Base interactions energy: -329.184
where: short stacking energy: -131.420
Base-Backbone interact. energy: -0.107
local terms energy: -157.700912
where:
bonds (distance) C4'-P energy: -29.736
bonds (distance) P-C4' energy: -25.730
flat angles C4'-P-C4' energy: -36.232
flat angles P-C4'-P energy: -23.647
tors. eta vs tors. theta energy: -42.356
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -470.331991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.331991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.245786 (E_RNA)
where:
Base-Base interactions energy: -329.570
where: short stacking energy: -125.348
Base-Backbone interact. energy: -0.978
local terms energy: -140.697762
where:
bonds (distance) C4'-P energy: -26.042
bonds (distance) P-C4' energy: -33.770
flat angles C4'-P-C4' energy: -31.548
flat angles P-C4'-P energy: -20.956
tors. eta vs tors. theta energy: -28.382
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: 9
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -461.257726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.257726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.069228 (E_RNA)
where:
Base-Base interactions energy: -324.706
where: short stacking energy: -115.879
Base-Backbone interact. energy: -0.419
local terms energy: -137.943563
where:
bonds (distance) C4'-P energy: -25.683
bonds (distance) P-C4' energy: -25.694
flat angles C4'-P-C4' energy: -31.925
flat angles P-C4'-P energy: -18.374
tors. eta vs tors. theta energy: -36.267
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: 9, replica: 7
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -424.558900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.558900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.973710 (E_RNA)
where:
Base-Base interactions energy: -289.192
where: short stacking energy: -106.323
Base-Backbone interact. energy: -0.268
local terms energy: -135.513867
where:
bonds (distance) C4'-P energy: -30.499
bonds (distance) P-C4' energy: -23.246
flat angles C4'-P-C4' energy: -29.407
flat angles P-C4'-P energy: -23.978
tors. eta vs tors. theta energy: -28.384
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -410.919651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.919651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.310290 (E_RNA)
where:
Base-Base interactions energy: -288.277
where: short stacking energy: -109.184
Base-Backbone interact. energy: -0.838
local terms energy: -122.195515
where:
bonds (distance) C4'-P energy: -27.706
bonds (distance) P-C4' energy: -26.190
flat angles C4'-P-C4' energy: -24.814
flat angles P-C4'-P energy: -22.124
tors. eta vs tors. theta energy: -21.362
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -543.024733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.024733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.910417 (E_RNA)
where:
Base-Base interactions energy: -380.274
where: short stacking energy: -147.449
Base-Backbone interact. energy: 0.509
local terms energy: -164.145225
where:
bonds (distance) C4'-P energy: -33.964
bonds (distance) P-C4' energy: -34.211
flat angles C4'-P-C4' energy: -36.097
flat angles P-C4'-P energy: -23.400
tors. eta vs tors. theta energy: -36.472
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: 8
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -513.103252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.103252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.315645 (E_RNA)
where:
Base-Base interactions energy: -347.030
where: short stacking energy: -133.308
Base-Backbone interact. energy: -1.720
local terms energy: -164.566364
where:
bonds (distance) C4'-P energy: -30.597
bonds (distance) P-C4' energy: -35.979
flat angles C4'-P-C4' energy: -37.474
flat angles P-C4'-P energy: -28.122
tors. eta vs tors. theta energy: -32.395
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -534.326015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.326015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.335954 (E_RNA)
where:
Base-Base interactions energy: -369.682
where: short stacking energy: -155.574
Base-Backbone interact. energy: -0.511
local terms energy: -169.142245
where:
bonds (distance) C4'-P energy: -26.563
bonds (distance) P-C4' energy: -33.851
flat angles C4'-P-C4' energy: -42.809
flat angles P-C4'-P energy: -16.701
tors. eta vs tors. theta energy: -49.219
Dist. restrs. and SS energy: 5.010 (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: 2
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -481.484887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.484887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.706654 (E_RNA)
where:
Base-Base interactions energy: -333.364
where: short stacking energy: -110.848
Base-Backbone interact. energy: -1.173
local terms energy: -147.169512
where:
bonds (distance) C4'-P energy: -30.715
bonds (distance) P-C4' energy: -30.401
flat angles C4'-P-C4' energy: -30.152
flat angles P-C4'-P energy: -22.913
tors. eta vs tors. theta energy: -32.989
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -513.620750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.620750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.340017 (E_RNA)
where:
Base-Base interactions energy: -355.034
where: short stacking energy: -157.977
Base-Backbone interact. energy: 0.613
local terms energy: -159.919005
where:
bonds (distance) C4'-P energy: -31.578
bonds (distance) P-C4' energy: -27.729
flat angles C4'-P-C4' energy: -32.516
flat angles P-C4'-P energy: -23.803
tors. eta vs tors. theta energy: -44.293
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -488.977348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.977348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.483932 (E_RNA)
where:
Base-Base interactions energy: -344.864
where: short stacking energy: -136.232
Base-Backbone interact. energy: 0.734
local terms energy: -145.354725
where:
bonds (distance) C4'-P energy: -23.715
bonds (distance) P-C4' energy: -36.831
flat angles C4'-P-C4' energy: -28.555
flat angles P-C4'-P energy: -17.918
tors. eta vs tors. theta energy: -38.336
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: 9
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -473.198725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.198725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.376303 (E_RNA)
where:
Base-Base interactions energy: -332.035
where: short stacking energy: -121.699
Base-Backbone interact. energy: 0.132
local terms energy: -141.473117
where:
bonds (distance) C4'-P energy: -23.860
bonds (distance) P-C4' energy: -31.004
flat angles C4'-P-C4' energy: -31.028
flat angles P-C4'-P energy: -22.850
tors. eta vs tors. theta energy: -32.731
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: 1
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -467.257139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.257139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.521516 (E_RNA)
where:
Base-Base interactions energy: -314.825
where: short stacking energy: -121.209
Base-Backbone interact. energy: 0.039
local terms energy: -152.735656
where:
bonds (distance) C4'-P energy: -34.648
bonds (distance) P-C4' energy: -27.867
flat angles C4'-P-C4' energy: -31.235
flat angles P-C4'-P energy: -26.760
tors. eta vs tors. theta energy: -32.225
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -436.102483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.102483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.380771 (E_RNA)
where:
Base-Base interactions energy: -294.584
where: short stacking energy: -115.493
Base-Backbone interact. energy: -1.461
local terms energy: -140.336015
where:
bonds (distance) C4'-P energy: -26.259
bonds (distance) P-C4' energy: -27.336
flat angles C4'-P-C4' energy: -34.571
flat angles P-C4'-P energy: -17.190
tors. eta vs tors. theta energy: -34.980
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: 10, replica: 3
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -393.387655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.387655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.048678 (E_RNA)
where:
Base-Base interactions energy: -269.342
where: short stacking energy: -104.181
Base-Backbone interact. energy: -0.520
local terms energy: -125.187341
where:
bonds (distance) C4'-P energy: -24.484
bonds (distance) P-C4' energy: -35.363
flat angles C4'-P-C4' energy: -25.140
flat angles P-C4'-P energy: -14.678
tors. eta vs tors. theta energy: -25.522
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -552.871364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.871364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.035736 (E_RNA)
where:
Base-Base interactions energy: -390.329
where: short stacking energy: -154.183
Base-Backbone interact. energy: 0.867
local terms energy: -163.573228
where:
bonds (distance) C4'-P energy: -28.158
bonds (distance) P-C4' energy: -34.926
flat angles C4'-P-C4' energy: -37.803
flat angles P-C4'-P energy: -21.986
tors. eta vs tors. theta energy: -40.700
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -533.623977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.623977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.026704 (E_RNA)
where:
Base-Base interactions energy: -368.621
where: short stacking energy: -146.165
Base-Backbone interact. energy: -0.259
local terms energy: -170.146772
where:
bonds (distance) C4'-P energy: -32.703
bonds (distance) P-C4' energy: -31.056
flat angles C4'-P-C4' energy: -34.876
flat angles P-C4'-P energy: -22.907
tors. eta vs tors. theta energy: -48.604
Dist. restrs. and SS energy: 5.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -518.181143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.181143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.982985 (E_RNA)
where:
Base-Base interactions energy: -349.976
where: short stacking energy: -133.225
Base-Backbone interact. energy: 0.142
local terms energy: -170.149440
where:
bonds (distance) C4'-P energy: -32.395
bonds (distance) P-C4' energy: -34.526
flat angles C4'-P-C4' energy: -36.331
flat angles P-C4'-P energy: -25.367
tors. eta vs tors. theta energy: -41.530
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -514.536411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.536411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.849784 (E_RNA)
where:
Base-Base interactions energy: -353.955
where: short stacking energy: -147.768
Base-Backbone interact. energy: 0.360
local terms energy: -162.255426
where:
bonds (distance) C4'-P energy: -30.200
bonds (distance) P-C4' energy: -29.543
flat angles C4'-P-C4' energy: -39.072
flat angles P-C4'-P energy: -23.303
tors. eta vs tors. theta energy: -40.136
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -497.617702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.617702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.842770 (E_RNA)
where:
Base-Base interactions energy: -344.050
where: short stacking energy: -138.914
Base-Backbone interact. energy: -1.938
local terms energy: -151.854741
where:
bonds (distance) C4'-P energy: -33.897
bonds (distance) P-C4' energy: -25.726
flat angles C4'-P-C4' energy: -34.558
flat angles P-C4'-P energy: -18.602
tors. eta vs tors. theta energy: -39.072
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: 6, replica: 9
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -482.765444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.765444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.019329 (E_RNA)
where:
Base-Base interactions energy: -336.725
where: short stacking energy: -140.939
Base-Backbone interact. energy: -0.018
local terms energy: -146.275831
where:
bonds (distance) C4'-P energy: -27.120
bonds (distance) P-C4' energy: -33.374
flat angles C4'-P-C4' energy: -30.554
flat angles P-C4'-P energy: -21.940
tors. eta vs tors. theta energy: -33.287
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: 7, replica: 5
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -467.565116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.565116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.071424 (E_RNA)
where:
Base-Base interactions energy: -333.394
where: short stacking energy: -131.665
Base-Backbone interact. energy: -1.592
local terms energy: -133.085376
where:
bonds (distance) C4'-P energy: -24.182
bonds (distance) P-C4' energy: -31.126
flat angles C4'-P-C4' energy: -27.040
flat angles P-C4'-P energy: -17.050
tors. eta vs tors. theta energy: -33.688
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: 8, replica: 1
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -465.544014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.544014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.690762 (E_RNA)
where:
Base-Base interactions energy: -326.453
where: short stacking energy: -135.082
Base-Backbone interact. energy: -1.164
local terms energy: -139.074278
where:
bonds (distance) C4'-P energy: -28.789
bonds (distance) P-C4' energy: -28.706
flat angles C4'-P-C4' energy: -28.692
flat angles P-C4'-P energy: -12.472
tors. eta vs tors. theta energy: -40.416
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -423.708082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.708082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.067962 (E_RNA)
where:
Base-Base interactions energy: -282.496
where: short stacking energy: -118.343
Base-Backbone interact. energy: -0.865
local terms energy: -141.707129
where:
bonds (distance) C4'-P energy: -32.724
bonds (distance) P-C4' energy: -27.734
flat angles C4'-P-C4' energy: -32.633
flat angles P-C4'-P energy: -18.143
tors. eta vs tors. theta energy: -30.474
Dist. restrs. and SS energy: 1.360 (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: 3
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -372.169688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.169688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.384687 (E_RNA)
where:
Base-Base interactions energy: -265.723
where: short stacking energy: -104.498
Base-Backbone interact. energy: 1.749
local terms energy: -120.410952
where:
bonds (distance) C4'-P energy: -30.749
bonds (distance) P-C4' energy: -23.600
flat angles C4'-P-C4' energy: -30.433
flat angles P-C4'-P energy: -20.746
tors. eta vs tors. theta energy: -14.883
Dist. restrs. and SS energy: 12.215 (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: 4
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -551.142896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.142896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.421736 (E_RNA)
where:
Base-Base interactions energy: -389.490
where: short stacking energy: -163.852
Base-Backbone interact. energy: -0.370
local terms energy: -166.561989
where:
bonds (distance) C4'-P energy: -28.091
bonds (distance) P-C4' energy: -27.954
flat angles C4'-P-C4' energy: -38.756
flat angles P-C4'-P energy: -22.679
tors. eta vs tors. theta energy: -49.082
Dist. restrs. and SS energy: 5.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -542.410682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.410682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.577261 (E_RNA)
where:
Base-Base interactions energy: -381.068
where: short stacking energy: -152.640
Base-Backbone interact. energy: 2.163
local terms energy: -163.672445
where:
bonds (distance) C4'-P energy: -31.949
bonds (distance) P-C4' energy: -29.395
flat angles C4'-P-C4' energy: -35.057
flat angles P-C4'-P energy: -27.429
tors. eta vs tors. theta energy: -39.843
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: 10
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -519.859873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.859873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.961031 (E_RNA)
where:
Base-Base interactions energy: -360.034
where: short stacking energy: -143.925
Base-Backbone interact. energy: 0.951
local terms energy: -160.877790
where:
bonds (distance) C4'-P energy: -30.765
bonds (distance) P-C4' energy: -34.111
flat angles C4'-P-C4' energy: -32.534
flat angles P-C4'-P energy: -28.081
tors. eta vs tors. theta energy: -35.387
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: 8
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -509.508810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.508810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.581365 (E_RNA)
where:
Base-Base interactions energy: -356.346
where: short stacking energy: -136.622
Base-Backbone interact. energy: -1.847
local terms energy: -152.388821
where:
bonds (distance) C4'-P energy: -30.965
bonds (distance) P-C4' energy: -32.134
flat angles C4'-P-C4' energy: -33.414
flat angles P-C4'-P energy: -20.215
tors. eta vs tors. theta energy: -35.660
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -498.202505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.202505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.311366 (E_RNA)
where:
Base-Base interactions energy: -353.645
where: short stacking energy: -139.398
Base-Backbone interact. energy: -0.112
local terms energy: -144.554070
where:
bonds (distance) C4'-P energy: -27.178
bonds (distance) P-C4' energy: -24.951
flat angles C4'-P-C4' energy: -33.821
flat angles P-C4'-P energy: -18.594
tors. eta vs tors. theta energy: -40.010
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: 6, replica: 9
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -484.118120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.118120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.405682 (E_RNA)
where:
Base-Base interactions energy: -340.005
where: short stacking energy: -142.007
Base-Backbone interact. energy: -0.448
local terms energy: -143.952102
where:
bonds (distance) C4'-P energy: -28.393
bonds (distance) P-C4' energy: -32.081
flat angles C4'-P-C4' energy: -25.180
flat angles P-C4'-P energy: -24.745
tors. eta vs tors. theta energy: -33.553
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: 7, replica: 1
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -477.285210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.285210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.672034 (E_RNA)
where:
Base-Base interactions energy: -319.227
where: short stacking energy: -127.401
Base-Backbone interact. energy: -0.419
local terms energy: -158.026151
where:
bonds (distance) C4'-P energy: -32.231
bonds (distance) P-C4' energy: -29.457
flat angles C4'-P-C4' energy: -36.655
flat angles P-C4'-P energy: -21.204
tors. eta vs tors. theta energy: -38.480
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: 5
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -441.946571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.946571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.538066 (E_RNA)
where:
Base-Base interactions energy: -300.426
where: short stacking energy: -122.342
Base-Backbone interact. energy: -0.259
local terms energy: -141.853009
where:
bonds (distance) C4'-P energy: -33.380
bonds (distance) P-C4' energy: -35.044
flat angles C4'-P-C4' energy: -30.918
flat angles P-C4'-P energy: -11.897
tors. eta vs tors. theta energy: -30.615
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: 7
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -421.994470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.994470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.422884 (E_RNA)
where:
Base-Base interactions energy: -299.930
where: short stacking energy: -115.268
Base-Backbone interact. energy: -1.152
local terms energy: -121.340851
where:
bonds (distance) C4'-P energy: -30.422
bonds (distance) P-C4' energy: -23.532
flat angles C4'-P-C4' energy: -24.421
flat angles P-C4'-P energy: -12.006
tors. eta vs tors. theta energy: -30.960
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: 10, replica: 3
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -349.595618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.595618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.266191 (E_RNA)
where:
Base-Base interactions energy: -243.976
where: short stacking energy: -90.042
Base-Backbone interact. energy: -0.480
local terms energy: -106.810885
where:
bonds (distance) C4'-P energy: -22.748
bonds (distance) P-C4' energy: -29.081
flat angles C4'-P-C4' energy: -20.988
flat angles P-C4'-P energy: -14.569
tors. eta vs tors. theta energy: -19.426
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -547.386575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.386575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.570691 (E_RNA)
where:
Base-Base interactions energy: -388.253
where: short stacking energy: -163.482
Base-Backbone interact. energy: 0.173
local terms energy: -164.491287
where:
bonds (distance) C4'-P energy: -28.427
bonds (distance) P-C4' energy: -33.172
flat angles C4'-P-C4' energy: -35.841
flat angles P-C4'-P energy: -17.665
tors. eta vs tors. theta energy: -49.385
Dist. restrs. and SS energy: 5.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -549.949635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.949635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.195076 (E_RNA)
where:
Base-Base interactions energy: -376.952
where: short stacking energy: -165.658
Base-Backbone interact. energy: -1.595
local terms energy: -171.648716
where:
bonds (distance) C4'-P energy: -31.707
bonds (distance) P-C4' energy: -30.861
flat angles C4'-P-C4' energy: -42.200
flat angles P-C4'-P energy: -20.327
tors. eta vs tors. theta energy: -46.554
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -532.551683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.551683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.657598 (E_RNA)
where:
Base-Base interactions energy: -382.247
where: short stacking energy: -137.416
Base-Backbone interact. energy: 1.281
local terms energy: -151.691686
where:
bonds (distance) C4'-P energy: -36.117
bonds (distance) P-C4' energy: -23.759
flat angles C4'-P-C4' energy: -36.340
flat angles P-C4'-P energy: -19.952
tors. eta vs tors. theta energy: -35.524
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: 17
Temperature: 1.050000
Total energy: -505.033807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.033807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.522128 (E_RNA)
where:
Base-Base interactions energy: -351.882
where: short stacking energy: -138.433
Base-Backbone interact. energy: -2.247
local terms energy: -151.393589
where:
bonds (distance) C4'-P energy: -31.223
bonds (distance) P-C4' energy: -31.546
flat angles C4'-P-C4' energy: -30.569
flat angles P-C4'-P energy: -19.162
tors. eta vs tors. theta energy: -38.893
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -495.992734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.992734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.378911 (E_RNA)
where:
Base-Base interactions energy: -336.192
where: short stacking energy: -142.541
Base-Backbone interact. energy: -0.713
local terms energy: -159.473847
where:
bonds (distance) C4'-P energy: -32.762
bonds (distance) P-C4' energy: -34.305
flat angles C4'-P-C4' energy: -36.936
flat angles P-C4'-P energy: -18.955
tors. eta vs tors. theta energy: -36.515
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -485.162989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.162989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.698509 (E_RNA)
where:
Base-Base interactions energy: -324.791
where: short stacking energy: -133.331
Base-Backbone interact. energy: 0.983
local terms energy: -161.891262
where:
bonds (distance) C4'-P energy: -30.211
bonds (distance) P-C4' energy: -31.809
flat angles C4'-P-C4' energy: -36.377
flat angles P-C4'-P energy: -27.685
tors. eta vs tors. theta energy: -35.809
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: 9
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -461.183148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.183148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.137589 (E_RNA)
where:
Base-Base interactions energy: -325.809
where: short stacking energy: -111.966
Base-Backbone interact. energy: -1.012
local terms energy: -135.315821
where:
bonds (distance) C4'-P energy: -30.065
bonds (distance) P-C4' energy: -33.511
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -12.510
tors. eta vs tors. theta energy: -29.266
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: 8, replica: 7
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -449.194600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.194600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.921641 (E_RNA)
where:
Base-Base interactions energy: -308.854
where: short stacking energy: -124.302
Base-Backbone interact. energy: -0.258
local terms energy: -140.809637
where:
bonds (distance) C4'-P energy: -27.896
bonds (distance) P-C4' energy: -25.906
flat angles C4'-P-C4' energy: -32.383
flat angles P-C4'-P energy: -20.571
tors. eta vs tors. theta energy: -34.054
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -434.844134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.844134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.918043 (E_RNA)
where:
Base-Base interactions energy: -300.617
where: short stacking energy: -115.316
Base-Backbone interact. energy: 1.308
local terms energy: -136.609831
where:
bonds (distance) C4'-P energy: -23.443
bonds (distance) P-C4' energy: -31.469
flat angles C4'-P-C4' energy: -33.837
flat angles P-C4'-P energy: -15.437
tors. eta vs tors. theta energy: -32.425
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: 10, replica: 3
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -372.837889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.837889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.516675 (E_RNA)
where:
Base-Base interactions energy: -253.882
where: short stacking energy: -104.928
Base-Backbone interact. energy: 1.030
local terms energy: -123.664296
where:
bonds (distance) C4'-P energy: -23.519
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -28.877
flat angles P-C4'-P energy: -16.580
tors. eta vs tors. theta energy: -28.357
Dist. restrs. and SS energy: 3.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -549.358595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.358595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.919828 (E_RNA)
where:
Base-Base interactions energy: -381.141
where: short stacking energy: -164.704
Base-Backbone interact. energy: 0.174
local terms energy: -172.952276
where:
bonds (distance) C4'-P energy: -34.658
bonds (distance) P-C4' energy: -31.180
flat angles C4'-P-C4' energy: -39.166
flat angles P-C4'-P energy: -21.063
tors. eta vs tors. theta energy: -46.886
Dist. restrs. and SS energy: 4.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -540.333261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.333261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.425658 (E_RNA)
where:
Base-Base interactions energy: -373.976
where: short stacking energy: -157.601
Base-Backbone interact. energy: -1.105
local terms energy: -165.344160
where:
bonds (distance) C4'-P energy: -29.032
bonds (distance) P-C4' energy: -30.455
flat angles C4'-P-C4' energy: -33.830
flat angles P-C4'-P energy: -27.338
tors. eta vs tors. theta energy: -44.690
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: 8
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -513.587925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.587925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.268315 (E_RNA)
where:
Base-Base interactions energy: -354.102
where: short stacking energy: -150.991
Base-Backbone interact. energy: 0.372
local terms energy: -160.537960
where:
bonds (distance) C4'-P energy: -27.523
bonds (distance) P-C4' energy: -33.002
flat angles C4'-P-C4' energy: -38.299
flat angles P-C4'-P energy: -17.442
tors. eta vs tors. theta energy: -44.272
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -512.621481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.621481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.687597 (E_RNA)
where:
Base-Base interactions energy: -374.943
where: short stacking energy: -142.531
Base-Backbone interact. energy: 2.561
local terms energy: -140.305046
where:
bonds (distance) C4'-P energy: -30.335
bonds (distance) P-C4' energy: -21.222
flat angles C4'-P-C4' energy: -34.578
flat angles P-C4'-P energy: -23.238
tors. eta vs tors. theta energy: -30.931
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -498.283068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.283068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.421060 (E_RNA)
where:
Base-Base interactions energy: -336.523
where: short stacking energy: -132.738
Base-Backbone interact. energy: -1.156
local terms energy: -160.741828
where:
bonds (distance) C4'-P energy: -31.173
bonds (distance) P-C4' energy: -34.214
flat angles C4'-P-C4' energy: -37.504
flat angles P-C4'-P energy: -21.793
tors. eta vs tors. theta energy: -36.058
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -478.640124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.640124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.097314 (E_RNA)
where:
Base-Base interactions energy: -336.159
where: short stacking energy: -127.804
Base-Backbone interact. energy: 0.672
local terms energy: -143.609711
where:
bonds (distance) C4'-P energy: -33.156
bonds (distance) P-C4' energy: -30.745
flat angles C4'-P-C4' energy: -31.265
flat angles P-C4'-P energy: -11.313
tors. eta vs tors. theta energy: -37.130
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: 9
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -457.460453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.460453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.504133 (E_RNA)
where:
Base-Base interactions energy: -324.196
where: short stacking energy: -127.149
Base-Backbone interact. energy: 0.104
local terms energy: -135.411398
where:
bonds (distance) C4'-P energy: -25.087
bonds (distance) P-C4' energy: -27.142
flat angles C4'-P-C4' energy: -24.950
flat angles P-C4'-P energy: -23.525
tors. eta vs tors. theta energy: -34.707
Dist. restrs. and SS energy: 2.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -447.285029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.285029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.600428 (E_RNA)
where:
Base-Base interactions energy: -302.459
where: short stacking energy: -115.016
Base-Backbone interact. energy: -0.287
local terms energy: -144.854770
where:
bonds (distance) C4'-P energy: -34.410
bonds (distance) P-C4' energy: -28.631
flat angles C4'-P-C4' energy: -34.436
flat angles P-C4'-P energy: -16.860
tors. eta vs tors. theta energy: -30.517
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: 5
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -427.601149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.601149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.638174 (E_RNA)
where:
Base-Base interactions energy: -308.502
where: short stacking energy: -107.109
Base-Backbone interact. energy: -1.055
local terms energy: -118.082017
where:
bonds (distance) C4'-P energy: -22.663
bonds (distance) P-C4' energy: -29.075
flat angles C4'-P-C4' energy: -20.612
flat angles P-C4'-P energy: -19.816
tors. eta vs tors. theta energy: -25.916
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: 10, replica: 3
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -364.315400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.315400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.465418 (E_RNA)
where:
Base-Base interactions energy: -255.303
where: short stacking energy: -101.892
Base-Backbone interact. energy: -0.263
local terms energy: -113.898906
where:
bonds (distance) C4'-P energy: -21.521
bonds (distance) P-C4' energy: -32.379
flat angles C4'-P-C4' energy: -24.463
flat angles P-C4'-P energy: -12.904
tors. eta vs tors. theta energy: -22.632
Dist. restrs. and SS energy: 5.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -548.326430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.326430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.715297 (E_RNA)
where:
Base-Base interactions energy: -377.305
where: short stacking energy: -165.124
Base-Backbone interact. energy: -0.418
local terms energy: -175.991839
where:
bonds (distance) C4'-P energy: -32.713
bonds (distance) P-C4' energy: -32.969
flat angles C4'-P-C4' energy: -38.768
flat angles P-C4'-P energy: -24.715
tors. eta vs tors. theta energy: -46.826
Dist. restrs. and SS energy: 5.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -535.655194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.655194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.146965 (E_RNA)
where:
Base-Base interactions energy: -366.827
where: short stacking energy: -148.264
Base-Backbone interact. energy: 0.544
local terms energy: -169.863650
where:
bonds (distance) C4'-P energy: -30.932
bonds (distance) P-C4' energy: -33.295
flat angles C4'-P-C4' energy: -38.460
flat angles P-C4'-P energy: -26.432
tors. eta vs tors. theta energy: -40.744
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: 8
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -508.713354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.713354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.454877 (E_RNA)
where:
Base-Base interactions energy: -347.712
where: short stacking energy: -136.562
Base-Backbone interact. energy: -1.481
local terms energy: -160.262200
where:
bonds (distance) C4'-P energy: -32.550
bonds (distance) P-C4' energy: -33.722
flat angles C4'-P-C4' energy: -34.493
flat angles P-C4'-P energy: -19.905
tors. eta vs tors. theta energy: -39.593
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: 1
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -502.903108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.903108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.097160 (E_RNA)
where:
Base-Base interactions energy: -340.921
where: short stacking energy: -135.571
Base-Backbone interact. energy: -1.671
local terms energy: -160.505795
where:
bonds (distance) C4'-P energy: -36.259
bonds (distance) P-C4' energy: -33.045
flat angles C4'-P-C4' energy: -29.147
flat angles P-C4'-P energy: -24.704
tors. eta vs tors. theta energy: -37.350
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: 6
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -508.778697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.778697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.168372 (E_RNA)
where:
Base-Base interactions energy: -375.385
where: short stacking energy: -147.012
Base-Backbone interact. energy: 0.718
local terms energy: -134.502170
where:
bonds (distance) C4'-P energy: -30.418
bonds (distance) P-C4' energy: -22.161
flat angles C4'-P-C4' energy: -34.158
flat angles P-C4'-P energy: -8.884
tors. eta vs tors. theta energy: -38.881
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -478.521620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.521620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.805417 (E_RNA)
where:
Base-Base interactions energy: -339.212
where: short stacking energy: -134.723
Base-Backbone interact. energy: -0.489
local terms energy: -140.104340
where:
bonds (distance) C4'-P energy: -22.494
bonds (distance) P-C4' energy: -30.500
flat angles C4'-P-C4' energy: -33.498
flat angles P-C4'-P energy: -21.625
tors. eta vs tors. theta energy: -31.987
Dist. restrs. and SS energy: 1.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -459.990756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.990756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.053280 (E_RNA)
where:
Base-Base interactions energy: -322.534
where: short stacking energy: -127.446
Base-Backbone interact. energy: -0.561
local terms energy: -136.957596
where:
bonds (distance) C4'-P energy: -27.233
bonds (distance) P-C4' energy: -30.680
flat angles C4'-P-C4' energy: -28.921
flat angles P-C4'-P energy: -14.943
tors. eta vs tors. theta energy: -35.181
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: 8, replica: 7
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -438.649716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.649716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.251354 (E_RNA)
where:
Base-Base interactions energy: -316.229
where: short stacking energy: -122.643
Base-Backbone interact. energy: 5.212
local terms energy: -128.234564
where:
bonds (distance) C4'-P energy: -25.444
bonds (distance) P-C4' energy: -21.238
flat angles C4'-P-C4' energy: -31.361
flat angles P-C4'-P energy: -20.856
tors. eta vs tors. theta energy: -29.335
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: 5
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -434.222626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.222626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.746456 (E_RNA)
where:
Base-Base interactions energy: -306.371
where: short stacking energy: -115.408
Base-Backbone interact. energy: 0.697
local terms energy: -129.071933
where:
bonds (distance) C4'-P energy: -26.242
bonds (distance) P-C4' energy: -26.400
flat angles C4'-P-C4' energy: -27.334
flat angles P-C4'-P energy: -19.893
tors. eta vs tors. theta energy: -29.202
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -393.853263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.853263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.659370 (E_RNA)
where:
Base-Base interactions energy: -280.204
where: short stacking energy: -116.717
Base-Backbone interact. energy: 1.487
local terms energy: -121.942448
where:
bonds (distance) C4'-P energy: -29.437
bonds (distance) P-C4' energy: -22.380
flat angles C4'-P-C4' energy: -28.355
flat angles P-C4'-P energy: -13.514
tors. eta vs tors. theta energy: -28.257
Dist. restrs. and SS energy: 6.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -550.325551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.325551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.504631 (E_RNA)
where:
Base-Base interactions energy: -385.449
where: short stacking energy: -156.151
Base-Backbone interact. energy: -0.860
local terms energy: -164.195439
where:
bonds (distance) C4'-P energy: -32.699
bonds (distance) P-C4' energy: -36.442
flat angles C4'-P-C4' energy: -32.724
flat angles P-C4'-P energy: -18.500
tors. eta vs tors. theta energy: -43.830
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: 2, replica: 4
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -531.442663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.442663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.915501 (E_RNA)
where:
Base-Base interactions energy: -366.499
where: short stacking energy: -158.368
Base-Backbone interact. energy: 1.560
local terms energy: -170.976112
where:
bonds (distance) C4'-P energy: -30.496
bonds (distance) P-C4' energy: -34.700
flat angles C4'-P-C4' energy: -38.615
flat angles P-C4'-P energy: -24.654
tors. eta vs tors. theta energy: -42.511
Dist. restrs. and SS energy: 4.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -502.290599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.290599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.707497 (E_RNA)
where:
Base-Base interactions energy: -350.509
where: short stacking energy: -131.044
Base-Backbone interact. energy: -0.960
local terms energy: -151.238036
where:
bonds (distance) C4'-P energy: -26.974
bonds (distance) P-C4' energy: -33.292
flat angles C4'-P-C4' energy: -28.578
flat angles P-C4'-P energy: -23.885
tors. eta vs tors. theta energy: -38.508
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: 1
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -503.419485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.419485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.620621 (E_RNA)
where:
Base-Base interactions energy: -340.039
where: short stacking energy: -144.927
Base-Backbone interact. energy: -0.930
local terms energy: -162.652581
where:
bonds (distance) C4'-P energy: -33.537
bonds (distance) P-C4' energy: -35.886
flat angles C4'-P-C4' energy: -31.702
flat angles P-C4'-P energy: -20.171
tors. eta vs tors. theta energy: -41.356
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -501.414674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.414674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.629585 (E_RNA)
where:
Base-Base interactions energy: -363.314
where: short stacking energy: -134.964
Base-Backbone interact. energy: 3.300
local terms energy: -141.616221
where:
bonds (distance) C4'-P energy: -29.187
bonds (distance) P-C4' energy: -28.285
flat angles C4'-P-C4' energy: -31.387
flat angles P-C4'-P energy: -22.912
tors. eta vs tors. theta energy: -29.845
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: 9
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -466.116700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.116700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.441082 (E_RNA)
where:
Base-Base interactions energy: -318.677
where: short stacking energy: -126.848
Base-Backbone interact. energy: -1.253
local terms energy: -146.510331
where:
bonds (distance) C4'-P energy: -25.909
bonds (distance) P-C4' energy: -36.843
flat angles C4'-P-C4' energy: -28.247
flat angles P-C4'-P energy: -23.406
tors. eta vs tors. theta energy: -32.105
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: 2
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -461.069316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.069316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.539415 (E_RNA)
where:
Base-Base interactions energy: -324.398
where: short stacking energy: -138.149
Base-Backbone interact. energy: -0.470
local terms energy: -136.671650
where:
bonds (distance) C4'-P energy: -26.076
bonds (distance) P-C4' energy: -25.033
flat angles C4'-P-C4' energy: -33.285
flat angles P-C4'-P energy: -18.796
tors. eta vs tors. theta energy: -33.482
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: 7
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -438.755412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.755412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.153578 (E_RNA)
where:
Base-Base interactions energy: -308.739
where: short stacking energy: -114.293
Base-Backbone interact. energy: -0.082
local terms energy: -130.332041
where:
bonds (distance) C4'-P energy: -29.153
bonds (distance) P-C4' energy: -31.610
flat angles C4'-P-C4' energy: -24.476
flat angles P-C4'-P energy: -17.231
tors. eta vs tors. theta energy: -27.863
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: 9, replica: 3
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -410.631416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.631416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.747231 (E_RNA)
where:
Base-Base interactions energy: -271.364
where: short stacking energy: -111.880
Base-Backbone interact. energy: -0.404
local terms energy: -144.979438
where:
bonds (distance) C4'-P energy: -25.413
bonds (distance) P-C4' energy: -26.538
flat angles C4'-P-C4' energy: -34.773
flat angles P-C4'-P energy: -25.086
tors. eta vs tors. theta energy: -33.168
Dist. restrs. and SS energy: 6.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -444.172894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.172894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.662287 (E_RNA)
where:
Base-Base interactions energy: -299.287
where: short stacking energy: -122.338
Base-Backbone interact. energy: -0.452
local terms energy: -145.923497
where:
bonds (distance) C4'-P energy: -30.506
bonds (distance) P-C4' energy: -22.774
flat angles C4'-P-C4' energy: -34.269
flat angles P-C4'-P energy: -20.445
tors. eta vs tors. theta energy: -37.929
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: 1, replica: 10
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -547.341483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.341483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.429806 (E_RNA)
where:
Base-Base interactions energy: -368.857
where: short stacking energy: -155.209
Base-Backbone interact. energy: -1.297
local terms energy: -177.275792
where:
bonds (distance) C4'-P energy: -31.103
bonds (distance) P-C4' energy: -39.026
flat angles C4'-P-C4' energy: -40.236
flat angles P-C4'-P energy: -24.114
tors. eta vs tors. theta energy: -42.797
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: 2, replica: 8
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -523.388183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.388183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.206465 (E_RNA)
where:
Base-Base interactions energy: -372.292
where: short stacking energy: -140.764
Base-Backbone interact. energy: 0.031
local terms energy: -151.945618
where:
bonds (distance) C4'-P energy: -25.861
bonds (distance) P-C4' energy: -36.133
flat angles C4'-P-C4' energy: -33.572
flat angles P-C4'-P energy: -19.431
tors. eta vs tors. theta energy: -36.948
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: 3, replica: 4
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -523.446881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.446881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.974430 (E_RNA)
where:
Base-Base interactions energy: -368.098
where: short stacking energy: -146.689
Base-Backbone interact. energy: -0.554
local terms energy: -160.323209
where:
bonds (distance) C4'-P energy: -33.027
bonds (distance) P-C4' energy: -35.819
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -20.668
tors. eta vs tors. theta energy: -39.018
Dist. restrs. and SS energy: 5.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -509.463454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.463454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.738466 (E_RNA)
where:
Base-Base interactions energy: -351.213
where: short stacking energy: -139.801
Base-Backbone interact. energy: -1.181
local terms energy: -157.343980
where:
bonds (distance) C4'-P energy: -33.870
bonds (distance) P-C4' energy: -31.728
flat angles C4'-P-C4' energy: -35.444
flat angles P-C4'-P energy: -17.229
tors. eta vs tors. theta energy: -39.074
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -511.447180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.447180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.981179 (E_RNA)
where:
Base-Base interactions energy: -355.989
where: short stacking energy: -142.658
Base-Backbone interact. energy: 0.558
local terms energy: -156.550094
where:
bonds (distance) C4'-P energy: -34.641
bonds (distance) P-C4' energy: -31.892
flat angles C4'-P-C4' energy: -34.854
flat angles P-C4'-P energy: -18.799
tors. eta vs tors. theta energy: -36.365
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: 9
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -499.037565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.037565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.400520 (E_RNA)
where:
Base-Base interactions energy: -342.677
where: short stacking energy: -139.203
Base-Backbone interact. energy: -0.549
local terms energy: -156.174255
where:
bonds (distance) C4'-P energy: -29.067
bonds (distance) P-C4' energy: -36.021
flat angles C4'-P-C4' energy: -35.590
flat angles P-C4'-P energy: -20.192
tors. eta vs tors. theta energy: -35.303
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: 7, replica: 2
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -473.965712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.965712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.434355 (E_RNA)
where:
Base-Base interactions energy: -333.613
where: short stacking energy: -122.731
Base-Backbone interact. energy: 1.086
local terms energy: -141.907047
where:
bonds (distance) C4'-P energy: -28.033
bonds (distance) P-C4' energy: -35.380
flat angles C4'-P-C4' energy: -27.272
flat angles P-C4'-P energy: -20.639
tors. eta vs tors. theta energy: -30.584
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -431.147438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.147438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.261846 (E_RNA)
where:
Base-Base interactions energy: -298.224
where: short stacking energy: -116.950
Base-Backbone interact. energy: -0.703
local terms energy: -132.334356
where:
bonds (distance) C4'-P energy: -30.075
bonds (distance) P-C4' energy: -28.962
flat angles C4'-P-C4' energy: -32.919
flat angles P-C4'-P energy: -12.731
tors. eta vs tors. theta energy: -27.648
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: 9, replica: 3
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -359.285109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.285109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.041687 (E_RNA)
where:
Base-Base interactions energy: -237.232
where: short stacking energy: -97.300
Base-Backbone interact. energy: -0.080
local terms energy: -128.729886
where:
bonds (distance) C4'-P energy: -28.329
bonds (distance) P-C4' energy: -29.739
flat angles C4'-P-C4' energy: -31.038
flat angles P-C4'-P energy: -14.004
tors. eta vs tors. theta energy: -25.620
Dist. restrs. and SS energy: 6.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -414.485209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.485209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.273983 (E_RNA)
where:
Base-Base interactions energy: -287.802
where: short stacking energy: -105.894
Base-Backbone interact. energy: -0.308
local terms energy: -127.163656
where:
bonds (distance) C4'-P energy: -29.243
bonds (distance) P-C4' energy: -27.883
flat angles C4'-P-C4' energy: -23.715
flat angles P-C4'-P energy: -20.119
tors. eta vs tors. theta energy: -26.204
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -540.612138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.612138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.058493 (E_RNA)
where:
Base-Base interactions energy: -385.645
where: short stacking energy: -152.280
Base-Backbone interact. energy: 6.145
local terms energy: -161.558279
where:
bonds (distance) C4'-P energy: -32.849
bonds (distance) P-C4' energy: -36.069
flat angles C4'-P-C4' energy: -37.085
flat angles P-C4'-P energy: -15.358
tors. eta vs tors. theta energy: -40.197
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -516.324815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.324815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.468015 (E_RNA)
where:
Base-Base interactions energy: -354.938
where: short stacking energy: -136.989
Base-Backbone interact. energy: 0.314
local terms energy: -161.844286
where:
bonds (distance) C4'-P energy: -29.370
bonds (distance) P-C4' energy: -34.474
flat angles C4'-P-C4' energy: -38.361
flat angles P-C4'-P energy: -20.370
tors. eta vs tors. theta energy: -39.270
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: 3, replica: 1
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -523.004695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.004695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.691901 (E_RNA)
where:
Base-Base interactions energy: -370.383
where: short stacking energy: -145.993
Base-Backbone interact. energy: -0.781
local terms energy: -152.527995
where:
bonds (distance) C4'-P energy: -28.411
bonds (distance) P-C4' energy: -28.547
flat angles C4'-P-C4' energy: -32.799
flat angles P-C4'-P energy: -23.876
tors. eta vs tors. theta energy: -38.896
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: 4, replica: 4
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -506.610424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.610424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.609166 (E_RNA)
where:
Base-Base interactions energy: -355.470
where: short stacking energy: -135.817
Base-Backbone interact. energy: -0.520
local terms energy: -155.619366
where:
bonds (distance) C4'-P energy: -30.276
bonds (distance) P-C4' energy: -32.288
flat angles C4'-P-C4' energy: -32.658
flat angles P-C4'-P energy: -21.284
tors. eta vs tors. theta energy: -39.114
Dist. restrs. and SS energy: 4.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -499.127817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.127817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.846723 (E_RNA)
where:
Base-Base interactions energy: -346.802
where: short stacking energy: -130.633
Base-Backbone interact. energy: -0.975
local terms energy: -152.070089
where:
bonds (distance) C4'-P energy: -29.364
bonds (distance) P-C4' energy: -33.770
flat angles C4'-P-C4' energy: -34.085
flat angles P-C4'-P energy: -20.260
tors. eta vs tors. theta energy: -34.591
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -469.781800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.781800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.225297 (E_RNA)
where:
Base-Base interactions energy: -323.013
where: short stacking energy: -117.759
Base-Backbone interact. energy: -0.425
local terms energy: -146.787682
where:
bonds (distance) C4'-P energy: -25.199
bonds (distance) P-C4' energy: -33.867
flat angles C4'-P-C4' energy: -33.541
flat angles P-C4'-P energy: -23.856
tors. eta vs tors. theta energy: -30.325
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: 7, replica: 7
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -457.337666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.337666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.597607 (E_RNA)
where:
Base-Base interactions energy: -315.261
where: short stacking energy: -121.026
Base-Backbone interact. energy: -0.289
local terms energy: -142.047663
where:
bonds (distance) C4'-P energy: -30.500
bonds (distance) P-C4' energy: -27.544
flat angles C4'-P-C4' energy: -33.741
flat angles P-C4'-P energy: -19.761
tors. eta vs tors. theta energy: -30.501
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: 2
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -471.988971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.988971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.230697 (E_RNA)
where:
Base-Base interactions energy: -328.094
where: short stacking energy: -129.794
Base-Backbone interact. energy: -0.977
local terms energy: -143.159589
where:
bonds (distance) C4'-P energy: -26.659
bonds (distance) P-C4' energy: -35.030
flat angles C4'-P-C4' energy: -30.707
flat angles P-C4'-P energy: -16.120
tors. eta vs tors. theta energy: -34.644
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: 9, replica: 5
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -430.275605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.275605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.866256 (E_RNA)
where:
Base-Base interactions energy: -305.889
where: short stacking energy: -120.120
Base-Backbone interact. energy: -0.048
local terms energy: -124.928742
where:
bonds (distance) C4'-P energy: -29.608
bonds (distance) P-C4' energy: -36.424
flat angles C4'-P-C4' energy: -20.350
flat angles P-C4'-P energy: -12.602
tors. eta vs tors. theta energy: -25.946
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: 10, replica: 3
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -385.065868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.065868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.730776 (E_RNA)
where:
Base-Base interactions energy: -257.716
where: short stacking energy: -98.095
Base-Backbone interact. energy: -0.345
local terms energy: -129.669708
where:
bonds (distance) C4'-P energy: -28.198
bonds (distance) P-C4' energy: -26.898
flat angles C4'-P-C4' energy: -23.468
flat angles P-C4'-P energy: -22.349
tors. eta vs tors. theta energy: -28.756
Dist. restrs. and SS energy: 2.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -539.857164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.857164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.150789 (E_RNA)
where:
Base-Base interactions energy: -377.909
where: short stacking energy: -137.980
Base-Backbone interact. energy: -0.646
local terms energy: -161.595702
where:
bonds (distance) C4'-P energy: -30.900
bonds (distance) P-C4' energy: -33.923
flat angles C4'-P-C4' energy: -36.729
flat angles P-C4'-P energy: -16.736
tors. eta vs tors. theta energy: -43.308
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: 1
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -538.415972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.415972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.966371 (E_RNA)
where:
Base-Base interactions energy: -378.696
where: short stacking energy: -149.820
Base-Backbone interact. energy: -0.875
local terms energy: -159.395203
where:
bonds (distance) C4'-P energy: -31.970
bonds (distance) P-C4' energy: -35.043
flat angles C4'-P-C4' energy: -31.987
flat angles P-C4'-P energy: -16.233
tors. eta vs tors. theta energy: -44.161
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -511.822270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.822270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.323962 (E_RNA)
where:
Base-Base interactions energy: -348.079
where: short stacking energy: -146.398
Base-Backbone interact. energy: -0.680
local terms energy: -163.565358
where:
bonds (distance) C4'-P energy: -30.748
bonds (distance) P-C4' energy: -31.303
flat angles C4'-P-C4' energy: -39.843
flat angles P-C4'-P energy: -22.633
tors. eta vs tors. theta energy: -39.039
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: 4
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -509.002007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.002007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.731499 (E_RNA)
where:
Base-Base interactions energy: -355.902
where: short stacking energy: -152.549
Base-Backbone interact. energy: -0.171
local terms energy: -158.658025
where:
bonds (distance) C4'-P energy: -38.951
bonds (distance) P-C4' energy: -23.750
flat angles C4'-P-C4' energy: -33.724
flat angles P-C4'-P energy: -18.539
tors. eta vs tors. theta energy: -43.693
Dist. restrs. and SS energy: 5.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -497.298373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.298373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.855977 (E_RNA)
where:
Base-Base interactions energy: -353.808
where: short stacking energy: -148.454
Base-Backbone interact. energy: -0.543
local terms energy: -143.505718
where:
bonds (distance) C4'-P energy: -26.504
bonds (distance) P-C4' energy: -33.997
flat angles C4'-P-C4' energy: -31.568
flat angles P-C4'-P energy: -16.539
tors. eta vs tors. theta energy: -34.898
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: 9
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -472.938412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.938412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.796050 (E_RNA)
where:
Base-Base interactions energy: -330.095
where: short stacking energy: -134.867
Base-Backbone interact. energy: -0.443
local terms energy: -143.258961
where:
bonds (distance) C4'-P energy: -25.244
bonds (distance) P-C4' energy: -27.456
flat angles C4'-P-C4' energy: -34.089
flat angles P-C4'-P energy: -19.009
tors. eta vs tors. theta energy: -37.462
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: 7, replica: 7
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -453.469766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.469766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.804883 (E_RNA)
where:
Base-Base interactions energy: -319.929
where: short stacking energy: -124.823
Base-Backbone interact. energy: -0.695
local terms energy: -133.180736
where:
bonds (distance) C4'-P energy: -24.578
bonds (distance) P-C4' energy: -27.250
flat angles C4'-P-C4' energy: -33.615
flat angles P-C4'-P energy: -16.193
tors. eta vs tors. theta energy: -31.545
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: 8, replica: 2
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -453.520087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.520087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.185540 (E_RNA)
where:
Base-Base interactions energy: -312.387
where: short stacking energy: -117.474
Base-Backbone interact. energy: -0.838
local terms energy: -140.961117
where:
bonds (distance) C4'-P energy: -32.517
bonds (distance) P-C4' energy: -29.367
flat angles C4'-P-C4' energy: -28.124
flat angles P-C4'-P energy: -19.338
tors. eta vs tors. theta energy: -31.615
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: 5
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -434.673153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.673153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.341884 (E_RNA)
where:
Base-Base interactions energy: -303.147
where: short stacking energy: -116.566
Base-Backbone interact. energy: -0.016
local terms energy: -132.178218
where:
bonds (distance) C4'-P energy: -25.993
bonds (distance) P-C4' energy: -24.531
flat angles C4'-P-C4' energy: -31.406
flat angles P-C4'-P energy: -18.553
tors. eta vs tors. theta energy: -31.696
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -364.982284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.982284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.115820 (E_RNA)
where:
Base-Base interactions energy: -263.801
where: short stacking energy: -102.154
Base-Backbone interact. energy: 3.463
local terms energy: -106.777661
where:
bonds (distance) C4'-P energy: -6.718
bonds (distance) P-C4' energy: -32.233
flat angles C4'-P-C4' energy: -22.954
flat angles P-C4'-P energy: -19.063
tors. eta vs tors. theta energy: -25.810
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -552.732157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.732157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.995707 (E_RNA)
where:
Base-Base interactions energy: -382.128
where: short stacking energy: -157.145
Base-Backbone interact. energy: -0.955
local terms energy: -169.912570
where:
bonds (distance) C4'-P energy: -35.813
bonds (distance) P-C4' energy: -35.517
flat angles C4'-P-C4' energy: -35.028
flat angles P-C4'-P energy: -15.983
tors. eta vs tors. theta energy: -47.572
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: 2, replica: 1
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -528.362715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.362715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.602261 (E_RNA)
where:
Base-Base interactions energy: -352.117
where: short stacking energy: -133.338
Base-Backbone interact. energy: -0.515
local terms energy: -175.970317
where:
bonds (distance) C4'-P energy: -31.783
bonds (distance) P-C4' energy: -37.471
flat angles C4'-P-C4' energy: -36.328
flat angles P-C4'-P energy: -25.864
tors. eta vs tors. theta energy: -44.524
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: 4
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -514.236364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.236364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.278969 (E_RNA)
where:
Base-Base interactions energy: -351.737
where: short stacking energy: -156.286
Base-Backbone interact. energy: 0.343
local terms energy: -167.884420
where:
bonds (distance) C4'-P energy: -28.493
bonds (distance) P-C4' energy: -37.386
flat angles C4'-P-C4' energy: -34.813
flat angles P-C4'-P energy: -23.276
tors. eta vs tors. theta energy: -43.917
Dist. restrs. and SS energy: 5.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -497.021235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.021235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.433879 (E_RNA)
where:
Base-Base interactions energy: -341.081
where: short stacking energy: -136.055
Base-Backbone interact. energy: -1.144
local terms energy: -155.208638
where:
bonds (distance) C4'-P energy: -33.208
bonds (distance) P-C4' energy: -27.586
flat angles C4'-P-C4' energy: -33.340
flat angles P-C4'-P energy: -28.561
tors. eta vs tors. theta energy: -32.514
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: 6
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -494.215916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.215916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.736926 (E_RNA)
where:
Base-Base interactions energy: -339.199
where: short stacking energy: -140.295
Base-Backbone interact. energy: -0.299
local terms energy: -155.239222
where:
bonds (distance) C4'-P energy: -30.035
bonds (distance) P-C4' energy: -37.344
flat angles C4'-P-C4' energy: -29.606
flat angles P-C4'-P energy: -21.447
tors. eta vs tors. theta energy: -36.808
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -473.297063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.297063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.727319 (E_RNA)
where:
Base-Base interactions energy: -327.985
where: short stacking energy: -125.133
Base-Backbone interact. energy: -0.397
local terms energy: -145.345965
where:
bonds (distance) C4'-P energy: -31.434
bonds (distance) P-C4' energy: -34.305
flat angles C4'-P-C4' energy: -30.529
flat angles P-C4'-P energy: -17.273
tors. eta vs tors. theta energy: -31.806
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: 24
Temperature: 1.200000
Total energy: -476.023950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.023950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.491632 (E_RNA)
where:
Base-Base interactions energy: -337.101
where: short stacking energy: -133.538
Base-Backbone interact. energy: -0.730
local terms energy: -138.660249
where:
bonds (distance) C4'-P energy: -21.043
bonds (distance) P-C4' energy: -27.481
flat angles C4'-P-C4' energy: -30.317
flat angles P-C4'-P energy: -22.383
tors. eta vs tors. theta energy: -37.436
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: 8, replica: 7
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -444.561661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.561661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.865713 (E_RNA)
where:
Base-Base interactions energy: -316.742
where: short stacking energy: -121.007
Base-Backbone interact. energy: -0.933
local terms energy: -127.190043
where:
bonds (distance) C4'-P energy: -27.762
bonds (distance) P-C4' energy: -28.092
flat angles C4'-P-C4' energy: -28.119
flat angles P-C4'-P energy: -14.779
tors. eta vs tors. theta energy: -28.439
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: 5
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -441.312869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.312869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.007104 (E_RNA)
where:
Base-Base interactions energy: -305.649
where: short stacking energy: -102.621
Base-Backbone interact. energy: -0.213
local terms energy: -136.145147
where:
bonds (distance) C4'-P energy: -29.043
bonds (distance) P-C4' energy: -25.223
flat angles C4'-P-C4' energy: -28.798
flat angles P-C4'-P energy: -18.696
tors. eta vs tors. theta energy: -34.384
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: 3
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -388.270723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.270723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.255461 (E_RNA)
where:
Base-Base interactions energy: -265.771
where: short stacking energy: -101.955
Base-Backbone interact. energy: 2.138
local terms energy: -125.622867
where:
bonds (distance) C4'-P energy: -24.397
bonds (distance) P-C4' energy: -29.237
flat angles C4'-P-C4' energy: -27.620
flat angles P-C4'-P energy: -22.570
tors. eta vs tors. theta energy: -21.798
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -552.492348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.492348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.704027 (E_RNA)
where:
Base-Base interactions energy: -382.980
where: short stacking energy: -169.120
Base-Backbone interact. energy: -0.376
local terms energy: -169.347914
where:
bonds (distance) C4'-P energy: -32.069
bonds (distance) P-C4' energy: -31.362
flat angles C4'-P-C4' energy: -40.170
flat angles P-C4'-P energy: -22.611
tors. eta vs tors. theta energy: -43.136
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: 2, replica: 4
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -518.514302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.514302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.195485 (E_RNA)
where:
Base-Base interactions energy: -360.236
where: short stacking energy: -148.520
Base-Backbone interact. energy: 0.782
local terms energy: -163.741253
where:
bonds (distance) C4'-P energy: -33.240
bonds (distance) P-C4' energy: -32.413
flat angles C4'-P-C4' energy: -28.785
flat angles P-C4'-P energy: -27.849
tors. eta vs tors. theta energy: -41.453
Dist. restrs. and SS energy: 4.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -529.791190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.791190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.236680 (E_RNA)
where:
Base-Base interactions energy: -361.834
where: short stacking energy: -137.532
Base-Backbone interact. energy: -2.221
local terms energy: -166.181722
where:
bonds (distance) C4'-P energy: -29.839
bonds (distance) P-C4' energy: -33.228
flat angles C4'-P-C4' energy: -37.030
flat angles P-C4'-P energy: -23.494
tors. eta vs tors. theta energy: -42.590
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -493.363738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.363738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.566382 (E_RNA)
where:
Base-Base interactions energy: -340.140
where: short stacking energy: -142.479
Base-Backbone interact. energy: -0.341
local terms energy: -153.085411
where:
bonds (distance) C4'-P energy: -32.684
bonds (distance) P-C4' energy: -28.882
flat angles C4'-P-C4' energy: -34.905
flat angles P-C4'-P energy: -23.869
tors. eta vs tors. theta energy: -32.745
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -491.130940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.130940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.077323 (E_RNA)
where:
Base-Base interactions energy: -333.416
where: short stacking energy: -132.827
Base-Backbone interact. energy: -0.848
local terms energy: -157.813432
where:
bonds (distance) C4'-P energy: -33.889
bonds (distance) P-C4' energy: -33.597
flat angles C4'-P-C4' energy: -29.790
flat angles P-C4'-P energy: -26.682
tors. eta vs tors. theta energy: -33.856
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: 9
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -494.091214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.091214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.600772 (E_RNA)
where:
Base-Base interactions energy: -350.704
where: short stacking energy: -132.981
Base-Backbone interact. energy: -0.576
local terms energy: -143.321370
where:
bonds (distance) C4'-P energy: -28.597
bonds (distance) P-C4' energy: -28.906
flat angles C4'-P-C4' energy: -35.329
flat angles P-C4'-P energy: -18.674
tors. eta vs tors. theta energy: -31.816
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: 2
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -464.414630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.414630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.719342 (E_RNA)
where:
Base-Base interactions energy: -314.690
where: short stacking energy: -122.332
Base-Backbone interact. energy: -1.209
local terms energy: -148.820700
where:
bonds (distance) C4'-P energy: -23.795
bonds (distance) P-C4' energy: -36.450
flat angles C4'-P-C4' energy: -34.328
flat angles P-C4'-P energy: -20.524
tors. eta vs tors. theta energy: -33.724
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: 5
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -450.071640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.071640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.420352 (E_RNA)
where:
Base-Base interactions energy: -307.481
where: short stacking energy: -114.127
Base-Backbone interact. energy: 0.441
local terms energy: -143.379917
where:
bonds (distance) C4'-P energy: -30.268
bonds (distance) P-C4' energy: -28.899
flat angles C4'-P-C4' energy: -30.137
flat angles P-C4'-P energy: -23.665
tors. eta vs tors. theta energy: -30.411
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -443.922875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.922875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.051958 (E_RNA)
where:
Base-Base interactions energy: -317.407
where: short stacking energy: -125.309
Base-Backbone interact. energy: -0.183
local terms energy: -126.462148
where:
bonds (distance) C4'-P energy: -24.293
bonds (distance) P-C4' energy: -21.104
flat angles C4'-P-C4' energy: -29.822
flat angles P-C4'-P energy: -16.964
tors. eta vs tors. theta energy: -34.279
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: 10, replica: 3
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -411.513548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.513548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.935521 (E_RNA)
where:
Base-Base interactions energy: -281.311
where: short stacking energy: -113.035
Base-Backbone interact. energy: -0.163
local terms energy: -130.461609
where:
bonds (distance) C4'-P energy: -32.427
bonds (distance) P-C4' energy: -27.266
flat angles C4'-P-C4' energy: -22.681
flat angles P-C4'-P energy: -15.777
tors. eta vs tors. theta energy: -32.311
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: 1, replica: 4
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -531.173652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.173652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.100139 (E_RNA)
where:
Base-Base interactions energy: -362.354
where: short stacking energy: -147.578
Base-Backbone interact. energy: -0.195
local terms energy: -173.551292
where:
bonds (distance) C4'-P energy: -28.845
bonds (distance) P-C4' energy: -37.073
flat angles C4'-P-C4' energy: -38.397
flat angles P-C4'-P energy: -26.052
tors. eta vs tors. theta energy: -43.185
Dist. restrs. and SS energy: 4.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -541.993486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.993486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.262110 (E_RNA)
where:
Base-Base interactions energy: -371.839
where: short stacking energy: -161.310
Base-Backbone interact. energy: -1.777
local terms energy: -168.646175
where:
bonds (distance) C4'-P energy: -30.792
bonds (distance) P-C4' energy: -34.775
flat angles C4'-P-C4' energy: -33.734
flat angles P-C4'-P energy: -23.325
tors. eta vs tors. theta energy: -46.021
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: 1
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -531.492005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.492005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.802542 (E_RNA)
where:
Base-Base interactions energy: -369.344
where: short stacking energy: -157.266
Base-Backbone interact. energy: -0.448
local terms energy: -162.011079
where:
bonds (distance) C4'-P energy: -30.164
bonds (distance) P-C4' energy: -33.527
flat angles C4'-P-C4' energy: -33.583
flat angles P-C4'-P energy: -19.577
tors. eta vs tors. theta energy: -45.159
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -494.661499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.661499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.090568 (E_RNA)
where:
Base-Base interactions energy: -336.977
where: short stacking energy: -138.667
Base-Backbone interact. energy: 0.148
local terms energy: -158.261950
where:
bonds (distance) C4'-P energy: -25.353
bonds (distance) P-C4' energy: -34.081
flat angles C4'-P-C4' energy: -38.683
flat angles P-C4'-P energy: -19.887
tors. eta vs tors. theta energy: -40.258
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -483.853256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.853256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.244573 (E_RNA)
where:
Base-Base interactions energy: -331.919
where: short stacking energy: -119.637
Base-Backbone interact. energy: 0.438
local terms energy: -152.763539
where:
bonds (distance) C4'-P energy: -33.123
bonds (distance) P-C4' energy: -34.326
flat angles C4'-P-C4' energy: -29.069
flat angles P-C4'-P energy: -23.881
tors. eta vs tors. theta energy: -32.365
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: 8
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -468.076505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.076505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.786900 (E_RNA)
where:
Base-Base interactions energy: -326.587
where: short stacking energy: -121.241
Base-Backbone interact. energy: -0.468
local terms energy: -141.731765
where:
bonds (distance) C4'-P energy: -21.691
bonds (distance) P-C4' energy: -31.917
flat angles C4'-P-C4' energy: -35.576
flat angles P-C4'-P energy: -22.143
tors. eta vs tors. theta energy: -30.405
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: 7, replica: 2
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -479.209263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.209263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.647500 (E_RNA)
where:
Base-Base interactions energy: -337.960
where: short stacking energy: -126.719
Base-Backbone interact. energy: -0.353
local terms energy: -141.334349
where:
bonds (distance) C4'-P energy: -22.232
bonds (distance) P-C4' energy: -24.224
flat angles C4'-P-C4' energy: -35.212
flat angles P-C4'-P energy: -20.896
tors. eta vs tors. theta energy: -38.770
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -439.963440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.963440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.083670 (E_RNA)
where:
Base-Base interactions energy: -306.806
where: short stacking energy: -113.656
Base-Backbone interact. energy: -1.360
local terms energy: -132.918037
where:
bonds (distance) C4'-P energy: -24.701
bonds (distance) P-C4' energy: -25.888
flat angles C4'-P-C4' energy: -25.795
flat angles P-C4'-P energy: -27.160
tors. eta vs tors. theta energy: -29.374
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: 9, replica: 7
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -424.074167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.074167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.891995 (E_RNA)
where:
Base-Base interactions energy: -280.080
where: short stacking energy: -99.352
Base-Backbone interact. energy: -0.810
local terms energy: -144.002526
where:
bonds (distance) C4'-P energy: -34.793
bonds (distance) P-C4' energy: -30.234
flat angles C4'-P-C4' energy: -32.971
flat angles P-C4'-P energy: -15.291
tors. eta vs tors. theta energy: -30.713
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: 3
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -408.231310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.231310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.888978 (E_RNA)
where:
Base-Base interactions energy: -274.021
where: short stacking energy: -101.792
Base-Backbone interact. energy: -0.775
local terms energy: -134.093183
where:
bonds (distance) C4'-P energy: -29.458
bonds (distance) P-C4' energy: -33.758
flat angles C4'-P-C4' energy: -30.669
flat angles P-C4'-P energy: -18.171
tors. eta vs tors. theta energy: -22.037
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: 4
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -537.284811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.284811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.648092 (E_RNA)
where:
Base-Base interactions energy: -373.693
where: short stacking energy: -159.212
Base-Backbone interact. energy: -0.322
local terms energy: -167.633504
where:
bonds (distance) C4'-P energy: -33.382
bonds (distance) P-C4' energy: -28.415
flat angles C4'-P-C4' energy: -34.008
flat angles P-C4'-P energy: -27.944
tors. eta vs tors. theta energy: -43.884
Dist. restrs. and SS energy: 4.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -537.765186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.765186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.953187 (E_RNA)
where:
Base-Base interactions energy: -371.308
where: short stacking energy: -157.077
Base-Backbone interact. energy: -0.601
local terms energy: -166.044284
where:
bonds (distance) C4'-P energy: -32.816
bonds (distance) P-C4' energy: -32.236
flat angles C4'-P-C4' energy: -37.617
flat angles P-C4'-P energy: -20.969
tors. eta vs tors. theta energy: -42.407
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: 10
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -523.875366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.875366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.450364 (E_RNA)
where:
Base-Base interactions energy: -355.046
where: short stacking energy: -143.766
Base-Backbone interact. energy: -1.647
local terms energy: -167.758075
where:
bonds (distance) C4'-P energy: -35.222
bonds (distance) P-C4' energy: -28.583
flat angles C4'-P-C4' energy: -38.218
flat angles P-C4'-P energy: -23.366
tors. eta vs tors. theta energy: -42.369
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: 9
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -510.086022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.086022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.000985 (E_RNA)
where:
Base-Base interactions energy: -363.602
where: short stacking energy: -141.229
Base-Backbone interact. energy: -0.457
local terms energy: -146.941735
where:
bonds (distance) C4'-P energy: -33.797
bonds (distance) P-C4' energy: -28.732
flat angles C4'-P-C4' energy: -30.966
flat angles P-C4'-P energy: -19.141
tors. eta vs tors. theta energy: -34.306
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: 6
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -508.616865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.616865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.763118 (E_RNA)
where:
Base-Base interactions energy: -357.728
where: short stacking energy: -134.396
Base-Backbone interact. energy: 0.836
local terms energy: -151.870733
where:
bonds (distance) C4'-P energy: -21.015
bonds (distance) P-C4' energy: -35.059
flat angles C4'-P-C4' energy: -32.914
flat angles P-C4'-P energy: -24.661
tors. eta vs tors. theta energy: -38.222
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: 8
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -498.630665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.630665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.233117 (E_RNA)
where:
Base-Base interactions energy: -348.920
where: short stacking energy: -144.154
Base-Backbone interact. energy: -1.372
local terms energy: -148.940592
where:
bonds (distance) C4'-P energy: -28.877
bonds (distance) P-C4' energy: -25.852
flat angles C4'-P-C4' energy: -38.236
flat angles P-C4'-P energy: -20.078
tors. eta vs tors. theta energy: -35.897
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: 7, replica: 2
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -469.643182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.643182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.785945 (E_RNA)
where:
Base-Base interactions energy: -324.728
where: short stacking energy: -135.596
Base-Backbone interact. energy: -0.509
local terms energy: -144.548716
where:
bonds (distance) C4'-P energy: -33.974
bonds (distance) P-C4' energy: -32.541
flat angles C4'-P-C4' energy: -32.869
flat angles P-C4'-P energy: -14.159
tors. eta vs tors. theta energy: -31.006
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: 8, replica: 7
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -449.832080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.832080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.344773 (E_RNA)
where:
Base-Base interactions energy: -313.059
where: short stacking energy: -124.325
Base-Backbone interact. energy: 0.387
local terms energy: -137.672291
where:
bonds (distance) C4'-P energy: -21.922
bonds (distance) P-C4' energy: -26.304
flat angles C4'-P-C4' energy: -40.333
flat angles P-C4'-P energy: -16.095
tors. eta vs tors. theta energy: -33.018
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -457.493290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.493290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.098452 (E_RNA)
where:
Base-Base interactions energy: -318.561
where: short stacking energy: -141.146
Base-Backbone interact. energy: -0.387
local terms energy: -139.149777
where:
bonds (distance) C4'-P energy: -24.026
bonds (distance) P-C4' energy: -28.221
flat angles C4'-P-C4' energy: -34.926
flat angles P-C4'-P energy: -12.777
tors. eta vs tors. theta energy: -39.200
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: 10, replica: 3
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -375.330505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.330505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.048557 (E_RNA)
where:
Base-Base interactions energy: -263.953
where: short stacking energy: -99.343
Base-Backbone interact. energy: 0.940
local terms energy: -114.036006
where:
bonds (distance) C4'-P energy: -29.751
bonds (distance) P-C4' energy: -13.276
flat angles C4'-P-C4' energy: -28.009
flat angles P-C4'-P energy: -20.244
tors. eta vs tors. theta energy: -22.755
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -548.655686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.655686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.781565 (E_RNA)
where:
Base-Base interactions energy: -378.760
where: short stacking energy: -153.605
Base-Backbone interact. energy: -0.019
local terms energy: -170.002359
where:
bonds (distance) C4'-P energy: -37.784
bonds (distance) P-C4' energy: -36.678
flat angles C4'-P-C4' energy: -32.363
flat angles P-C4'-P energy: -23.644
tors. eta vs tors. theta energy: -39.533
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -540.245169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.245169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.515866 (E_RNA)
where:
Base-Base interactions energy: -365.997
where: short stacking energy: -156.441
Base-Backbone interact. energy: 0.120
local terms energy: -179.638907
where:
bonds (distance) C4'-P energy: -33.360
bonds (distance) P-C4' energy: -34.721
flat angles C4'-P-C4' energy: -36.857
flat angles P-C4'-P energy: -27.206
tors. eta vs tors. theta energy: -47.495
Dist. restrs. and SS energy: 5.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -521.530124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.530124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.059770 (E_RNA)
where:
Base-Base interactions energy: -352.463
where: short stacking energy: -151.221
Base-Backbone interact. energy: 2.694
local terms energy: -172.290091
where:
bonds (distance) C4'-P energy: -31.390
bonds (distance) P-C4' energy: -33.487
flat angles C4'-P-C4' energy: -34.713
flat angles P-C4'-P energy: -30.318
tors. eta vs tors. theta energy: -42.383
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -478.001656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.001656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.317067 (E_RNA)
where:
Base-Base interactions energy: -336.834
where: short stacking energy: -130.346
Base-Backbone interact. energy: 2.000
local terms energy: -143.482919
where:
bonds (distance) C4'-P energy: -32.796
bonds (distance) P-C4' energy: -31.541
flat angles C4'-P-C4' energy: -31.487
flat angles P-C4'-P energy: -15.035
tors. eta vs tors. theta energy: -32.624
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: 6
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -519.940075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.940075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.441657 (E_RNA)
where:
Base-Base interactions energy: -363.624
where: short stacking energy: -152.809
Base-Backbone interact. energy: 0.090
local terms energy: -156.906851
where:
bonds (distance) C4'-P energy: -22.634
bonds (distance) P-C4' energy: -32.621
flat angles C4'-P-C4' energy: -39.298
flat angles P-C4'-P energy: -18.347
tors. eta vs tors. theta energy: -44.006
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -480.375531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.375531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.789825 (E_RNA)
where:
Base-Base interactions energy: -338.963
where: short stacking energy: -137.167
Base-Backbone interact. energy: -1.343
local terms energy: -140.484552
where:
bonds (distance) C4'-P energy: -23.542
bonds (distance) P-C4' energy: -22.684
flat angles C4'-P-C4' energy: -37.431
flat angles P-C4'-P energy: -16.300
tors. eta vs tors. theta energy: -40.528
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: 7
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -452.111247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.111247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.356183 (E_RNA)
where:
Base-Base interactions energy: -310.412
where: short stacking energy: -114.260
Base-Backbone interact. energy: -0.411
local terms energy: -141.532642
where:
bonds (distance) C4'-P energy: -27.247
bonds (distance) P-C4' energy: -36.604
flat angles C4'-P-C4' energy: -28.151
flat angles P-C4'-P energy: -20.408
tors. eta vs tors. theta energy: -29.123
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -453.160116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.160116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.552622 (E_RNA)
where:
Base-Base interactions energy: -312.262
where: short stacking energy: -116.226
Base-Backbone interact. energy: -1.687
local terms energy: -139.603354
where:
bonds (distance) C4'-P energy: -21.042
bonds (distance) P-C4' energy: -28.755
flat angles C4'-P-C4' energy: -39.766
flat angles P-C4'-P energy: -17.339
tors. eta vs tors. theta energy: -32.701
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: 9, replica: 3
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -431.712497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.712497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.118547 (E_RNA)
where:
Base-Base interactions energy: -299.933
where: short stacking energy: -117.878
Base-Backbone interact. energy: 0.068
local terms energy: -132.254061
where:
bonds (distance) C4'-P energy: -29.663
bonds (distance) P-C4' energy: -28.780
flat angles C4'-P-C4' energy: -27.758
flat angles P-C4'-P energy: -10.791
tors. eta vs tors. theta energy: -35.262
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -410.064582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.064582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.545082 (E_RNA)
where:
Base-Base interactions energy: -283.241
where: short stacking energy: -100.150
Base-Backbone interact. energy: -0.408
local terms energy: -126.896357
where:
bonds (distance) C4'-P energy: -36.058
bonds (distance) P-C4' energy: -26.458
flat angles C4'-P-C4' energy: -18.712
flat angles P-C4'-P energy: -18.156
tors. eta vs tors. theta energy: -27.512
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -553.101059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.101059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.498039 (E_RNA)
where:
Base-Base interactions energy: -374.581
where: short stacking energy: -153.431
Base-Backbone interact. energy: -0.731
local terms energy: -178.186165
where:
bonds (distance) C4'-P energy: -31.716
bonds (distance) P-C4' energy: -39.146
flat angles C4'-P-C4' energy: -37.660
flat angles P-C4'-P energy: -22.917
tors. eta vs tors. theta energy: -46.747
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: 4
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -536.896562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.896562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.713869 (E_RNA)
where:
Base-Base interactions energy: -364.099
where: short stacking energy: -150.711
Base-Backbone interact. energy: -0.768
local terms energy: -177.847006
where:
bonds (distance) C4'-P energy: -32.514
bonds (distance) P-C4' energy: -37.198
flat angles C4'-P-C4' energy: -39.937
flat angles P-C4'-P energy: -24.765
tors. eta vs tors. theta energy: -43.433
Dist. restrs. and SS energy: 5.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -518.355001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.355001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.463150 (E_RNA)
where:
Base-Base interactions energy: -348.667
where: short stacking energy: -148.206
Base-Backbone interact. energy: -0.650
local terms energy: -169.146033
where:
bonds (distance) C4'-P energy: -28.958
bonds (distance) P-C4' energy: -34.983
flat angles C4'-P-C4' energy: -37.282
flat angles P-C4'-P energy: -23.376
tors. eta vs tors. theta energy: -44.547
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -499.176034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.176034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.607895 (E_RNA)
where:
Base-Base interactions energy: -330.442
where: short stacking energy: -126.141
Base-Backbone interact. energy: -0.702
local terms energy: -168.464056
where:
bonds (distance) C4'-P energy: -35.665
bonds (distance) P-C4' energy: -34.408
flat angles C4'-P-C4' energy: -39.271
flat angles P-C4'-P energy: -24.150
tors. eta vs tors. theta energy: -34.970
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -505.991547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.991547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.693500 (E_RNA)
where:
Base-Base interactions energy: -349.305
where: short stacking energy: -153.230
Base-Backbone interact. energy: -0.799
local terms energy: -156.589778
where:
bonds (distance) C4'-P energy: -27.231
bonds (distance) P-C4' energy: -28.112
flat angles C4'-P-C4' energy: -36.012
flat angles P-C4'-P energy: -23.334
tors. eta vs tors. theta energy: -41.902
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -473.990652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.990652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.625944 (E_RNA)
where:
Base-Base interactions energy: -329.205
where: short stacking energy: -134.486
Base-Backbone interact. energy: -0.336
local terms energy: -145.085040
where:
bonds (distance) C4'-P energy: -29.461
bonds (distance) P-C4' energy: -25.044
flat angles C4'-P-C4' energy: -34.807
flat angles P-C4'-P energy: -19.933
tors. eta vs tors. theta energy: -35.840
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: 8
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -456.487843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.487843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.455095 (E_RNA)
where:
Base-Base interactions energy: -321.312
where: short stacking energy: -120.903
Base-Backbone interact. energy: -0.795
local terms energy: -135.347553
where:
bonds (distance) C4'-P energy: -29.857
bonds (distance) P-C4' energy: -36.757
flat angles C4'-P-C4' energy: -27.921
flat angles P-C4'-P energy: -12.847
tors. eta vs tors. theta energy: -27.964
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -444.626553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.626553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.955328 (E_RNA)
where:
Base-Base interactions energy: -314.763
where: short stacking energy: -118.615
Base-Backbone interact. energy: -1.111
local terms energy: -129.080650
where:
bonds (distance) C4'-P energy: -24.858
bonds (distance) P-C4' energy: -30.591
flat angles C4'-P-C4' energy: -33.240
flat angles P-C4'-P energy: -18.901
tors. eta vs tors. theta energy: -21.491
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -432.852794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.852794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.217882 (E_RNA)
where:
Base-Base interactions energy: -303.348
where: short stacking energy: -117.050
Base-Backbone interact. energy: 0.701
local terms energy: -130.570248
where:
bonds (distance) C4'-P energy: -20.625
bonds (distance) P-C4' energy: -32.500
flat angles C4'-P-C4' energy: -34.900
flat angles P-C4'-P energy: -13.968
tors. eta vs tors. theta energy: -28.577
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: 10, replica: 5
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -404.539220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.539220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.347518 (E_RNA)
where:
Base-Base interactions energy: -267.940
where: short stacking energy: -102.013
Base-Backbone interact. energy: -1.189
local terms energy: -136.218159
where:
bonds (distance) C4'-P energy: -31.370
bonds (distance) P-C4' energy: -26.121
flat angles C4'-P-C4' energy: -29.508
flat angles P-C4'-P energy: -23.977
tors. eta vs tors. theta energy: -25.242
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: 1
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -551.571065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.571065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.879438 (E_RNA)
where:
Base-Base interactions energy: -387.029
where: short stacking energy: -158.448
Base-Backbone interact. energy: -0.799
local terms energy: -164.050721
where:
bonds (distance) C4'-P energy: -30.933
bonds (distance) P-C4' energy: -34.486
flat angles C4'-P-C4' energy: -32.031
flat angles P-C4'-P energy: -20.514
tors. eta vs tors. theta energy: -46.087
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: 4
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -528.084067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.084067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.483138 (E_RNA)
where:
Base-Base interactions energy: -362.423
where: short stacking energy: -154.381
Base-Backbone interact. energy: 0.151
local terms energy: -171.211572
where:
bonds (distance) C4'-P energy: -31.966
bonds (distance) P-C4' energy: -29.032
flat angles C4'-P-C4' energy: -37.696
flat angles P-C4'-P energy: -28.560
tors. eta vs tors. theta energy: -43.957
Dist. restrs. and SS energy: 5.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -507.818004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.818004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.112566 (E_RNA)
where:
Base-Base interactions energy: -352.583
where: short stacking energy: -135.634
Base-Backbone interact. energy: -0.800
local terms energy: -154.729546
where:
bonds (distance) C4'-P energy: -28.508
bonds (distance) P-C4' energy: -32.219
flat angles C4'-P-C4' energy: -37.639
flat angles P-C4'-P energy: -21.163
tors. eta vs tors. theta energy: -35.201
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: 4, replica: 10
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -525.544458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.544458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.897931 (E_RNA)
where:
Base-Base interactions energy: -353.353
where: short stacking energy: -144.770
Base-Backbone interact. energy: -0.235
local terms energy: -172.310115
where:
bonds (distance) C4'-P energy: -37.086
bonds (distance) P-C4' energy: -30.446
flat angles C4'-P-C4' energy: -39.322
flat angles P-C4'-P energy: -21.955
tors. eta vs tors. theta energy: -43.502
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -507.625068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.625068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.922709 (E_RNA)
where:
Base-Base interactions energy: -343.490
where: short stacking energy: -146.839
Base-Backbone interact. energy: -0.534
local terms energy: -163.898498
where:
bonds (distance) C4'-P energy: -35.238
bonds (distance) P-C4' energy: -26.656
flat angles C4'-P-C4' energy: -36.298
flat angles P-C4'-P energy: -20.000
tors. eta vs tors. theta energy: -45.707
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: 30
Temperature: 1.150000
Total energy: -446.240955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.240955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.607023 (E_RNA)
where:
Base-Base interactions energy: -310.281
where: short stacking energy: -120.639
Base-Backbone interact. energy: -0.219
local terms energy: -136.107616
where:
bonds (distance) C4'-P energy: -33.059
bonds (distance) P-C4' energy: -33.677
flat angles C4'-P-C4' energy: -25.500
flat angles P-C4'-P energy: -18.957
tors. eta vs tors. theta energy: -24.914
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: 8
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -469.815798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.815798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.100668 (E_RNA)
where:
Base-Base interactions energy: -327.403
where: short stacking energy: -132.365
Base-Backbone interact. energy: -0.414
local terms energy: -142.283529
where:
bonds (distance) C4'-P energy: -28.712
bonds (distance) P-C4' energy: -33.608
flat angles C4'-P-C4' energy: -26.983
flat angles P-C4'-P energy: -19.501
tors. eta vs tors. theta energy: -33.480
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: 3
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -451.160113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.160113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.521857 (E_RNA)
where:
Base-Base interactions energy: -317.952
where: short stacking energy: -119.989
Base-Backbone interact. energy: -1.261
local terms energy: -132.309283
where:
bonds (distance) C4'-P energy: -21.764
bonds (distance) P-C4' energy: -30.699
flat angles C4'-P-C4' energy: -31.872
flat angles P-C4'-P energy: -20.130
tors. eta vs tors. theta energy: -27.843
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -443.933833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.933833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.080765 (E_RNA)
where:
Base-Base interactions energy: -316.060
where: short stacking energy: -131.972
Base-Backbone interact. energy: -0.650
local terms energy: -131.370689
where:
bonds (distance) C4'-P energy: -23.284
bonds (distance) P-C4' energy: -28.777
flat angles C4'-P-C4' energy: -30.635
flat angles P-C4'-P energy: -15.444
tors. eta vs tors. theta energy: -33.231
Dist. restrs. and SS energy: 4.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -414.198247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.198247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.944532 (E_RNA)
where:
Base-Base interactions energy: -293.262
where: short stacking energy: -108.200
Base-Backbone interact. energy: -0.538
local terms energy: -121.144113
where:
bonds (distance) C4'-P energy: -13.868
bonds (distance) P-C4' energy: -27.006
flat angles C4'-P-C4' energy: -32.032
flat angles P-C4'-P energy: -22.062
tors. eta vs tors. theta energy: -26.176
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: 1, replica: 1
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -563.574466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.574466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.756641 (E_RNA)
where:
Base-Base interactions energy: -392.639
where: short stacking energy: -162.194
Base-Backbone interact. energy: 0.404
local terms energy: -171.521481
where:
bonds (distance) C4'-P energy: -33.762
bonds (distance) P-C4' energy: -27.834
flat angles C4'-P-C4' energy: -37.487
flat angles P-C4'-P energy: -23.214
tors. eta vs tors. theta energy: -49.226
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -525.744370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.744370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.585035 (E_RNA)
where:
Base-Base interactions energy: -371.325
where: short stacking energy: -151.079
Base-Backbone interact. energy: 0.463
local terms energy: -160.722975
where:
bonds (distance) C4'-P energy: -31.552
bonds (distance) P-C4' energy: -30.907
flat angles C4'-P-C4' energy: -35.637
flat angles P-C4'-P energy: -21.377
tors. eta vs tors. theta energy: -41.251
Dist. restrs. and SS energy: 5.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -509.740926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.740926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.058690 (E_RNA)
where:
Base-Base interactions energy: -353.153
where: short stacking energy: -137.807
Base-Backbone interact. energy: 0.077
local terms energy: -156.982694
where:
bonds (distance) C4'-P energy: -32.730
bonds (distance) P-C4' energy: -30.368
flat angles C4'-P-C4' energy: -30.025
flat angles P-C4'-P energy: -24.199
tors. eta vs tors. theta energy: -39.661
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -522.926814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.926814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.185411 (E_RNA)
where:
Base-Base interactions energy: -365.456
where: short stacking energy: -148.354
Base-Backbone interact. energy: 0.367
local terms energy: -158.096991
where:
bonds (distance) C4'-P energy: -31.694
bonds (distance) P-C4' energy: -26.524
flat angles C4'-P-C4' energy: -38.114
flat angles P-C4'-P energy: -20.304
tors. eta vs tors. theta energy: -41.461
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: 10
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -495.884676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.884676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.350699 (E_RNA)
where:
Base-Base interactions energy: -338.581
where: short stacking energy: -138.401
Base-Backbone interact. energy: -0.518
local terms energy: -157.251849
where:
bonds (distance) C4'-P energy: -24.795
bonds (distance) P-C4' energy: -39.522
flat angles C4'-P-C4' energy: -30.584
flat angles P-C4'-P energy: -24.125
tors. eta vs tors. theta energy: -38.226
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -500.763733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.763733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.097861 (E_RNA)
where:
Base-Base interactions energy: -345.210
where: short stacking energy: -137.583
Base-Backbone interact. energy: 0.248
local terms energy: -156.135135
where:
bonds (distance) C4'-P energy: -31.465
bonds (distance) P-C4' energy: -29.469
flat angles C4'-P-C4' energy: -37.278
flat angles P-C4'-P energy: -17.740
tors. eta vs tors. theta energy: -40.183
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: 7
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -440.239311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.239311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.763216 (E_RNA)
where:
Base-Base interactions energy: -293.038
where: short stacking energy: -114.314
Base-Backbone interact. energy: 1.057
local terms energy: -148.782495
where:
bonds (distance) C4'-P energy: -33.178
bonds (distance) P-C4' energy: -35.717
flat angles C4'-P-C4' energy: -29.701
flat angles P-C4'-P energy: -21.209
tors. eta vs tors. theta energy: -28.977
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: 8, replica: 3
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -437.865743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.865743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.043768 (E_RNA)
where:
Base-Base interactions energy: -298.482
where: short stacking energy: -110.079
Base-Backbone interact. energy: 0.126
local terms energy: -140.687269
where:
bonds (distance) C4'-P energy: -35.734
bonds (distance) P-C4' energy: -27.686
flat angles C4'-P-C4' energy: -29.365
flat angles P-C4'-P energy: -19.568
tors. eta vs tors. theta energy: -28.334
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -428.292114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.292114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.667173 (E_RNA)
where:
Base-Base interactions energy: -302.079
where: short stacking energy: -115.032
Base-Backbone interact. energy: -1.638
local terms energy: -126.949598
where:
bonds (distance) C4'-P energy: -24.995
bonds (distance) P-C4' energy: -25.342
flat angles C4'-P-C4' energy: -27.591
flat angles P-C4'-P energy: -17.329
tors. eta vs tors. theta energy: -31.693
Dist. restrs. and SS energy: 2.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -412.336734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.336734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.659408 (E_RNA)
where:
Base-Base interactions energy: -283.828
where: short stacking energy: -104.936
Base-Backbone interact. energy: -1.074
local terms energy: -127.757009
where:
bonds (distance) C4'-P energy: -29.383
bonds (distance) P-C4' energy: -25.932
flat angles C4'-P-C4' energy: -29.636
flat angles P-C4'-P energy: -14.811
tors. eta vs tors. theta energy: -27.995
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: 1, replica: 4
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -536.502262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.502262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.908533 (E_RNA)
where:
Base-Base interactions energy: -376.512
where: short stacking energy: -156.995
Base-Backbone interact. energy: -0.381
local terms energy: -166.015273
where:
bonds (distance) C4'-P energy: -32.015
bonds (distance) P-C4' energy: -33.607
flat angles C4'-P-C4' energy: -37.522
flat angles P-C4'-P energy: -22.308
tors. eta vs tors. theta energy: -40.564
Dist. restrs. and SS energy: 6.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -544.282533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.282533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.563107 (E_RNA)
where:
Base-Base interactions energy: -372.310
where: short stacking energy: -158.491
Base-Backbone interact. energy: -0.560
local terms energy: -171.692669
where:
bonds (distance) C4'-P energy: -24.593
bonds (distance) P-C4' energy: -38.208
flat angles C4'-P-C4' energy: -35.851
flat angles P-C4'-P energy: -25.817
tors. eta vs tors. theta energy: -47.224
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: 32
Temperature: 1.000000
Total energy: -522.551334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.551334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.960261 (E_RNA)
where:
Base-Base interactions energy: -359.736
where: short stacking energy: -148.871
Base-Backbone interact. energy: 0.198
local terms energy: -163.422322
where:
bonds (distance) C4'-P energy: -27.798
bonds (distance) P-C4' energy: -35.724
flat angles C4'-P-C4' energy: -34.364
flat angles P-C4'-P energy: -21.398
tors. eta vs tors. theta energy: -44.138
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -510.847129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.847129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.120605 (E_RNA)
where:
Base-Base interactions energy: -351.186
where: short stacking energy: -142.400
Base-Backbone interact. energy: 0.988
local terms energy: -160.922454
where:
bonds (distance) C4'-P energy: -30.109
bonds (distance) P-C4' energy: -36.062
flat angles C4'-P-C4' energy: -38.932
flat angles P-C4'-P energy: -12.812
tors. eta vs tors. theta energy: -43.007
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: 8
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -505.195389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.195389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.431333 (E_RNA)
where:
Base-Base interactions energy: -352.596
where: short stacking energy: -144.705
Base-Backbone interact. energy: 0.074
local terms energy: -152.909954
where:
bonds (distance) C4'-P energy: -26.145
bonds (distance) P-C4' energy: -32.317
flat angles C4'-P-C4' energy: -30.648
flat angles P-C4'-P energy: -21.533
tors. eta vs tors. theta energy: -42.267
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: 10
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -480.223965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.223965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.609107 (E_RNA)
where:
Base-Base interactions energy: -325.277
where: short stacking energy: -126.312
Base-Backbone interact. energy: -1.398
local terms energy: -153.934272
where:
bonds (distance) C4'-P energy: -28.740
bonds (distance) P-C4' energy: -35.710
flat angles C4'-P-C4' energy: -26.653
flat angles P-C4'-P energy: -22.434
tors. eta vs tors. theta energy: -40.398
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -458.276855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.276855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.668549 (E_RNA)
where:
Base-Base interactions energy: -307.316
where: short stacking energy: -118.784
Base-Backbone interact. energy: -0.195
local terms energy: -151.157418
where:
bonds (distance) C4'-P energy: -31.010
bonds (distance) P-C4' energy: -36.790
flat angles C4'-P-C4' energy: -31.198
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -29.630
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -430.543413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.543413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.719449 (E_RNA)
where:
Base-Base interactions energy: -295.073
where: short stacking energy: -115.883
Base-Backbone interact. energy: -0.775
local terms energy: -134.871027
where:
bonds (distance) C4'-P energy: -30.579
bonds (distance) P-C4' energy: -32.967
flat angles C4'-P-C4' energy: -32.094
flat angles P-C4'-P energy: -12.249
tors. eta vs tors. theta energy: -26.982
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: 9, replica: 2
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -431.430999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.430999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.889182 (E_RNA)
where:
Base-Base interactions energy: -303.696
where: short stacking energy: -125.554
Base-Backbone interact. energy: -0.865
local terms energy: -127.327541
where:
bonds (distance) C4'-P energy: -20.590
bonds (distance) P-C4' energy: -23.077
flat angles C4'-P-C4' energy: -34.132
flat angles P-C4'-P energy: -15.178
tors. eta vs tors. theta energy: -34.350
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: 10, replica: 5
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -411.726818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.726818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.323837 (E_RNA)
where:
Base-Base interactions energy: -280.502
where: short stacking energy: -103.900
Base-Backbone interact. energy: 0.138
local terms energy: -137.959353
where:
bonds (distance) C4'-P energy: -27.289
bonds (distance) P-C4' energy: -27.687
flat angles C4'-P-C4' energy: -32.094
flat angles P-C4'-P energy: -19.717
tors. eta vs tors. theta energy: -31.171
Dist. restrs. and SS energy: 6.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -542.808595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.808595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.441639 (E_RNA)
where:
Base-Base interactions energy: -381.842
where: short stacking energy: -142.235
Base-Backbone interact. energy: -0.140
local terms energy: -165.459468
where:
bonds (distance) C4'-P energy: -31.016
bonds (distance) P-C4' energy: -33.097
flat angles C4'-P-C4' energy: -38.344
flat angles P-C4'-P energy: -24.815
tors. eta vs tors. theta energy: -38.186
Dist. restrs. and SS energy: 4.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -540.749219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.749219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.210532 (E_RNA)
where:
Base-Base interactions energy: -371.010
where: short stacking energy: -152.098
Base-Backbone interact. energy: -0.789
local terms energy: -169.410672
where:
bonds (distance) C4'-P energy: -32.290
bonds (distance) P-C4' energy: -34.070
flat angles C4'-P-C4' energy: -37.048
flat angles P-C4'-P energy: -19.666
tors. eta vs tors. theta energy: -46.337
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -518.689996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.689996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.426239 (E_RNA)
where:
Base-Base interactions energy: -360.970
where: short stacking energy: -151.560
Base-Backbone interact. energy: -0.803
local terms energy: -157.653447
where:
bonds (distance) C4'-P energy: -29.735
bonds (distance) P-C4' energy: -28.367
flat angles C4'-P-C4' energy: -32.884
flat angles P-C4'-P energy: -23.591
tors. eta vs tors. theta energy: -43.076
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: 4, replica: 8
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -500.009595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.009595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.237882 (E_RNA)
where:
Base-Base interactions energy: -361.770
where: short stacking energy: -136.734
Base-Backbone interact. energy: -0.523
local terms energy: -137.945614
where:
bonds (distance) C4'-P energy: -28.955
bonds (distance) P-C4' energy: -25.586
flat angles C4'-P-C4' energy: -32.575
flat angles P-C4'-P energy: -11.577
tors. eta vs tors. theta energy: -39.253
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -483.232614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.232614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.260671 (E_RNA)
where:
Base-Base interactions energy: -343.754
where: short stacking energy: -136.873
Base-Backbone interact. energy: -0.722
local terms energy: -139.785246
where:
bonds (distance) C4'-P energy: -24.073
bonds (distance) P-C4' energy: -35.073
flat angles C4'-P-C4' energy: -29.032
flat angles P-C4'-P energy: -16.546
tors. eta vs tors. theta energy: -35.061
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: 33
Temperature: 1.150000
Total energy: -501.638982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.638982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.949377 (E_RNA)
where:
Base-Base interactions energy: -350.598
where: short stacking energy: -150.006
Base-Backbone interact. energy: -1.076
local terms energy: -150.275031
where:
bonds (distance) C4'-P energy: -25.702
bonds (distance) P-C4' energy: -28.043
flat angles C4'-P-C4' energy: -34.117
flat angles P-C4'-P energy: -21.197
tors. eta vs tors. theta energy: -41.215
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -449.426299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.426299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.048814 (E_RNA)
where:
Base-Base interactions energy: -314.108
where: short stacking energy: -127.370
Base-Backbone interact. energy: 0.714
local terms energy: -136.654205
where:
bonds (distance) C4'-P energy: -28.783
bonds (distance) P-C4' energy: -27.105
flat angles C4'-P-C4' energy: -29.868
flat angles P-C4'-P energy: -15.697
tors. eta vs tors. theta energy: -35.201
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: 8, replica: 7
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -431.808339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.808339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.227793 (E_RNA)
where:
Base-Base interactions energy: -296.549
where: short stacking energy: -109.831
Base-Backbone interact. energy: 0.555
local terms energy: -136.233615
where:
bonds (distance) C4'-P energy: -29.413
bonds (distance) P-C4' energy: -33.409
flat angles C4'-P-C4' energy: -27.798
flat angles P-C4'-P energy: -18.642
tors. eta vs tors. theta energy: -26.972
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -418.023080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.023080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.375667 (E_RNA)
where:
Base-Base interactions energy: -291.306
where: short stacking energy: -110.325
Base-Backbone interact. energy: -1.625
local terms energy: -125.444597
where:
bonds (distance) C4'-P energy: -23.017
bonds (distance) P-C4' energy: -33.505
flat angles C4'-P-C4' energy: -27.517
flat angles P-C4'-P energy: -7.937
tors. eta vs tors. theta energy: -33.468
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: 10, replica: 5
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -412.764651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.764651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.799170 (E_RNA)
where:
Base-Base interactions energy: -292.789
where: short stacking energy: -114.095
Base-Backbone interact. energy: 1.113
local terms energy: -128.122822
where:
bonds (distance) C4'-P energy: -23.425
bonds (distance) P-C4' energy: -24.621
flat angles C4'-P-C4' energy: -28.222
flat angles P-C4'-P energy: -23.131
tors. eta vs tors. theta energy: -28.724
Dist. restrs. and SS energy: 7.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -549.158623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.158623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.243730 (E_RNA)
where:
Base-Base interactions energy: -374.833
where: short stacking energy: -158.862
Base-Backbone interact. energy: -0.508
local terms energy: -174.903058
where:
bonds (distance) C4'-P energy: -35.063
bonds (distance) P-C4' energy: -33.469
flat angles C4'-P-C4' energy: -36.842
flat angles P-C4'-P energy: -25.260
tors. eta vs tors. theta energy: -44.269
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -529.263392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.263392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.391787 (E_RNA)
where:
Base-Base interactions energy: -373.309
where: short stacking energy: -146.254
Base-Backbone interact. energy: 0.090
local terms energy: -162.172564
where:
bonds (distance) C4'-P energy: -35.886
bonds (distance) P-C4' energy: -31.038
flat angles C4'-P-C4' energy: -30.078
flat angles P-C4'-P energy: -25.805
tors. eta vs tors. theta energy: -39.365
Dist. restrs. and SS energy: 6.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -518.312706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.312706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.840253 (E_RNA)
where:
Base-Base interactions energy: -353.272
where: short stacking energy: -148.531
Base-Backbone interact. energy: 0.989
local terms energy: -166.557302
where:
bonds (distance) C4'-P energy: -32.681
bonds (distance) P-C4' energy: -32.279
flat angles C4'-P-C4' energy: -37.614
flat angles P-C4'-P energy: -20.097
tors. eta vs tors. theta energy: -43.887
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: 1
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -508.067582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.067582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.557103 (E_RNA)
where:
Base-Base interactions energy: -351.969
where: short stacking energy: -135.873
Base-Backbone interact. energy: 0.105
local terms energy: -156.693046
where:
bonds (distance) C4'-P energy: -24.927
bonds (distance) P-C4' energy: -34.994
flat angles C4'-P-C4' energy: -34.990
flat angles P-C4'-P energy: -20.764
tors. eta vs tors. theta energy: -41.018
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -511.295092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.295092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.600415 (E_RNA)
where:
Base-Base interactions energy: -350.708
where: short stacking energy: -144.724
Base-Backbone interact. energy: -1.034
local terms energy: -159.858754
where:
bonds (distance) C4'-P energy: -27.519
bonds (distance) P-C4' energy: -28.833
flat angles C4'-P-C4' energy: -37.798
flat angles P-C4'-P energy: -17.612
tors. eta vs tors. theta energy: -48.096
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -482.409177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.409177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.692490 (E_RNA)
where:
Base-Base interactions energy: -335.646
where: short stacking energy: -135.723
Base-Backbone interact. energy: 3.482
local terms energy: -150.528921
where:
bonds (distance) C4'-P energy: -29.057
bonds (distance) P-C4' energy: -36.213
flat angles C4'-P-C4' energy: -28.133
flat angles P-C4'-P energy: -22.776
tors. eta vs tors. theta energy: -34.350
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -455.793837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.793837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.260844 (E_RNA)
where:
Base-Base interactions energy: -321.371
where: short stacking energy: -124.734
Base-Backbone interact. energy: 0.519
local terms energy: -135.408925
where:
bonds (distance) C4'-P energy: -22.920
bonds (distance) P-C4' energy: -24.621
flat angles C4'-P-C4' energy: -36.854
flat angles P-C4'-P energy: -14.670
tors. eta vs tors. theta energy: -36.344
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: 7
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -435.052494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.052494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.144645 (E_RNA)
where:
Base-Base interactions energy: -305.169
where: short stacking energy: -113.142
Base-Backbone interact. energy: -0.151
local terms energy: -129.824143
where:
bonds (distance) C4'-P energy: -26.211
bonds (distance) P-C4' energy: -27.692
flat angles C4'-P-C4' energy: -28.776
flat angles P-C4'-P energy: -21.480
tors. eta vs tors. theta energy: -25.665
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: 34
Temperature: 1.300000
Total energy: -422.841050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.841050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.653316 (E_RNA)
where:
Base-Base interactions energy: -297.118
where: short stacking energy: -117.416
Base-Backbone interact. energy: 0.828
local terms energy: -133.363804
where:
bonds (distance) C4'-P energy: -33.628
bonds (distance) P-C4' energy: -24.412
flat angles C4'-P-C4' energy: -32.669
flat angles P-C4'-P energy: -10.185
tors. eta vs tors. theta energy: -32.470
Dist. restrs. and SS energy: 6.812 (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: 2
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -418.300920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.300920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.691475 (E_RNA)
where:
Base-Base interactions energy: -299.748
where: short stacking energy: -110.384
Base-Backbone interact. energy: -1.204
local terms energy: -117.739877
where:
bonds (distance) C4'-P energy: -28.402
bonds (distance) P-C4' energy: -26.007
flat angles C4'-P-C4' energy: -27.845
flat angles P-C4'-P energy: -14.238
tors. eta vs tors. theta energy: -21.248
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -545.742926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.742926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.104705 (E_RNA)
where:
Base-Base interactions energy: -370.980
where: short stacking energy: -140.481
Base-Backbone interact. energy: -1.083
local terms energy: -174.041432
where:
bonds (distance) C4'-P energy: -35.137
bonds (distance) P-C4' energy: -32.813
flat angles C4'-P-C4' energy: -38.174
flat angles P-C4'-P energy: -25.914
tors. eta vs tors. theta energy: -42.003
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: 35
Temperature: 0.950000
Total energy: -525.327336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.327336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.806751 (E_RNA)
where:
Base-Base interactions energy: -360.368
where: short stacking energy: -143.213
Base-Backbone interact. energy: -0.622
local terms energy: -168.816780
where:
bonds (distance) C4'-P energy: -35.127
bonds (distance) P-C4' energy: -32.126
flat angles C4'-P-C4' energy: -40.795
flat angles P-C4'-P energy: -19.417
tors. eta vs tors. theta energy: -41.352
Dist. restrs. and SS energy: 4.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -518.470893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.470893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.589642 (E_RNA)
where:
Base-Base interactions energy: -365.624
where: short stacking energy: -152.021
Base-Backbone interact. energy: -0.505
local terms energy: -152.461547
where:
bonds (distance) C4'-P energy: -36.809
bonds (distance) P-C4' energy: -25.659
flat angles C4'-P-C4' energy: -33.050
flat angles P-C4'-P energy: -18.711
tors. eta vs tors. theta energy: -38.233
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: 4, replica: 1
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -523.248984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.248984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.651964 (E_RNA)
where:
Base-Base interactions energy: -358.589
where: short stacking energy: -146.798
Base-Backbone interact. energy: 0.037
local terms energy: -165.099628
where:
bonds (distance) C4'-P energy: -34.264
bonds (distance) P-C4' energy: -32.356
flat angles C4'-P-C4' energy: -37.241
flat angles P-C4'-P energy: -19.217
tors. eta vs tors. theta energy: -42.022
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -497.553382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.553382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.324161 (E_RNA)
where:
Base-Base interactions energy: -350.845
where: short stacking energy: -131.714
Base-Backbone interact. energy: -0.196
local terms energy: -147.283794
where:
bonds (distance) C4'-P energy: -27.419
bonds (distance) P-C4' energy: -32.548
flat angles C4'-P-C4' energy: -32.081
flat angles P-C4'-P energy: -20.718
tors. eta vs tors. theta energy: -34.518
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: 6, replica: 3
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -492.820056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.820056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.071692 (E_RNA)
where:
Base-Base interactions energy: -343.141
where: short stacking energy: -138.103
Base-Backbone interact. energy: -0.551
local terms energy: -149.380375
where:
bonds (distance) C4'-P energy: -29.870
bonds (distance) P-C4' energy: -20.943
flat angles C4'-P-C4' energy: -36.587
flat angles P-C4'-P energy: -22.427
tors. eta vs tors. theta energy: -39.554
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: 7, replica: 9
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -489.935195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.935195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.290763 (E_RNA)
where:
Base-Base interactions energy: -333.061
where: short stacking energy: -124.156
Base-Backbone interact. energy: -0.603
local terms energy: -157.626566
where:
bonds (distance) C4'-P energy: -32.765
bonds (distance) P-C4' energy: -34.461
flat angles C4'-P-C4' energy: -33.573
flat angles P-C4'-P energy: -24.259
tors. eta vs tors. theta energy: -32.569
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: 8, replica: 7
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -420.996235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.996235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.261880 (E_RNA)
where:
Base-Base interactions energy: -294.517
where: short stacking energy: -111.775
Base-Backbone interact. energy: -1.513
local terms energy: -125.232199
where:
bonds (distance) C4'-P energy: -28.064
bonds (distance) P-C4' energy: -25.378
flat angles C4'-P-C4' energy: -29.835
flat angles P-C4'-P energy: -10.181
tors. eta vs tors. theta energy: -31.774
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: 9, replica: 5
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -416.494082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.494082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.678224 (E_RNA)
where:
Base-Base interactions energy: -290.146
where: short stacking energy: -110.708
Base-Backbone interact. energy: -0.556
local terms energy: -128.976158
where:
bonds (distance) C4'-P energy: -29.554
bonds (distance) P-C4' energy: -32.325
flat angles C4'-P-C4' energy: -32.886
flat angles P-C4'-P energy: -13.335
tors. eta vs tors. theta energy: -20.876
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: 10, replica: 2
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -417.677130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.677130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.120681 (E_RNA)
where:
Base-Base interactions energy: -286.182
where: short stacking energy: -107.875
Base-Backbone interact. energy: -0.510
local terms energy: -131.428817
where:
bonds (distance) C4'-P energy: -28.595
bonds (distance) P-C4' energy: -26.661
flat angles C4'-P-C4' energy: -24.521
flat angles P-C4'-P energy: -21.028
tors. eta vs tors. theta energy: -30.624
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -566.023292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.023292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.775626 (E_RNA)
where:
Base-Base interactions energy: -380.528
where: short stacking energy: -154.778
Base-Backbone interact. energy: -1.050
local terms energy: -185.197971
where:
bonds (distance) C4'-P energy: -38.215
bonds (distance) P-C4' energy: -32.994
flat angles C4'-P-C4' energy: -40.459
flat angles P-C4'-P energy: -25.231
tors. eta vs tors. theta energy: -48.299
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: 4
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -529.674358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.674358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.904042 (E_RNA)
where:
Base-Base interactions energy: -361.015
where: short stacking energy: -147.023
Base-Backbone interact. energy: 0.953
local terms energy: -174.842073
where:
bonds (distance) C4'-P energy: -33.844
bonds (distance) P-C4' energy: -33.600
flat angles C4'-P-C4' energy: -37.970
flat angles P-C4'-P energy: -26.480
tors. eta vs tors. theta energy: -42.949
Dist. restrs. and SS energy: 5.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -535.071606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.071606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.315517 (E_RNA)
where:
Base-Base interactions energy: -375.725
where: short stacking energy: -160.732
Base-Backbone interact. energy: -2.001
local terms energy: -157.589556
where:
bonds (distance) C4'-P energy: -29.304
bonds (distance) P-C4' energy: -37.099
flat angles C4'-P-C4' energy: -33.385
flat angles P-C4'-P energy: -18.132
tors. eta vs tors. theta energy: -39.670
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: 1
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -528.210157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.210157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.189252 (E_RNA)
where:
Base-Base interactions energy: -353.462
where: short stacking energy: -147.305
Base-Backbone interact. energy: -0.852
local terms energy: -174.875539
where:
bonds (distance) C4'-P energy: -33.968
bonds (distance) P-C4' energy: -30.386
flat angles C4'-P-C4' energy: -39.248
flat angles P-C4'-P energy: -26.670
tors. eta vs tors. theta energy: -44.603
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: 5, replica: 10
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -507.804672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.804672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.462366 (E_RNA)
where:
Base-Base interactions energy: -340.678
where: short stacking energy: -146.613
Base-Backbone interact. energy: -0.120
local terms energy: -167.663803
where:
bonds (distance) C4'-P energy: -38.028
bonds (distance) P-C4' energy: -25.964
flat angles C4'-P-C4' energy: -33.773
flat angles P-C4'-P energy: -23.653
tors. eta vs tors. theta energy: -46.246
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -474.618190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.618190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.032710 (E_RNA)
where:
Base-Base interactions energy: -328.053
where: short stacking energy: -132.112
Base-Backbone interact. energy: -0.319
local terms energy: -146.660737
where:
bonds (distance) C4'-P energy: -32.139
bonds (distance) P-C4' energy: -18.885
flat angles C4'-P-C4' energy: -35.854
flat angles P-C4'-P energy: -20.082
tors. eta vs tors. theta energy: -39.700
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: 9
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -464.514234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.514234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.124638 (E_RNA)
where:
Base-Base interactions energy: -318.608
where: short stacking energy: -132.087
Base-Backbone interact. energy: 0.373
local terms energy: -146.889353
where:
bonds (distance) C4'-P energy: -31.406
bonds (distance) P-C4' energy: -30.421
flat angles C4'-P-C4' energy: -28.842
flat angles P-C4'-P energy: -20.981
tors. eta vs tors. theta energy: -35.240
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: 7
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -418.883293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.883293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.793360 (E_RNA)
where:
Base-Base interactions energy: -281.543
where: short stacking energy: -107.886
Base-Backbone interact. energy: -0.188
local terms energy: -138.062871
where:
bonds (distance) C4'-P energy: -24.946
bonds (distance) P-C4' energy: -31.851
flat angles C4'-P-C4' energy: -27.553
flat angles P-C4'-P energy: -21.709
tors. eta vs tors. theta energy: -32.004
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -411.073700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.073700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.571097 (E_RNA)
where:
Base-Base interactions energy: -280.211
where: short stacking energy: -105.399
Base-Backbone interact. energy: -0.443
local terms energy: -130.917007
where:
bonds (distance) C4'-P energy: -23.548
bonds (distance) P-C4' energy: -26.871
flat angles C4'-P-C4' energy: -26.605
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: -32.028
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -393.584003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.584003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.392608 (E_RNA)
where:
Base-Base interactions energy: -279.424
where: short stacking energy: -108.970
Base-Backbone interact. energy: 1.347
local terms energy: -121.315221
where:
bonds (distance) C4'-P energy: -30.667
bonds (distance) P-C4' energy: -27.096
flat angles C4'-P-C4' energy: -27.636
flat angles P-C4'-P energy: -10.293
tors. eta vs tors. theta energy: -25.622
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: 37
Temperature: 0.900000
Total energy: -562.315758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.315758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.568329 (E_RNA)
where:
Base-Base interactions energy: -395.161
where: short stacking energy: -159.137
Base-Backbone interact. energy: -1.106
local terms energy: -167.301514
where:
bonds (distance) C4'-P energy: -34.050
bonds (distance) P-C4' energy: -31.458
flat angles C4'-P-C4' energy: -37.829
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -42.967
Dist. restrs. and SS energy: 1.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -533.926400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.926400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.771865 (E_RNA)
where:
Base-Base interactions energy: -366.271
where: short stacking energy: -156.276
Base-Backbone interact. energy: 0.877
local terms energy: -173.377649
where:
bonds (distance) C4'-P energy: -28.638
bonds (distance) P-C4' energy: -32.899
flat angles C4'-P-C4' energy: -39.666
flat angles P-C4'-P energy: -28.118
tors. eta vs tors. theta energy: -44.056
Dist. restrs. and SS energy: 4.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -526.936589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.936589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.034688 (E_RNA)
where:
Base-Base interactions energy: -362.081
where: short stacking energy: -150.465
Base-Backbone interact. energy: -0.398
local terms energy: -164.555262
where:
bonds (distance) C4'-P energy: -29.989
bonds (distance) P-C4' energy: -37.756
flat angles C4'-P-C4' energy: -34.287
flat angles P-C4'-P energy: -21.481
tors. eta vs tors. theta energy: -41.042
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: 4, replica: 10
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -523.604869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.604869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.476584 (E_RNA)
where:
Base-Base interactions energy: -365.054
where: short stacking energy: -139.190
Base-Backbone interact. energy: -1.170
local terms energy: -158.251926
where:
bonds (distance) C4'-P energy: -25.475
bonds (distance) P-C4' energy: -33.497
flat angles C4'-P-C4' energy: -37.219
flat angles P-C4'-P energy: -24.606
tors. eta vs tors. theta energy: -37.455
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -508.979804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.979804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.273648 (E_RNA)
where:
Base-Base interactions energy: -346.166
where: short stacking energy: -133.391
Base-Backbone interact. energy: -0.551
local terms energy: -162.556466
where:
bonds (distance) C4'-P energy: -31.156
bonds (distance) P-C4' energy: -31.724
flat angles C4'-P-C4' energy: -37.997
flat angles P-C4'-P energy: -24.955
tors. eta vs tors. theta energy: -36.725
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -478.134865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.134865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.481673 (E_RNA)
where:
Base-Base interactions energy: -319.878
where: short stacking energy: -126.856
Base-Backbone interact. energy: -2.050
local terms energy: -156.553250
where:
bonds (distance) C4'-P energy: -39.153
bonds (distance) P-C4' energy: -33.814
flat angles C4'-P-C4' energy: -31.875
flat angles P-C4'-P energy: -21.383
tors. eta vs tors. theta energy: -30.328
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: 9
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -459.003387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.003387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.286779 (E_RNA)
where:
Base-Base interactions energy: -328.377
where: short stacking energy: -130.156
Base-Backbone interact. energy: -0.417
local terms energy: -130.491959
where:
bonds (distance) C4'-P energy: -21.536
bonds (distance) P-C4' energy: -24.572
flat angles C4'-P-C4' energy: -33.903
flat angles P-C4'-P energy: -18.449
tors. eta vs tors. theta energy: -32.033
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: 37
Temperature: 1.250000
Total energy: -403.166067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.166067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.501010 (E_RNA)
where:
Base-Base interactions energy: -283.486
where: short stacking energy: -110.367
Base-Backbone interact. energy: -0.246
local terms energy: -123.769343
where:
bonds (distance) C4'-P energy: -22.330
bonds (distance) P-C4' energy: -33.738
flat angles C4'-P-C4' energy: -26.950
flat angles P-C4'-P energy: -8.770
tors. eta vs tors. theta energy: -31.981
Dist. restrs. and SS energy: 4.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -430.583424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.583424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.940662 (E_RNA)
where:
Base-Base interactions energy: -300.856
where: short stacking energy: -113.225
Base-Backbone interact. energy: -1.109
local terms energy: -130.975443
where:
bonds (distance) C4'-P energy: -28.494
bonds (distance) P-C4' energy: -34.217
flat angles C4'-P-C4' energy: -26.844
flat angles P-C4'-P energy: -18.333
tors. eta vs tors. theta energy: -23.087
Dist. restrs. and SS energy: 2.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -410.527478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.527478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.909088 (E_RNA)
where:
Base-Base interactions energy: -288.166
where: short stacking energy: -116.367
Base-Backbone interact. energy: -0.228
local terms energy: -122.515691
where:
bonds (distance) C4'-P energy: -28.759
bonds (distance) P-C4' energy: -25.247
flat angles C4'-P-C4' energy: -22.574
flat angles P-C4'-P energy: -17.185
tors. eta vs tors. theta energy: -28.751
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -559.596116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.596116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.219476 (E_RNA)
where:
Base-Base interactions energy: -385.882
where: short stacking energy: -162.537
Base-Backbone interact. energy: -0.882
local terms energy: -173.456260
where:
bonds (distance) C4'-P energy: -38.260
bonds (distance) P-C4' energy: -31.845
flat angles C4'-P-C4' energy: -40.177
flat angles P-C4'-P energy: -22.595
tors. eta vs tors. theta energy: -40.578
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: 2, replica: 4
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -510.261666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.261666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.368051 (E_RNA)
where:
Base-Base interactions energy: -356.752
where: short stacking energy: -137.871
Base-Backbone interact. energy: -0.282
local terms energy: -157.333682
where:
bonds (distance) C4'-P energy: -35.271
bonds (distance) P-C4' energy: -33.893
flat angles C4'-P-C4' energy: -32.929
flat angles P-C4'-P energy: -14.179
tors. eta vs tors. theta energy: -41.062
Dist. restrs. and SS energy: 4.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -521.165007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.165007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.771565 (E_RNA)
where:
Base-Base interactions energy: -360.564
where: short stacking energy: -144.093
Base-Backbone interact. energy: -0.539
local terms energy: -160.668836
where:
bonds (distance) C4'-P energy: -33.213
bonds (distance) P-C4' energy: -29.135
flat angles C4'-P-C4' energy: -32.461
flat angles P-C4'-P energy: -23.640
tors. eta vs tors. theta energy: -42.220
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: 4, replica: 10
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -524.260859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.260859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.442858 (E_RNA)
where:
Base-Base interactions energy: -369.356
where: short stacking energy: -137.539
Base-Backbone interact. energy: -1.881
local terms energy: -154.206250
where:
bonds (distance) C4'-P energy: -28.347
bonds (distance) P-C4' energy: -35.747
flat angles C4'-P-C4' energy: -31.382
flat angles P-C4'-P energy: -21.363
tors. eta vs tors. theta energy: -37.367
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: 3
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -463.100717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.100717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.958744 (E_RNA)
where:
Base-Base interactions energy: -315.787
where: short stacking energy: -126.182
Base-Backbone interact. energy: -0.136
local terms energy: -148.035990
where:
bonds (distance) C4'-P energy: -37.427
bonds (distance) P-C4' energy: -24.948
flat angles C4'-P-C4' energy: -33.380
flat angles P-C4'-P energy: -22.063
tors. eta vs tors. theta energy: -30.218
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -478.759039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.759039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.802326 (E_RNA)
where:
Base-Base interactions energy: -340.627
where: short stacking energy: -137.784
Base-Backbone interact. energy: 0.117
local terms energy: -138.292976
where:
bonds (distance) C4'-P energy: -24.876
bonds (distance) P-C4' energy: -31.157
flat angles C4'-P-C4' energy: -26.851
flat angles P-C4'-P energy: -17.675
tors. eta vs tors. theta energy: -37.733
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -467.952663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.952663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.631673 (E_RNA)
where:
Base-Base interactions energy: -315.118
where: short stacking energy: -125.453
Base-Backbone interact. energy: -2.023
local terms energy: -151.490721
where:
bonds (distance) C4'-P energy: -21.662
bonds (distance) P-C4' energy: -32.886
flat angles C4'-P-C4' energy: -39.794
flat angles P-C4'-P energy: -19.207
tors. eta vs tors. theta energy: -37.941
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: 2
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -434.720380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.720380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.437104 (E_RNA)
where:
Base-Base interactions energy: -291.303
where: short stacking energy: -113.743
Base-Backbone interact. energy: -0.264
local terms energy: -143.870288
where:
bonds (distance) C4'-P energy: -24.382
bonds (distance) P-C4' energy: -28.854
flat angles C4'-P-C4' energy: -36.791
flat angles P-C4'-P energy: -23.025
tors. eta vs tors. theta energy: -30.819
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: 7
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -436.924419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.924419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.938652 (E_RNA)
where:
Base-Base interactions energy: -308.886
where: short stacking energy: -118.679
Base-Backbone interact. energy: -0.710
local terms energy: -128.342823
where:
bonds (distance) C4'-P energy: -23.708
bonds (distance) P-C4' energy: -28.021
flat angles C4'-P-C4' energy: -22.623
flat angles P-C4'-P energy: -19.504
tors. eta vs tors. theta energy: -34.487
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -408.862681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.862681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.380611 (E_RNA)
where:
Base-Base interactions energy: -288.376
where: short stacking energy: -107.214
Base-Backbone interact. energy: 0.841
local terms energy: -121.845977
where:
bonds (distance) C4'-P energy: -17.169
bonds (distance) P-C4' energy: -27.468
flat angles C4'-P-C4' energy: -31.282
flat angles P-C4'-P energy: -16.933
tors. eta vs tors. theta energy: -28.995
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -555.281182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.281182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.751684 (E_RNA)
where:
Base-Base interactions energy: -373.340
where: short stacking energy: -159.260
Base-Backbone interact. energy: -0.037
local terms energy: -182.374853
where:
bonds (distance) C4'-P energy: -31.146
bonds (distance) P-C4' energy: -39.954
flat angles C4'-P-C4' energy: -38.141
flat angles P-C4'-P energy: -27.120
tors. eta vs tors. theta energy: -46.014
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: 8
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -543.643187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.643187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.960731 (E_RNA)
where:
Base-Base interactions energy: -378.294
where: short stacking energy: -156.111
Base-Backbone interact. energy: 0.066
local terms energy: -165.733310
where:
bonds (distance) C4'-P energy: -33.775
bonds (distance) P-C4' energy: -32.881
flat angles C4'-P-C4' energy: -30.877
flat angles P-C4'-P energy: -23.438
tors. eta vs tors. theta energy: -44.762
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -508.326051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.326051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.529437 (E_RNA)
where:
Base-Base interactions energy: -359.895
where: short stacking energy: -141.572
Base-Backbone interact. energy: -1.365
local terms energy: -153.269349
where:
bonds (distance) C4'-P energy: -27.887
bonds (distance) P-C4' energy: -39.133
flat angles C4'-P-C4' energy: -33.275
flat angles P-C4'-P energy: -17.367
tors. eta vs tors. theta energy: -35.606
Dist. restrs. and SS energy: 6.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -532.710690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.710690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.431710 (E_RNA)
where:
Base-Base interactions energy: -373.009
where: short stacking energy: -143.983
Base-Backbone interact. energy: -0.661
local terms energy: -159.762238
where:
bonds (distance) C4'-P energy: -30.184
bonds (distance) P-C4' energy: -27.600
flat angles C4'-P-C4' energy: -39.045
flat angles P-C4'-P energy: -19.136
tors. eta vs tors. theta energy: -43.796
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: 5, replica: 3
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -470.980308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.980308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.551460 (E_RNA)
where:
Base-Base interactions energy: -336.514
where: short stacking energy: -131.491
Base-Backbone interact. energy: -1.182
local terms energy: -133.855934
where:
bonds (distance) C4'-P energy: -23.319
bonds (distance) P-C4' energy: -29.095
flat angles C4'-P-C4' energy: -32.962
flat angles P-C4'-P energy: -14.860
tors. eta vs tors. theta energy: -33.621
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: 1
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -473.111301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.111301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.374558 (E_RNA)
where:
Base-Base interactions energy: -329.435
where: short stacking energy: -123.644
Base-Backbone interact. energy: -2.659
local terms energy: -141.280385
where:
bonds (distance) C4'-P energy: -30.232
bonds (distance) P-C4' energy: -21.769
flat angles C4'-P-C4' energy: -29.984
flat angles P-C4'-P energy: -22.379
tors. eta vs tors. theta energy: -36.915
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -465.706386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.706386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.995423 (E_RNA)
where:
Base-Base interactions energy: -332.592
where: short stacking energy: -141.583
Base-Backbone interact. energy: 1.285
local terms energy: -135.688026
where:
bonds (distance) C4'-P energy: -25.625
bonds (distance) P-C4' energy: -31.822
flat angles C4'-P-C4' energy: -20.813
flat angles P-C4'-P energy: -21.443
tors. eta vs tors. theta energy: -35.985
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: 8, replica: 7
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -453.799065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.799065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.949008 (E_RNA)
where:
Base-Base interactions energy: -315.770
where: short stacking energy: -126.678
Base-Backbone interact. energy: -0.453
local terms energy: -137.725405
where:
bonds (distance) C4'-P energy: -26.180
bonds (distance) P-C4' energy: -31.783
flat angles C4'-P-C4' energy: -33.183
flat angles P-C4'-P energy: -6.628
tors. eta vs tors. theta energy: -39.951
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: 9, replica: 2
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -438.732027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.732027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.428217 (E_RNA)
where:
Base-Base interactions energy: -299.082
where: short stacking energy: -124.352
Base-Backbone interact. energy: -1.388
local terms energy: -138.958853
where:
bonds (distance) C4'-P energy: -24.126
bonds (distance) P-C4' energy: -30.961
flat angles C4'-P-C4' energy: -34.798
flat angles P-C4'-P energy: -17.552
tors. eta vs tors. theta energy: -31.523
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -439.111486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.111486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.324252 (E_RNA)
where:
Base-Base interactions energy: -306.632
where: short stacking energy: -125.260
Base-Backbone interact. energy: -0.199
local terms energy: -132.493616
where:
bonds (distance) C4'-P energy: -26.674
bonds (distance) P-C4' energy: -23.206
flat angles C4'-P-C4' energy: -32.349
flat angles P-C4'-P energy: -20.902
tors. eta vs tors. theta energy: -29.362
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: 8
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -544.675567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.675567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.983542 (E_RNA)
where:
Base-Base interactions energy: -363.697
where: short stacking energy: -154.659
Base-Backbone interact. energy: -0.797
local terms energy: -180.489379
where:
bonds (distance) C4'-P energy: -32.323
bonds (distance) P-C4' energy: -38.948
flat angles C4'-P-C4' energy: -39.749
flat angles P-C4'-P energy: -24.533
tors. eta vs tors. theta energy: -44.936
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: 2, replica: 6
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -558.710288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.710288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.044753 (E_RNA)
where:
Base-Base interactions energy: -389.397
where: short stacking energy: -152.851
Base-Backbone interact. energy: -1.012
local terms energy: -168.635231
where:
bonds (distance) C4'-P energy: -35.836
bonds (distance) P-C4' energy: -28.914
flat angles C4'-P-C4' energy: -36.673
flat angles P-C4'-P energy: -24.488
tors. eta vs tors. theta energy: -42.724
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: 10
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -531.881101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.881101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.793424 (E_RNA)
where:
Base-Base interactions energy: -366.740
where: short stacking energy: -145.434
Base-Backbone interact. energy: -0.589
local terms energy: -165.464818
where:
bonds (distance) C4'-P energy: -27.290
bonds (distance) P-C4' energy: -36.524
flat angles C4'-P-C4' energy: -38.877
flat angles P-C4'-P energy: -22.641
tors. eta vs tors. theta energy: -40.132
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -514.693826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.693826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.660671 (E_RNA)
where:
Base-Base interactions energy: -364.776
where: short stacking energy: -151.258
Base-Backbone interact. energy: 1.834
local terms energy: -157.719288
where:
bonds (distance) C4'-P energy: -33.895
bonds (distance) P-C4' energy: -27.978
flat angles C4'-P-C4' energy: -28.554
flat angles P-C4'-P energy: -26.496
tors. eta vs tors. theta energy: -40.796
Dist. restrs. and SS energy: 5.967 (S_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: 40
Temperature: 1.100000
Total energy: -495.114659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.114659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.303067 (E_RNA)
where:
Base-Base interactions energy: -348.375
where: short stacking energy: -143.532
Base-Backbone interact. energy: -0.818
local terms energy: -146.110641
where:
bonds (distance) C4'-P energy: -24.263
bonds (distance) P-C4' energy: -32.258
flat angles C4'-P-C4' energy: -33.871
flat angles P-C4'-P energy: -21.028
tors. eta vs tors. theta energy: -34.691
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: 40
Temperature: 1.150000
Total energy: -449.859991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.859991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.566089 (E_RNA)
where:
Base-Base interactions energy: -320.650
where: short stacking energy: -126.931
Base-Backbone interact. energy: -0.712
local terms energy: -129.204423
where:
bonds (distance) C4'-P energy: -16.440
bonds (distance) P-C4' energy: -28.231
flat angles C4'-P-C4' energy: -32.950
flat angles P-C4'-P energy: -20.571
tors. eta vs tors. theta energy: -31.013
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: 7, replica: 9
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -456.592093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.592093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.003075 (E_RNA)
where:
Base-Base interactions energy: -320.977
where: short stacking energy: -123.220
Base-Backbone interact. energy: -1.389
local terms energy: -134.636309
where:
bonds (distance) C4'-P energy: -21.563
bonds (distance) P-C4' energy: -27.081
flat angles C4'-P-C4' energy: -33.728
flat angles P-C4'-P energy: -21.900
tors. eta vs tors. theta energy: -30.365
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: 8, replica: 7
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -452.617364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.617364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.245754 (E_RNA)
where:
Base-Base interactions energy: -313.976
where: short stacking energy: -115.587
Base-Backbone interact. energy: -0.927
local terms energy: -138.342753
where:
bonds (distance) C4'-P energy: -30.907
bonds (distance) P-C4' energy: -29.406
flat angles C4'-P-C4' energy: -26.455
flat angles P-C4'-P energy: -20.850
tors. eta vs tors. theta energy: -30.724
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -470.297166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.297166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.611818 (E_RNA)
where:
Base-Base interactions energy: -328.462
where: short stacking energy: -137.848
Base-Backbone interact. energy: 0.867
local terms energy: -143.017452
where:
bonds (distance) C4'-P energy: -30.693
bonds (distance) P-C4' energy: -23.632
flat angles C4'-P-C4' energy: -35.806
flat angles P-C4'-P energy: -14.297
tors. eta vs tors. theta energy: -38.591
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -410.207345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.207345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.973553 (E_RNA)
where:
Base-Base interactions energy: -288.828
where: short stacking energy: -98.707
Base-Backbone interact. energy: 0.571
local terms energy: -122.715733
where:
bonds (distance) C4'-P energy: -30.439
bonds (distance) P-C4' energy: -22.522
flat angles C4'-P-C4' energy: -28.184
flat angles P-C4'-P energy: -16.295
tors. eta vs tors. theta energy: -25.276
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -541.477102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.477102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.550041 (E_RNA)
where:
Base-Base interactions energy: -372.001
where: short stacking energy: -150.989
Base-Backbone interact. energy: -0.564
local terms energy: -168.984937
where:
bonds (distance) C4'-P energy: -31.500
bonds (distance) P-C4' energy: -36.738
flat angles C4'-P-C4' energy: -38.434
flat angles P-C4'-P energy: -22.372
tors. eta vs tors. theta energy: -39.941
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: 6
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -538.796578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.796578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.538149 (E_RNA)
where:
Base-Base interactions energy: -369.249
where: short stacking energy: -153.113
Base-Backbone interact. energy: -0.693
local terms energy: -169.596849
where:
bonds (distance) C4'-P energy: -31.493
bonds (distance) P-C4' energy: -37.279
flat angles C4'-P-C4' energy: -35.648
flat angles P-C4'-P energy: -18.976
tors. eta vs tors. theta energy: -46.201
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: 3, replica: 10
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -514.547577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.547577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.963802 (E_RNA)
where:
Base-Base interactions energy: -360.677
where: short stacking energy: -133.593
Base-Backbone interact. energy: -0.466
local terms energy: -153.820252
where:
bonds (distance) C4'-P energy: -30.336
bonds (distance) P-C4' energy: -35.110
flat angles C4'-P-C4' energy: -33.688
flat angles P-C4'-P energy: -16.741
tors. eta vs tors. theta energy: -37.946
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: 4
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -508.018562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.018562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.937825 (E_RNA)
where:
Base-Base interactions energy: -360.126
where: short stacking energy: -153.071
Base-Backbone interact. energy: 1.405
local terms energy: -156.216755
where:
bonds (distance) C4'-P energy: -27.914
bonds (distance) P-C4' energy: -32.825
flat angles C4'-P-C4' energy: -32.749
flat angles P-C4'-P energy: -24.918
tors. eta vs tors. theta energy: -37.811
Dist. restrs. and SS energy: 6.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -522.192679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.192679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.420433 (E_RNA)
where:
Base-Base interactions energy: -372.211
where: short stacking energy: -145.607
Base-Backbone interact. energy: -0.060
local terms energy: -150.149193
where:
bonds (distance) C4'-P energy: -24.652
bonds (distance) P-C4' energy: -33.812
flat angles C4'-P-C4' energy: -35.858
flat angles P-C4'-P energy: -18.946
tors. eta vs tors. theta energy: -36.881
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -483.975447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.975447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.537333 (E_RNA)
where:
Base-Base interactions energy: -336.337
where: short stacking energy: -139.528
Base-Backbone interact. energy: -0.269
local terms energy: -147.932061
where:
bonds (distance) C4'-P energy: -32.404
bonds (distance) P-C4' energy: -32.932
flat angles C4'-P-C4' energy: -34.823
flat angles P-C4'-P energy: -11.593
tors. eta vs tors. theta energy: -36.180
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: 3
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -466.122544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.122544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.368093 (E_RNA)
where:
Base-Base interactions energy: -334.819
where: short stacking energy: -137.249
Base-Backbone interact. energy: 0.555
local terms energy: -132.103470
where:
bonds (distance) C4'-P energy: -28.675
bonds (distance) P-C4' energy: -21.969
flat angles C4'-P-C4' energy: -29.219
flat angles P-C4'-P energy: -18.088
tors. eta vs tors. theta energy: -34.152
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -462.303170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.303170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.982317 (E_RNA)
where:
Base-Base interactions energy: -330.527
where: short stacking energy: -128.447
Base-Backbone interact. energy: -0.623
local terms energy: -132.832803
where:
bonds (distance) C4'-P energy: -28.998
bonds (distance) P-C4' energy: -20.390
flat angles C4'-P-C4' energy: -32.177
flat angles P-C4'-P energy: -20.546
tors. eta vs tors. theta energy: -30.722
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -442.978948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.978948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.373313 (E_RNA)
where:
Base-Base interactions energy: -304.327
where: short stacking energy: -115.765
Base-Backbone interact. energy: 1.029
local terms energy: -140.075440
where:
bonds (distance) C4'-P energy: -26.969
bonds (distance) P-C4' energy: -30.944
flat angles C4'-P-C4' energy: -34.826
flat angles P-C4'-P energy: -14.425
tors. eta vs tors. theta energy: -32.911
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: 2
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -414.535349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.535349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.763891 (E_RNA)
where:
Base-Base interactions energy: -292.350
where: short stacking energy: -109.777
Base-Backbone interact. energy: -1.111
local terms energy: -121.302192
where:
bonds (distance) C4'-P energy: -27.475
bonds (distance) P-C4' energy: -25.478
flat angles C4'-P-C4' energy: -26.978
flat angles P-C4'-P energy: -10.766
tors. eta vs tors. theta energy: -30.606
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: 1, replica: 8
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -543.795266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.795266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.207052 (E_RNA)
where:
Base-Base interactions energy: -376.641
where: short stacking energy: -164.431
Base-Backbone interact. energy: -0.401
local terms energy: -167.164972
where:
bonds (distance) C4'-P energy: -29.008
bonds (distance) P-C4' energy: -28.615
flat angles C4'-P-C4' energy: -33.877
flat angles P-C4'-P energy: -29.925
tors. eta vs tors. theta energy: -45.740
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -519.104318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.104318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.871076 (E_RNA)
where:
Base-Base interactions energy: -356.314
where: short stacking energy: -141.062
Base-Backbone interact. energy: -0.883
local terms energy: -162.674032
where:
bonds (distance) C4'-P energy: -38.979
bonds (distance) P-C4' energy: -32.269
flat angles C4'-P-C4' energy: -33.124
flat angles P-C4'-P energy: -15.473
tors. eta vs tors. theta energy: -42.829
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: 3, replica: 4
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -528.651711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.651711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.214444 (E_RNA)
where:
Base-Base interactions energy: -362.518
where: short stacking energy: -140.370
Base-Backbone interact. energy: 0.619
local terms energy: -171.314968
where:
bonds (distance) C4'-P energy: -32.407
bonds (distance) P-C4' energy: -27.533
flat angles C4'-P-C4' energy: -41.689
flat angles P-C4'-P energy: -22.816
tors. eta vs tors. theta energy: -46.871
Dist. restrs. and SS energy: 4.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -521.698583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.698583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.972395 (E_RNA)
where:
Base-Base interactions energy: -365.338
where: short stacking energy: -142.116
Base-Backbone interact. energy: -1.194
local terms energy: -155.441100
where:
bonds (distance) C4'-P energy: -30.865
bonds (distance) P-C4' energy: -27.037
flat angles C4'-P-C4' energy: -33.863
flat angles P-C4'-P energy: -24.491
tors. eta vs tors. theta energy: -39.185
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -493.160512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.160512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.423192 (E_RNA)
where:
Base-Base interactions energy: -347.698
where: short stacking energy: -147.652
Base-Backbone interact. energy: 3.379
local terms energy: -149.104412
where:
bonds (distance) C4'-P energy: -33.738
bonds (distance) P-C4' energy: -20.832
flat angles C4'-P-C4' energy: -36.610
flat angles P-C4'-P energy: -21.483
tors. eta vs tors. theta energy: -36.441
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: 1
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -476.213709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.213709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.690490 (E_RNA)
where:
Base-Base interactions energy: -328.987
where: short stacking energy: -127.796
Base-Backbone interact. energy: -0.172
local terms energy: -147.531352
where:
bonds (distance) C4'-P energy: -33.740
bonds (distance) P-C4' energy: -31.044
flat angles C4'-P-C4' energy: -33.222
flat angles P-C4'-P energy: -19.192
tors. eta vs tors. theta energy: -30.333
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -481.091906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.091906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.575261 (E_RNA)
where:
Base-Base interactions energy: -323.441
where: short stacking energy: -131.753
Base-Backbone interact. energy: -0.126
local terms energy: -158.008237
where:
bonds (distance) C4'-P energy: -34.163
bonds (distance) P-C4' energy: -30.168
flat angles C4'-P-C4' energy: -30.717
flat angles P-C4'-P energy: -26.209
tors. eta vs tors. theta energy: -36.752
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: 3
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -433.378212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.378212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.989865 (E_RNA)
where:
Base-Base interactions energy: -296.376
where: short stacking energy: -120.391
Base-Backbone interact. energy: 4.807
local terms energy: -142.421389
where:
bonds (distance) C4'-P energy: -26.403
bonds (distance) P-C4' energy: -34.427
flat angles C4'-P-C4' energy: -29.889
flat angles P-C4'-P energy: -18.594
tors. eta vs tors. theta energy: -33.108
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -431.203277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.203277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.218637 (E_RNA)
where:
Base-Base interactions energy: -297.187
where: short stacking energy: -124.991
Base-Backbone interact. energy: -0.732
local terms energy: -134.300021
where:
bonds (distance) C4'-P energy: -30.523
bonds (distance) P-C4' energy: -27.987
flat angles C4'-P-C4' energy: -31.851
flat angles P-C4'-P energy: -10.355
tors. eta vs tors. theta energy: -33.585
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -413.839625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.839625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.301136 (E_RNA)
where:
Base-Base interactions energy: -290.018
where: short stacking energy: -108.117
Base-Backbone interact. energy: -0.901
local terms energy: -124.381962
where:
bonds (distance) C4'-P energy: -27.956
bonds (distance) P-C4' energy: -24.506
flat angles C4'-P-C4' energy: -28.769
flat angles P-C4'-P energy: -16.962
tors. eta vs tors. theta energy: -26.188
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: 8
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -537.010593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.010593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.097362 (E_RNA)
where:
Base-Base interactions energy: -367.436
where: short stacking energy: -148.895
Base-Backbone interact. energy: -0.285
local terms energy: -169.376534
where:
bonds (distance) C4'-P energy: -31.440
bonds (distance) P-C4' energy: -39.188
flat angles C4'-P-C4' energy: -34.307
flat angles P-C4'-P energy: -22.043
tors. eta vs tors. theta energy: -42.397
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: 6
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -532.289327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.289327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.830382 (E_RNA)
where:
Base-Base interactions energy: -361.412
where: short stacking energy: -134.712
Base-Backbone interact. energy: -0.705
local terms energy: -170.713814
where:
bonds (distance) C4'-P energy: -33.576
bonds (distance) P-C4' energy: -29.372
flat angles C4'-P-C4' energy: -39.746
flat angles P-C4'-P energy: -31.972
tors. eta vs tors. theta energy: -36.048
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -499.590157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.590157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.098424 (E_RNA)
where:
Base-Base interactions energy: -339.803
where: short stacking energy: -139.000
Base-Backbone interact. energy: -0.348
local terms energy: -166.947647
where:
bonds (distance) C4'-P energy: -35.354
bonds (distance) P-C4' energy: -35.009
flat angles C4'-P-C4' energy: -35.650
flat angles P-C4'-P energy: -21.184
tors. eta vs tors. theta energy: -39.751
Dist. restrs. and SS energy: 7.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -511.733124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.733124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.639642 (E_RNA)
where:
Base-Base interactions energy: -353.144
where: short stacking energy: -144.925
Base-Backbone interact. energy: -0.616
local terms energy: -158.879302
where:
bonds (distance) C4'-P energy: -26.962
bonds (distance) P-C4' energy: -33.279
flat angles C4'-P-C4' energy: -36.603
flat angles P-C4'-P energy: -20.705
tors. eta vs tors. theta energy: -41.331
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -473.035280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.035280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.390846 (E_RNA)
where:
Base-Base interactions energy: -311.200
where: short stacking energy: -126.011
Base-Backbone interact. energy: -0.690
local terms energy: -161.501305
where:
bonds (distance) C4'-P energy: -27.296
bonds (distance) P-C4' energy: -33.401
flat angles C4'-P-C4' energy: -36.805
flat angles P-C4'-P energy: -27.347
tors. eta vs tors. theta energy: -36.653
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: 6, replica: 5
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -501.315421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.315421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.738327 (E_RNA)
where:
Base-Base interactions energy: -338.058
where: short stacking energy: -139.701
Base-Backbone interact. energy: -0.307
local terms energy: -163.372484
where:
bonds (distance) C4'-P energy: -33.201
bonds (distance) P-C4' energy: -35.866
flat angles C4'-P-C4' energy: -31.145
flat angles P-C4'-P energy: -20.142
tors. eta vs tors. theta energy: -43.018
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: 7, replica: 1
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -494.800344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.800344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.079653 (E_RNA)
where:
Base-Base interactions energy: -340.011
where: short stacking energy: -130.526
Base-Backbone interact. energy: 0.512
local terms energy: -155.580953
where:
bonds (distance) C4'-P energy: -23.637
bonds (distance) P-C4' energy: -31.390
flat angles C4'-P-C4' energy: -36.882
flat angles P-C4'-P energy: -18.172
tors. eta vs tors. theta energy: -45.500
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: 8, replica: 7
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -467.158401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.158401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.592369 (E_RNA)
where:
Base-Base interactions energy: -330.053
where: short stacking energy: -124.876
Base-Backbone interact. energy: -0.544
local terms energy: -136.995929
where:
bonds (distance) C4'-P energy: -30.273
bonds (distance) P-C4' energy: -27.121
flat angles C4'-P-C4' energy: -31.543
flat angles P-C4'-P energy: -20.648
tors. eta vs tors. theta energy: -27.410
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: 3
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -433.806842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.806842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.511255 (E_RNA)
where:
Base-Base interactions energy: -303.684
where: short stacking energy: -135.843
Base-Backbone interact. energy: -0.567
local terms energy: -130.259721
where:
bonds (distance) C4'-P energy: -21.477
bonds (distance) P-C4' energy: -28.202
flat angles C4'-P-C4' energy: -29.054
flat angles P-C4'-P energy: -19.349
tors. eta vs tors. theta energy: -32.178
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: 2
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -402.045419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.045419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.625819 (E_RNA)
where:
Base-Base interactions energy: -275.196
where: short stacking energy: -113.420
Base-Backbone interact. energy: -2.225
local terms energy: -126.204443
where:
bonds (distance) C4'-P energy: -31.780
bonds (distance) P-C4' energy: -25.166
flat angles C4'-P-C4' energy: -27.413
flat angles P-C4'-P energy: -16.089
tors. eta vs tors. theta energy: -25.756
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -549.357959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.357959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.487192 (E_RNA)
where:
Base-Base interactions energy: -389.135
where: short stacking energy: -159.690
Base-Backbone interact. energy: 1.512
local terms energy: -161.864437
where:
bonds (distance) C4'-P energy: -28.615
bonds (distance) P-C4' energy: -28.513
flat angles C4'-P-C4' energy: -34.411
flat angles P-C4'-P energy: -26.045
tors. eta vs tors. theta energy: -44.281
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: 2, replica: 8
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -526.935212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.935212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.126812 (E_RNA)
where:
Base-Base interactions energy: -361.544
where: short stacking energy: -143.088
Base-Backbone interact. energy: -0.329
local terms energy: -165.253592
where:
bonds (distance) C4'-P energy: -32.127
bonds (distance) P-C4' energy: -32.472
flat angles C4'-P-C4' energy: -32.807
flat angles P-C4'-P energy: -24.672
tors. eta vs tors. theta energy: -43.176
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -527.692579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.692579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.022049 (E_RNA)
where:
Base-Base interactions energy: -360.157
where: short stacking energy: -148.957
Base-Backbone interact. energy: -1.661
local terms energy: -166.204313
where:
bonds (distance) C4'-P energy: -27.036
bonds (distance) P-C4' energy: -39.043
flat angles C4'-P-C4' energy: -38.878
flat angles P-C4'-P energy: -18.656
tors. eta vs tors. theta energy: -42.592
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: 4
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -500.037163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.037163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.126744 (E_RNA)
where:
Base-Base interactions energy: -347.829
where: short stacking energy: -156.313
Base-Backbone interact. energy: -0.724
local terms energy: -164.574335
where:
bonds (distance) C4'-P energy: -26.084
bonds (distance) P-C4' energy: -27.020
flat angles C4'-P-C4' energy: -39.820
flat angles P-C4'-P energy: -31.188
tors. eta vs tors. theta energy: -40.461
Dist. restrs. and SS energy: 13.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -486.111923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.111923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.805553 (E_RNA)
where:
Base-Base interactions energy: -335.591
where: short stacking energy: -127.006
Base-Backbone interact. energy: -0.476
local terms energy: -150.738827
where:
bonds (distance) C4'-P energy: -33.446
bonds (distance) P-C4' energy: -28.500
flat angles C4'-P-C4' energy: -33.613
flat angles P-C4'-P energy: -18.324
tors. eta vs tors. theta energy: -36.857
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: 9
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -473.459357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.459357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.663956 (E_RNA)
where:
Base-Base interactions energy: -322.905
where: short stacking energy: -125.273
Base-Backbone interact. energy: -0.698
local terms energy: -150.060376
where:
bonds (distance) C4'-P energy: -23.739
bonds (distance) P-C4' energy: -35.790
flat angles C4'-P-C4' energy: -34.630
flat angles P-C4'-P energy: -24.514
tors. eta vs tors. theta energy: -31.387
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -476.441901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.441901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.921705 (E_RNA)
where:
Base-Base interactions energy: -329.378
where: short stacking energy: -139.325
Base-Backbone interact. energy: 0.197
local terms energy: -147.741156
where:
bonds (distance) C4'-P energy: -29.081
bonds (distance) P-C4' energy: -31.397
flat angles C4'-P-C4' energy: -35.383
flat angles P-C4'-P energy: -17.108
tors. eta vs tors. theta energy: -34.771
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -467.033319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.033319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.022939 (E_RNA)
where:
Base-Base interactions energy: -337.377
where: short stacking energy: -118.435
Base-Backbone interact. energy: -0.491
local terms energy: -130.155462
where:
bonds (distance) C4'-P energy: -17.273
bonds (distance) P-C4' energy: -30.599
flat angles C4'-P-C4' energy: -29.899
flat angles P-C4'-P energy: -15.121
tors. eta vs tors. theta energy: -37.264
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: 9, replica: 2
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -440.953574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.953574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.911469 (E_RNA)
where:
Base-Base interactions energy: -307.163
where: short stacking energy: -119.109
Base-Backbone interact. energy: 1.154
local terms energy: -135.902568
where:
bonds (distance) C4'-P energy: -31.239
bonds (distance) P-C4' energy: -27.908
flat angles C4'-P-C4' energy: -35.708
flat angles P-C4'-P energy: -7.801
tors. eta vs tors. theta energy: -33.246
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -419.485539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.485539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.390366 (E_RNA)
where:
Base-Base interactions energy: -298.349
where: short stacking energy: -105.447
Base-Backbone interact. energy: -1.124
local terms energy: -120.917435
where:
bonds (distance) C4'-P energy: -23.192
bonds (distance) P-C4' energy: -24.988
flat angles C4'-P-C4' energy: -20.430
flat angles P-C4'-P energy: -22.556
tors. eta vs tors. theta energy: -29.751
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -565.149530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.149530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.550898 (E_RNA)
where:
Base-Base interactions energy: -388.987
where: short stacking energy: -153.961
Base-Backbone interact. energy: -1.112
local terms energy: -175.451627
where:
bonds (distance) C4'-P energy: -30.084
bonds (distance) P-C4' energy: -37.166
flat angles C4'-P-C4' energy: -38.677
flat angles P-C4'-P energy: -25.501
tors. eta vs tors. theta energy: -44.024
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -536.851672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.851672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.512390 (E_RNA)
where:
Base-Base interactions energy: -369.355
where: short stacking energy: -158.033
Base-Backbone interact. energy: -0.744
local terms energy: -167.413789
where:
bonds (distance) C4'-P energy: -34.033
bonds (distance) P-C4' energy: -28.442
flat angles C4'-P-C4' energy: -39.192
flat angles P-C4'-P energy: -20.549
tors. eta vs tors. theta energy: -45.198
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -525.721950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.721950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.045950 (E_RNA)
where:
Base-Base interactions energy: -367.130
where: short stacking energy: -151.639
Base-Backbone interact. energy: -0.639
local terms energy: -158.277705
where:
bonds (distance) C4'-P energy: -28.952
bonds (distance) P-C4' energy: -30.469
flat angles C4'-P-C4' energy: -35.114
flat angles P-C4'-P energy: -19.372
tors. eta vs tors. theta energy: -44.371
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -482.621641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.621641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.924835 (E_RNA)
where:
Base-Base interactions energy: -328.495
where: short stacking energy: -142.570
Base-Backbone interact. energy: -0.825
local terms energy: -160.605177
where:
bonds (distance) C4'-P energy: -34.808
bonds (distance) P-C4' energy: -30.617
flat angles C4'-P-C4' energy: -37.837
flat angles P-C4'-P energy: -22.157
tors. eta vs tors. theta energy: -35.186
Dist. restrs. and SS energy: 7.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -507.211276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.211276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.579039 (E_RNA)
where:
Base-Base interactions energy: -350.330
where: short stacking energy: -131.695
Base-Backbone interact. energy: -0.357
local terms energy: -156.891403
where:
bonds (distance) C4'-P energy: -27.607
bonds (distance) P-C4' energy: -32.570
flat angles C4'-P-C4' energy: -33.858
flat angles P-C4'-P energy: -22.148
tors. eta vs tors. theta energy: -40.709
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -505.204835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.204835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.438325 (E_RNA)
where:
Base-Base interactions energy: -343.026
where: short stacking energy: -142.316
Base-Backbone interact. energy: -0.470
local terms energy: -161.942475
where:
bonds (distance) C4'-P energy: -29.792
bonds (distance) P-C4' energy: -30.964
flat angles C4'-P-C4' energy: -37.383
flat angles P-C4'-P energy: -22.042
tors. eta vs tors. theta energy: -41.761
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: 45
Temperature: 1.200000
Total energy: -462.936282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.936282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.058488 (E_RNA)
where:
Base-Base interactions energy: -317.117
where: short stacking energy: -122.600
Base-Backbone interact. energy: -1.650
local terms energy: -144.291220
where:
bonds (distance) C4'-P energy: -22.358
bonds (distance) P-C4' energy: -33.538
flat angles C4'-P-C4' energy: -33.168
flat angles P-C4'-P energy: -22.177
tors. eta vs tors. theta energy: -33.050
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: 8, replica: 1
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -465.236931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.236931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.769674 (E_RNA)
where:
Base-Base interactions energy: -336.908
where: short stacking energy: -121.862
Base-Backbone interact. energy: -0.541
local terms energy: -128.321164
where:
bonds (distance) C4'-P energy: -16.953
bonds (distance) P-C4' energy: -28.010
flat angles C4'-P-C4' energy: -26.658
flat angles P-C4'-P energy: -19.637
tors. eta vs tors. theta energy: -37.063
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: 2
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -451.570122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.570122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.399820 (E_RNA)
where:
Base-Base interactions energy: -323.496
where: short stacking energy: -131.006
Base-Backbone interact. energy: 0.349
local terms energy: -129.252753
where:
bonds (distance) C4'-P energy: -22.555
bonds (distance) P-C4' energy: -30.266
flat angles C4'-P-C4' energy: -26.752
flat angles P-C4'-P energy: -17.477
tors. eta vs tors. theta energy: -32.204
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -432.846905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.846905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.690059 (E_RNA)
where:
Base-Base interactions energy: -290.756
where: short stacking energy: -115.501
Base-Backbone interact. energy: -0.244
local terms energy: -142.690445
where:
bonds (distance) C4'-P energy: -31.504
bonds (distance) P-C4' energy: -29.604
flat angles C4'-P-C4' energy: -28.590
flat angles P-C4'-P energy: -21.602
tors. eta vs tors. theta energy: -31.392
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: 6
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -558.423202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.423202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.817963 (E_RNA)
where:
Base-Base interactions energy: -387.381
where: short stacking energy: -158.486
Base-Backbone interact. energy: -1.364
local terms energy: -170.073265
where:
bonds (distance) C4'-P energy: -36.025
bonds (distance) P-C4' energy: -32.679
flat angles C4'-P-C4' energy: -33.537
flat angles P-C4'-P energy: -23.464
tors. eta vs tors. theta energy: -44.368
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: 2, replica: 8
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -534.875125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.875125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.215871 (E_RNA)
where:
Base-Base interactions energy: -366.637
where: short stacking energy: -147.987
Base-Backbone interact. energy: -0.487
local terms energy: -168.092476
where:
bonds (distance) C4'-P energy: -30.538
bonds (distance) P-C4' energy: -34.271
flat angles C4'-P-C4' energy: -39.110
flat angles P-C4'-P energy: -21.669
tors. eta vs tors. theta energy: -42.506
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -525.495660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.495660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.571714 (E_RNA)
where:
Base-Base interactions energy: -358.626
where: short stacking energy: -147.213
Base-Backbone interact. energy: -0.651
local terms energy: -166.295612
where:
bonds (distance) C4'-P energy: -27.541
bonds (distance) P-C4' energy: -34.261
flat angles C4'-P-C4' energy: -36.591
flat angles P-C4'-P energy: -22.985
tors. eta vs tors. theta energy: -44.917
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: 4
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -494.810134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.810134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.242386 (E_RNA)
where:
Base-Base interactions energy: -338.540
where: short stacking energy: -136.357
Base-Backbone interact. energy: 0.522
local terms energy: -161.224612
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -34.387
flat angles C4'-P-C4' energy: -34.313
flat angles P-C4'-P energy: -26.204
tors. eta vs tors. theta energy: -40.040
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: 5, replica: 5
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -513.799966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.799966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.223052 (E_RNA)
where:
Base-Base interactions energy: -358.588
where: short stacking energy: -147.979
Base-Backbone interact. energy: -0.455
local terms energy: -155.179838
where:
bonds (distance) C4'-P energy: -25.138
bonds (distance) P-C4' energy: -33.130
flat angles C4'-P-C4' energy: -32.079
flat angles P-C4'-P energy: -21.935
tors. eta vs tors. theta energy: -42.898
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -487.576738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.576738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.115694 (E_RNA)
where:
Base-Base interactions energy: -338.598
where: short stacking energy: -141.841
Base-Backbone interact. energy: 1.079
local terms energy: -150.596141
where:
bonds (distance) C4'-P energy: -32.822
bonds (distance) P-C4' energy: -31.030
flat angles C4'-P-C4' energy: -25.296
flat angles P-C4'-P energy: -24.675
tors. eta vs tors. theta energy: -36.773
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: 46
Temperature: 1.200000
Total energy: -491.765982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.765982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.598790 (E_RNA)
where:
Base-Base interactions energy: -356.116
where: short stacking energy: -144.332
Base-Backbone interact. energy: -0.589
local terms energy: -136.893698
where:
bonds (distance) C4'-P energy: -16.669
bonds (distance) P-C4' energy: -34.027
flat angles C4'-P-C4' energy: -29.650
flat angles P-C4'-P energy: -15.046
tors. eta vs tors. theta energy: -41.502
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: 8, replica: 9
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -439.522781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.522781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.787794 (E_RNA)
where:
Base-Base interactions energy: -308.870
where: short stacking energy: -120.308
Base-Backbone interact. energy: 1.307
local terms energy: -132.225402
where:
bonds (distance) C4'-P energy: -30.744
bonds (distance) P-C4' energy: -27.749
flat angles C4'-P-C4' energy: -22.379
flat angles P-C4'-P energy: -15.490
tors. eta vs tors. theta energy: -35.864
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: 9, replica: 2
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -422.497081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.497081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.146846 (E_RNA)
where:
Base-Base interactions energy: -301.149
where: short stacking energy: -111.932
Base-Backbone interact. energy: -1.359
local terms energy: -120.638404
where:
bonds (distance) C4'-P energy: -22.000
bonds (distance) P-C4' energy: -26.109
flat angles C4'-P-C4' energy: -31.743
flat angles P-C4'-P energy: -15.455
tors. eta vs tors. theta energy: -25.332
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: 3
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -416.730974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.730974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.707661 (E_RNA)
where:
Base-Base interactions energy: -289.029
where: short stacking energy: -103.026
Base-Backbone interact. energy: 1.666
local terms energy: -130.343812
where:
bonds (distance) C4'-P energy: -23.719
bonds (distance) P-C4' energy: -27.459
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -16.020
tors. eta vs tors. theta energy: -33.182
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -553.785677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.785677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.362735 (E_RNA)
where:
Base-Base interactions energy: -373.306
where: short stacking energy: -163.395
Base-Backbone interact. energy: -0.675
local terms energy: -180.381304
where:
bonds (distance) C4'-P energy: -37.588
bonds (distance) P-C4' energy: -35.864
flat angles C4'-P-C4' energy: -31.697
flat angles P-C4'-P energy: -28.496
tors. eta vs tors. theta energy: -46.736
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: 10
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -535.473259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.473259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.611046 (E_RNA)
where:
Base-Base interactions energy: -368.146
where: short stacking energy: -149.000
Base-Backbone interact. energy: -0.780
local terms energy: -166.684686
where:
bonds (distance) C4'-P energy: -31.159
bonds (distance) P-C4' energy: -36.864
flat angles C4'-P-C4' energy: -35.039
flat angles P-C4'-P energy: -19.262
tors. eta vs tors. theta energy: -44.360
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -520.422616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.422616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.067440 (E_RNA)
where:
Base-Base interactions energy: -355.079
where: short stacking energy: -149.007
Base-Backbone interact. energy: -3.353
local terms energy: -162.636137
where:
bonds (distance) C4'-P energy: -27.024
bonds (distance) P-C4' energy: -36.102
flat angles C4'-P-C4' energy: -35.403
flat angles P-C4'-P energy: -26.342
tors. eta vs tors. theta energy: -37.766
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -517.842772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.842772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.314680 (E_RNA)
where:
Base-Base interactions energy: -367.128
where: short stacking energy: -147.269
Base-Backbone interact. energy: 1.389
local terms energy: -153.575584
where:
bonds (distance) C4'-P energy: -26.976
bonds (distance) P-C4' energy: -34.141
flat angles C4'-P-C4' energy: -36.561
flat angles P-C4'-P energy: -13.803
tors. eta vs tors. theta energy: -42.095
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: 5, replica: 4
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -479.016656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.016656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.305049 (E_RNA)
where:
Base-Base interactions energy: -327.204
where: short stacking energy: -138.243
Base-Backbone interact. energy: -0.807
local terms energy: -155.294274
where:
bonds (distance) C4'-P energy: -29.357
bonds (distance) P-C4' energy: -26.467
flat angles C4'-P-C4' energy: -34.627
flat angles P-C4'-P energy: -21.498
tors. eta vs tors. theta energy: -43.345
Dist. restrs. and SS energy: 4.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -497.943782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.943782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.909098 (E_RNA)
where:
Base-Base interactions energy: -341.646
where: short stacking energy: -137.219
Base-Backbone interact. energy: -1.182
local terms energy: -156.080456
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -32.189
flat angles C4'-P-C4' energy: -36.952
flat angles P-C4'-P energy: -21.273
tors. eta vs tors. theta energy: -38.683
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: 7, replica: 7
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -483.441028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.441028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.469962 (E_RNA)
where:
Base-Base interactions energy: -333.413
where: short stacking energy: -136.314
Base-Backbone interact. energy: -0.824
local terms energy: -150.232707
where:
bonds (distance) C4'-P energy: -30.678
bonds (distance) P-C4' energy: -25.607
flat angles C4'-P-C4' energy: -29.583
flat angles P-C4'-P energy: -24.327
tors. eta vs tors. theta energy: -40.038
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -446.459216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.459216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.268680 (E_RNA)
where:
Base-Base interactions energy: -314.450
where: short stacking energy: -116.396
Base-Backbone interact. energy: 0.257
local terms energy: -133.076078
where:
bonds (distance) C4'-P energy: -27.304
bonds (distance) P-C4' energy: -27.475
flat angles C4'-P-C4' energy: -27.288
flat angles P-C4'-P energy: -20.392
tors. eta vs tors. theta energy: -30.618
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -447.055762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.055762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.541230 (E_RNA)
where:
Base-Base interactions energy: -312.707
where: short stacking energy: -124.862
Base-Backbone interact. energy: -1.247
local terms energy: -133.586595
where:
bonds (distance) C4'-P energy: -17.078
bonds (distance) P-C4' energy: -29.962
flat angles C4'-P-C4' energy: -36.423
flat angles P-C4'-P energy: -14.610
tors. eta vs tors. theta energy: -35.513
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: 10, replica: 3
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -410.884877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.884877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.245478 (E_RNA)
where:
Base-Base interactions energy: -281.264
where: short stacking energy: -103.379
Base-Backbone interact. energy: -0.312
local terms energy: -129.669473
where:
bonds (distance) C4'-P energy: -21.533
bonds (distance) P-C4' energy: -29.508
flat angles C4'-P-C4' energy: -31.090
flat angles P-C4'-P energy: -14.764
tors. eta vs tors. theta energy: -32.774
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: 1, replica: 6
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -561.767386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.767386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.437256 (E_RNA)
where:
Base-Base interactions energy: -386.342
where: short stacking energy: -166.737
Base-Backbone interact. energy: -1.323
local terms energy: -174.772626
where:
bonds (distance) C4'-P energy: -37.101
bonds (distance) P-C4' energy: -30.719
flat angles C4'-P-C4' energy: -37.821
flat angles P-C4'-P energy: -21.376
tors. eta vs tors. theta energy: -47.757
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: 2, replica: 10
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -530.254974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.254974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.276560 (E_RNA)
where:
Base-Base interactions energy: -362.394
where: short stacking energy: -149.126
Base-Backbone interact. energy: -0.651
local terms energy: -167.231555
where:
bonds (distance) C4'-P energy: -32.324
bonds (distance) P-C4' energy: -31.878
flat angles C4'-P-C4' energy: -38.877
flat angles P-C4'-P energy: -24.360
tors. eta vs tors. theta energy: -39.792
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -518.803387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.803387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.196743 (E_RNA)
where:
Base-Base interactions energy: -350.313
where: short stacking energy: -135.547
Base-Backbone interact. energy: 1.186
local terms energy: -170.069508
where:
bonds (distance) C4'-P energy: -37.113
bonds (distance) P-C4' energy: -36.816
flat angles C4'-P-C4' energy: -24.814
flat angles P-C4'-P energy: -28.131
tors. eta vs tors. theta energy: -43.195
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -508.882265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.882265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.640350 (E_RNA)
where:
Base-Base interactions energy: -356.921
where: short stacking energy: -136.133
Base-Backbone interact. energy: -0.111
local terms energy: -152.608405
where:
bonds (distance) C4'-P energy: -28.069
bonds (distance) P-C4' energy: -35.392
flat angles C4'-P-C4' energy: -30.366
flat angles P-C4'-P energy: -19.282
tors. eta vs tors. theta energy: -39.500
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: 5, replica: 4
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -486.316659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.316659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.880220 (E_RNA)
where:
Base-Base interactions energy: -344.274
where: short stacking energy: -143.868
Base-Backbone interact. energy: -1.966
local terms energy: -146.640363
where:
bonds (distance) C4'-P energy: -23.690
bonds (distance) P-C4' energy: -28.589
flat angles C4'-P-C4' energy: -36.065
flat angles P-C4'-P energy: -21.388
tors. eta vs tors. theta energy: -36.909
Dist. restrs. and SS energy: 6.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -491.800386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.800386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.700330 (E_RNA)
where:
Base-Base interactions energy: -343.905
where: short stacking energy: -131.115
Base-Backbone interact. energy: -1.028
local terms energy: -147.767542
where:
bonds (distance) C4'-P energy: -28.088
bonds (distance) P-C4' energy: -26.394
flat angles C4'-P-C4' energy: -34.571
flat angles P-C4'-P energy: -21.850
tors. eta vs tors. theta energy: -36.865
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: 48
Temperature: 1.200000
Total energy: -458.995371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.995371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.117906 (E_RNA)
where:
Base-Base interactions energy: -309.537
where: short stacking energy: -117.185
Base-Backbone interact. energy: 0.917
local terms energy: -150.498382
where:
bonds (distance) C4'-P energy: -34.682
bonds (distance) P-C4' energy: -27.439
flat angles C4'-P-C4' energy: -36.238
flat angles P-C4'-P energy: -20.434
tors. eta vs tors. theta energy: -31.705
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: 8, replica: 7
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -456.464020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.464020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.769574 (E_RNA)
where:
Base-Base interactions energy: -319.197
where: short stacking energy: -123.536
Base-Backbone interact. energy: 0.299
local terms energy: -137.871700
where:
bonds (distance) C4'-P energy: -20.186
bonds (distance) P-C4' energy: -31.093
flat angles C4'-P-C4' energy: -32.162
flat angles P-C4'-P energy: -16.884
tors. eta vs tors. theta energy: -37.547
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: 9, replica: 3
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -398.734576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.734576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.192379 (E_RNA)
where:
Base-Base interactions energy: -275.865
where: short stacking energy: -103.398
Base-Backbone interact. energy: -0.604
local terms energy: -122.723257
where:
bonds (distance) C4'-P energy: -27.992
bonds (distance) P-C4' energy: -30.548
flat angles C4'-P-C4' energy: -21.670
flat angles P-C4'-P energy: -18.151
tors. eta vs tors. theta energy: -24.362
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: 10, replica: 9
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -450.488410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.488410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.225775 (E_RNA)
where:
Base-Base interactions energy: -323.059
where: short stacking energy: -129.622
Base-Backbone interact. energy: -1.345
local terms energy: -127.821518
where:
bonds (distance) C4'-P energy: -23.740
bonds (distance) P-C4' energy: -30.305
flat angles C4'-P-C4' energy: -24.412
flat angles P-C4'-P energy: -19.884
tors. eta vs tors. theta energy: -29.481
Dist. restrs. and SS energy: 1.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -550.306675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.306675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.202120 (E_RNA)
where:
Base-Base interactions energy: -379.459
where: short stacking energy: -147.533
Base-Backbone interact. energy: -0.313
local terms energy: -171.430017
where:
bonds (distance) C4'-P energy: -35.855
bonds (distance) P-C4' energy: -33.612
flat angles C4'-P-C4' energy: -38.559
flat angles P-C4'-P energy: -20.247
tors. eta vs tors. theta energy: -43.157
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: 2, replica: 10
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -546.883049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.883049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.078729 (E_RNA)
where:
Base-Base interactions energy: -379.738
where: short stacking energy: -168.228
Base-Backbone interact. energy: 3.682
local terms energy: -171.022603
where:
bonds (distance) C4'-P energy: -32.281
bonds (distance) P-C4' energy: -29.496
flat angles C4'-P-C4' energy: -37.116
flat angles P-C4'-P energy: -28.603
tors. eta vs tors. theta energy: -43.527
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: 8
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -526.455860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.455860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.585561 (E_RNA)
where:
Base-Base interactions energy: -359.391
where: short stacking energy: -154.210
Base-Backbone interact. energy: -0.870
local terms energy: -166.325094
where:
bonds (distance) C4'-P energy: -33.258
bonds (distance) P-C4' energy: -35.176
flat angles C4'-P-C4' energy: -35.290
flat angles P-C4'-P energy: -16.793
tors. eta vs tors. theta energy: -45.808
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -520.767679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.767679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.242997 (E_RNA)
where:
Base-Base interactions energy: -365.472
where: short stacking energy: -141.968
Base-Backbone interact. energy: 0.265
local terms energy: -156.036137
where:
bonds (distance) C4'-P energy: -30.539
bonds (distance) P-C4' energy: -27.589
flat angles C4'-P-C4' energy: -35.348
flat angles P-C4'-P energy: -17.405
tors. eta vs tors. theta energy: -45.156
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: 5, replica: 4
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -486.616948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.616948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.715322 (E_RNA)
where:
Base-Base interactions energy: -334.961
where: short stacking energy: -135.909
Base-Backbone interact. energy: -0.879
local terms energy: -155.875087
where:
bonds (distance) C4'-P energy: -23.837
bonds (distance) P-C4' energy: -30.271
flat angles C4'-P-C4' energy: -32.070
flat angles P-C4'-P energy: -27.592
tors. eta vs tors. theta energy: -42.106
Dist. restrs. and SS energy: 5.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -488.399261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.399261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.178267 (E_RNA)
where:
Base-Base interactions energy: -333.965
where: short stacking energy: -131.550
Base-Backbone interact. energy: -0.491
local terms energy: -154.722228
where:
bonds (distance) C4'-P energy: -26.428
bonds (distance) P-C4' energy: -36.771
flat angles C4'-P-C4' energy: -30.852
flat angles P-C4'-P energy: -22.868
tors. eta vs tors. theta energy: -37.805
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: 2
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -463.605222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.605222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.942432 (E_RNA)
where:
Base-Base interactions energy: -324.572
where: short stacking energy: -128.126
Base-Backbone interact. energy: -0.943
local terms energy: -138.428346
where:
bonds (distance) C4'-P energy: -23.864
bonds (distance) P-C4' energy: -29.082
flat angles C4'-P-C4' energy: -28.322
flat angles P-C4'-P energy: -19.307
tors. eta vs tors. theta energy: -37.853
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: 7
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -464.413724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.413724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.066288 (E_RNA)
where:
Base-Base interactions energy: -330.404
where: short stacking energy: -123.060
Base-Backbone interact. energy: -0.235
local terms energy: -134.426500
where:
bonds (distance) C4'-P energy: -27.705
bonds (distance) P-C4' energy: -25.844
flat angles C4'-P-C4' energy: -27.053
flat angles P-C4'-P energy: -20.327
tors. eta vs tors. theta energy: -33.498
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: 3
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -422.229111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.229111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.469774 (E_RNA)
where:
Base-Base interactions energy: -287.312
where: short stacking energy: -103.013
Base-Backbone interact. energy: -0.357
local terms energy: -134.800912
where:
bonds (distance) C4'-P energy: -32.158
bonds (distance) P-C4' energy: -26.319
flat angles C4'-P-C4' energy: -27.491
flat angles P-C4'-P energy: -18.131
tors. eta vs tors. theta energy: -30.702
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: 9
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -428.792603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.792603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.045512 (E_RNA)
where:
Base-Base interactions energy: -307.636
where: short stacking energy: -114.849
Base-Backbone interact. energy: -1.476
local terms energy: -119.933606
where:
bonds (distance) C4'-P energy: -23.476
bonds (distance) P-C4' energy: -20.989
flat angles C4'-P-C4' energy: -27.547
flat angles P-C4'-P energy: -20.685
tors. eta vs tors. theta energy: -27.237
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: 1, replica: 6
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -551.196927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.196927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.702801 (E_RNA)
where:
Base-Base interactions energy: -371.484
where: short stacking energy: -144.650
Base-Backbone interact. energy: -0.780
local terms energy: -179.438669
where:
bonds (distance) C4'-P energy: -36.967
bonds (distance) P-C4' energy: -34.586
flat angles C4'-P-C4' energy: -38.721
flat angles P-C4'-P energy: -25.637
tors. eta vs tors. theta energy: -43.528
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -532.036186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.036186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.142102 (E_RNA)
where:
Base-Base interactions energy: -367.891
where: short stacking energy: -149.129
Base-Backbone interact. energy: -1.264
local terms energy: -162.986544
where:
bonds (distance) C4'-P energy: -30.852
bonds (distance) P-C4' energy: -32.224
flat angles C4'-P-C4' energy: -33.780
flat angles P-C4'-P energy: -25.542
tors. eta vs tors. theta energy: -40.588
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: 3, replica: 5
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -529.975843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.975843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.050240 (E_RNA)
where:
Base-Base interactions energy: -365.235
where: short stacking energy: -139.475
Base-Backbone interact. energy: -0.449
local terms energy: -165.367222
where:
bonds (distance) C4'-P energy: -34.583
bonds (distance) P-C4' energy: -31.366
flat angles C4'-P-C4' energy: -32.129
flat angles P-C4'-P energy: -28.072
tors. eta vs tors. theta energy: -39.217
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: 8
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -512.504386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.504386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.963305 (E_RNA)
where:
Base-Base interactions energy: -354.938
where: short stacking energy: -150.582
Base-Backbone interact. energy: -1.364
local terms energy: -156.662068
where:
bonds (distance) C4'-P energy: -30.231
bonds (distance) P-C4' energy: -28.593
flat angles C4'-P-C4' energy: -32.823
flat angles P-C4'-P energy: -17.710
tors. eta vs tors. theta energy: -47.304
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: 1
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -509.314767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.314767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.638232 (E_RNA)
where:
Base-Base interactions energy: -356.302
where: short stacking energy: -136.612
Base-Backbone interact. energy: -0.684
local terms energy: -153.651664
where:
bonds (distance) C4'-P energy: -27.184
bonds (distance) P-C4' energy: -33.913
flat angles C4'-P-C4' energy: -36.813
flat angles P-C4'-P energy: -19.236
tors. eta vs tors. theta energy: -36.505
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: 4
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -475.612575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.612575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.475695 (E_RNA)
where:
Base-Base interactions energy: -327.710
where: short stacking energy: -147.367
Base-Backbone interact. energy: -0.901
local terms energy: -154.864990
where:
bonds (distance) C4'-P energy: -33.913
bonds (distance) P-C4' energy: -29.424
flat angles C4'-P-C4' energy: -24.916
flat angles P-C4'-P energy: -23.226
tors. eta vs tors. theta energy: -43.386
Dist. restrs. and SS energy: 7.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -469.534618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.534618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.574626 (E_RNA)
where:
Base-Base interactions energy: -328.165
where: short stacking energy: -132.985
Base-Backbone interact. energy: -1.332
local terms energy: -140.077809
where:
bonds (distance) C4'-P energy: -28.840
bonds (distance) P-C4' energy: -19.855
flat angles C4'-P-C4' energy: -32.803
flat angles P-C4'-P energy: -25.826
tors. eta vs tors. theta energy: -32.754
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: 2
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -440.144901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.144901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.561150 (E_RNA)
where:
Base-Base interactions energy: -306.244
where: short stacking energy: -123.604
Base-Backbone interact. energy: -0.115
local terms energy: -134.201713
where:
bonds (distance) C4'-P energy: -31.966
bonds (distance) P-C4' energy: -27.119
flat angles C4'-P-C4' energy: -30.072
flat angles P-C4'-P energy: -8.630
tors. eta vs tors. theta energy: -36.414
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -420.094531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.094531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.000410 (E_RNA)
where:
Base-Base interactions energy: -286.131
where: short stacking energy: -105.249
Base-Backbone interact. energy: 0.140
local terms energy: -135.009874
where:
bonds (distance) C4'-P energy: -29.213
bonds (distance) P-C4' energy: -28.393
flat angles C4'-P-C4' energy: -31.374
flat angles P-C4'-P energy: -18.927
tors. eta vs tors. theta energy: -27.102
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: 9
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -421.595361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.595361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.229963 (E_RNA)
where:
Base-Base interactions energy: -305.201
where: short stacking energy: -116.033
Base-Backbone interact. energy: -0.825
local terms energy: -116.203615
where:
bonds (distance) C4'-P energy: -22.696
bonds (distance) P-C4' energy: -26.930
flat angles C4'-P-C4' energy: -27.096
flat angles P-C4'-P energy: -12.961
tors. eta vs tors. theta energy: -26.520
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: 1, replica: 6
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -539.686636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.686636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.149538 (E_RNA)
where:
Base-Base interactions energy: -367.719
where: short stacking energy: -152.219
Base-Backbone interact. energy: -1.571
local terms energy: -170.859109
where:
bonds (distance) C4'-P energy: -30.301
bonds (distance) P-C4' energy: -33.291
flat angles C4'-P-C4' energy: -40.517
flat angles P-C4'-P energy: -25.520
tors. eta vs tors. theta energy: -41.231
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: 10
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -524.834749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.834749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.896316 (E_RNA)
where:
Base-Base interactions energy: -375.777
where: short stacking energy: -149.234
Base-Backbone interact. energy: 6.701
local terms energy: -155.820213
where:
bonds (distance) C4'-P energy: -31.122
bonds (distance) P-C4' energy: -33.214
flat angles C4'-P-C4' energy: -31.894
flat angles P-C4'-P energy: -13.495
tors. eta vs tors. theta energy: -46.095
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -533.221472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.221472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.883710 (E_RNA)
where:
Base-Base interactions energy: -378.372
where: short stacking energy: -142.975
Base-Backbone interact. energy: -1.298
local terms energy: -154.213782
where:
bonds (distance) C4'-P energy: -26.749
bonds (distance) P-C4' energy: -32.488
flat angles C4'-P-C4' energy: -37.684
flat angles P-C4'-P energy: -14.347
tors. eta vs tors. theta energy: -42.945
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: 8
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -496.053491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.053491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.417245 (E_RNA)
where:
Base-Base interactions energy: -348.160
where: short stacking energy: -136.599
Base-Backbone interact. energy: 2.111
local terms energy: -150.367769
where:
bonds (distance) C4'-P energy: -27.338
bonds (distance) P-C4' energy: -31.150
flat angles C4'-P-C4' energy: -35.847
flat angles P-C4'-P energy: -20.251
tors. eta vs tors. theta energy: -35.781
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: 1
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -476.703538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.703538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.514796 (E_RNA)
where:
Base-Base interactions energy: -329.471
where: short stacking energy: -134.720
Base-Backbone interact. energy: -0.536
local terms energy: -150.507503
where:
bonds (distance) C4'-P energy: -30.621
bonds (distance) P-C4' energy: -31.367
flat angles C4'-P-C4' energy: -36.226
flat angles P-C4'-P energy: -17.705
tors. eta vs tors. theta energy: -34.589
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: 6, replica: 7
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -478.531993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.531993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.886748 (E_RNA)
where:
Base-Base interactions energy: -338.006
where: short stacking energy: -136.283
Base-Backbone interact. energy: 0.426
local terms energy: -141.307413
where:
bonds (distance) C4'-P energy: -29.682
bonds (distance) P-C4' energy: -24.584
flat angles C4'-P-C4' energy: -34.419
flat angles P-C4'-P energy: -18.492
tors. eta vs tors. theta energy: -34.130
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: 4
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -484.182948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.182948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.097764 (E_RNA)
where:
Base-Base interactions energy: -338.426
where: short stacking energy: -139.712
Base-Backbone interact. energy: -0.444
local terms energy: -150.227392
where:
bonds (distance) C4'-P energy: -24.908
bonds (distance) P-C4' energy: -35.742
flat angles C4'-P-C4' energy: -30.674
flat angles P-C4'-P energy: -17.746
tors. eta vs tors. theta energy: -41.157
Dist. restrs. and SS energy: 4.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -452.494585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.494585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.782653 (E_RNA)
where:
Base-Base interactions energy: -324.495
where: short stacking energy: -126.486
Base-Backbone interact. energy: 1.227
local terms energy: -129.514834
where:
bonds (distance) C4'-P energy: -22.506
bonds (distance) P-C4' energy: -28.911
flat angles C4'-P-C4' energy: -29.085
flat angles P-C4'-P energy: -19.429
tors. eta vs tors. theta energy: -29.584
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -417.107923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.107923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.175536 (E_RNA)
where:
Base-Base interactions energy: -276.452
where: short stacking energy: -104.864
Base-Backbone interact. energy: -0.672
local terms energy: -140.051212
where:
bonds (distance) C4'-P energy: -28.034
bonds (distance) P-C4' energy: -28.739
flat angles C4'-P-C4' energy: -32.340
flat angles P-C4'-P energy: -22.550
tors. eta vs tors. theta energy: -28.388
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: 10, replica: 9
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -433.681896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.681896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.992178 (E_RNA)
where:
Base-Base interactions energy: -288.647
where: short stacking energy: -106.110
Base-Backbone interact. energy: -1.638
local terms energy: -143.706919
where:
bonds (distance) C4'-P energy: -34.122
bonds (distance) P-C4' energy: -34.565
flat angles C4'-P-C4' energy: -27.339
flat angles P-C4'-P energy: -15.359
tors. eta vs tors. theta energy: -32.322
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: 1, replica: 10
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -543.343800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.343800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.799043 (E_RNA)
where:
Base-Base interactions energy: -367.327
where: short stacking energy: -144.342
Base-Backbone interact. energy: -0.339
local terms energy: -176.133156
where:
bonds (distance) C4'-P energy: -33.496
bonds (distance) P-C4' energy: -38.774
flat angles C4'-P-C4' energy: -37.259
flat angles P-C4'-P energy: -22.282
tors. eta vs tors. theta energy: -44.323
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: 2, replica: 6
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -530.867617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.867617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.310708 (E_RNA)
where:
Base-Base interactions energy: -361.063
where: short stacking energy: -151.582
Base-Backbone interact. energy: -1.207
local terms energy: -169.041518
where:
bonds (distance) C4'-P energy: -31.313
bonds (distance) P-C4' energy: -33.322
flat angles C4'-P-C4' energy: -36.314
flat angles P-C4'-P energy: -24.378
tors. eta vs tors. theta energy: -43.715
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: 5
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -533.185971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.185971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.587189 (E_RNA)
where:
Base-Base interactions energy: -360.767
where: short stacking energy: -145.911
Base-Backbone interact. energy: 0.480
local terms energy: -173.300397
where:
bonds (distance) C4'-P energy: -36.913
bonds (distance) P-C4' energy: -26.450
flat angles C4'-P-C4' energy: -39.773
flat angles P-C4'-P energy: -25.067
tors. eta vs tors. theta energy: -45.096
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: 8
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -515.734509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.734509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.170724 (E_RNA)
where:
Base-Base interactions energy: -353.844
where: short stacking energy: -141.129
Base-Backbone interact. energy: -1.255
local terms energy: -161.071306
where:
bonds (distance) C4'-P energy: -32.583
bonds (distance) P-C4' energy: -36.152
flat angles C4'-P-C4' energy: -37.517
flat angles P-C4'-P energy: -17.694
tors. eta vs tors. theta energy: -37.126
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: 1
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -489.578592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.578592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.516505 (E_RNA)
where:
Base-Base interactions energy: -335.845
where: short stacking energy: -131.811
Base-Backbone interact. energy: -0.575
local terms energy: -154.096196
where:
bonds (distance) C4'-P energy: -31.909
bonds (distance) P-C4' energy: -33.983
flat angles C4'-P-C4' energy: -30.083
flat angles P-C4'-P energy: -23.093
tors. eta vs tors. theta energy: -35.029
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -481.661381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.661381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.151242 (E_RNA)
where:
Base-Base interactions energy: -341.951
where: short stacking energy: -136.071
Base-Backbone interact. energy: -1.387
local terms energy: -138.812698
where:
bonds (distance) C4'-P energy: -24.933
bonds (distance) P-C4' energy: -26.148
flat angles C4'-P-C4' energy: -33.050
flat angles P-C4'-P energy: -18.888
tors. eta vs tors. theta energy: -35.792
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: 4
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -439.591062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.591062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.650126 (E_RNA)
where:
Base-Base interactions energy: -305.064
where: short stacking energy: -123.097
Base-Backbone interact. energy: -1.216
local terms energy: -144.370922
where:
bonds (distance) C4'-P energy: -32.123
bonds (distance) P-C4' energy: -28.647
flat angles C4'-P-C4' energy: -37.927
flat angles P-C4'-P energy: -12.761
tors. eta vs tors. theta energy: -32.914
Dist. restrs. and SS energy: 11.059 (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: 2
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -452.771596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.771596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.216068 (E_RNA)
where:
Base-Base interactions energy: -327.380
where: short stacking energy: -120.897
Base-Backbone interact. energy: -0.425
local terms energy: -125.410891
where:
bonds (distance) C4'-P energy: -23.136
bonds (distance) P-C4' energy: -23.014
flat angles C4'-P-C4' energy: -31.237
flat angles P-C4'-P energy: -19.336
tors. eta vs tors. theta energy: -28.688
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: 9
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -432.152667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.152667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.657444 (E_RNA)
where:
Base-Base interactions energy: -301.620
where: short stacking energy: -119.062
Base-Backbone interact. energy: -0.526
local terms energy: -130.511243
where:
bonds (distance) C4'-P energy: -20.593
bonds (distance) P-C4' energy: -21.998
flat angles C4'-P-C4' energy: -32.430
flat angles P-C4'-P energy: -20.517
tors. eta vs tors. theta energy: -34.974
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -427.565931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.565931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.143665 (E_RNA)
where:
Base-Base interactions energy: -292.322
where: short stacking energy: -112.150
Base-Backbone interact. energy: -0.241
local terms energy: -135.580695
where:
bonds (distance) C4'-P energy: -27.117
bonds (distance) P-C4' energy: -23.143
flat angles C4'-P-C4' energy: -32.236
flat angles P-C4'-P energy: -23.526
tors. eta vs tors. theta energy: -29.559
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: 1, replica: 10
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -546.107737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.107737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.377346 (E_RNA)
where:
Base-Base interactions energy: -369.889
where: short stacking energy: -164.317
Base-Backbone interact. energy: -1.058
local terms energy: -175.429747
where:
bonds (distance) C4'-P energy: -29.222
bonds (distance) P-C4' energy: -33.989
flat angles C4'-P-C4' energy: -41.342
flat angles P-C4'-P energy: -29.972
tors. eta vs tors. theta energy: -40.905
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: 53
Temperature: 0.950000
Total energy: -532.989117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.989117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.376290 (E_RNA)
where:
Base-Base interactions energy: -366.112
where: short stacking energy: -162.721
Base-Backbone interact. energy: -1.017
local terms energy: -166.247292
where:
bonds (distance) C4'-P energy: -31.043
bonds (distance) P-C4' energy: -31.988
flat angles C4'-P-C4' energy: -36.213
flat angles P-C4'-P energy: -21.725
tors. eta vs tors. theta energy: -45.278
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: 3, replica: 6
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -527.596437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.596437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.840262 (E_RNA)
where:
Base-Base interactions energy: -371.635
where: short stacking energy: -152.074
Base-Backbone interact. energy: 1.506
local terms energy: -157.711636
where:
bonds (distance) C4'-P energy: -27.951
bonds (distance) P-C4' energy: -35.784
flat angles C4'-P-C4' energy: -36.242
flat angles P-C4'-P energy: -13.497
tors. eta vs tors. theta energy: -44.238
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: 53
Temperature: 1.050000
Total energy: -506.426711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.426711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.005737 (E_RNA)
where:
Base-Base interactions energy: -350.850
where: short stacking energy: -139.964
Base-Backbone interact. energy: -0.877
local terms energy: -155.278944
where:
bonds (distance) C4'-P energy: -25.649
bonds (distance) P-C4' energy: -34.654
flat angles C4'-P-C4' energy: -33.194
flat angles P-C4'-P energy: -27.094
tors. eta vs tors. theta energy: -34.688
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -468.421193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.421193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.477363 (E_RNA)
where:
Base-Base interactions energy: -333.477
where: short stacking energy: -127.964
Base-Backbone interact. energy: -1.614
local terms energy: -135.386378
where:
bonds (distance) C4'-P energy: -16.872
bonds (distance) P-C4' energy: -28.242
flat angles C4'-P-C4' energy: -34.749
flat angles P-C4'-P energy: -29.075
tors. eta vs tors. theta energy: -26.448
Dist. restrs. and SS energy: 2.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -454.596822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.596822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.440036 (E_RNA)
where:
Base-Base interactions energy: -305.165
where: short stacking energy: -115.182
Base-Backbone interact. energy: -2.109
local terms energy: -154.165913
where:
bonds (distance) C4'-P energy: -32.904
bonds (distance) P-C4' energy: -31.511
flat angles C4'-P-C4' energy: -35.587
flat angles P-C4'-P energy: -20.893
tors. eta vs tors. theta energy: -33.270
Dist. restrs. and SS energy: 6.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -472.441507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.441507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.829699 (E_RNA)
where:
Base-Base interactions energy: -324.144
where: short stacking energy: -138.944
Base-Backbone interact. energy: -0.134
local terms energy: -148.551638
where:
bonds (distance) C4'-P energy: -31.150
bonds (distance) P-C4' energy: -32.086
flat angles C4'-P-C4' energy: -30.737
flat angles P-C4'-P energy: -20.433
tors. eta vs tors. theta energy: -34.145
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: 9
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -434.537590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.537590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.137587 (E_RNA)
where:
Base-Base interactions energy: -298.011
where: short stacking energy: -113.201
Base-Backbone interact. energy: -0.158
local terms energy: -136.968912
where:
bonds (distance) C4'-P energy: -27.097
bonds (distance) P-C4' energy: -27.175
flat angles C4'-P-C4' energy: -27.367
flat angles P-C4'-P energy: -24.060
tors. eta vs tors. theta energy: -31.270
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: 9, replica: 2
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -450.935630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.935630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.555481 (E_RNA)
where:
Base-Base interactions energy: -327.898
where: short stacking energy: -121.032
Base-Backbone interact. energy: -1.635
local terms energy: -122.022396
where:
bonds (distance) C4'-P energy: -29.072
bonds (distance) P-C4' energy: -23.397
flat angles C4'-P-C4' energy: -25.785
flat angles P-C4'-P energy: -16.180
tors. eta vs tors. theta energy: -27.588
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -423.526528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.526528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.023811 (E_RNA)
where:
Base-Base interactions energy: -294.714
where: short stacking energy: -120.286
Base-Backbone interact. energy: 0.226
local terms energy: -129.536124
where:
bonds (distance) C4'-P energy: -22.842
bonds (distance) P-C4' energy: -28.861
flat angles C4'-P-C4' energy: -31.613
flat angles P-C4'-P energy: -18.706
tors. eta vs tors. theta energy: -27.514
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -542.702723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.702723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.237947 (E_RNA)
where:
Base-Base interactions energy: -371.090
where: short stacking energy: -157.944
Base-Backbone interact. energy: -0.375
local terms energy: -171.772904
where:
bonds (distance) C4'-P energy: -38.188
bonds (distance) P-C4' energy: -29.045
flat angles C4'-P-C4' energy: -37.092
flat angles P-C4'-P energy: -18.476
tors. eta vs tors. theta energy: -48.972
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: 2, replica: 10
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -535.439799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.439799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.953829 (E_RNA)
where:
Base-Base interactions energy: -378.817
where: short stacking energy: -167.618
Base-Backbone interact. energy: -0.331
local terms energy: -156.806110
where:
bonds (distance) C4'-P energy: -26.965
bonds (distance) P-C4' energy: -28.570
flat angles C4'-P-C4' energy: -34.278
flat angles P-C4'-P energy: -23.928
tors. eta vs tors. theta energy: -43.066
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: 3, replica: 8
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -506.850448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.850448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.027189 (E_RNA)
where:
Base-Base interactions energy: -359.484
where: short stacking energy: -150.306
Base-Backbone interact. energy: -0.450
local terms energy: -147.092866
where:
bonds (distance) C4'-P energy: -30.335
bonds (distance) P-C4' energy: -27.203
flat angles C4'-P-C4' energy: -36.155
flat angles P-C4'-P energy: -20.802
tors. eta vs tors. theta energy: -32.597
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: 4, replica: 6
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -521.259645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.259645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.681185 (E_RNA)
where:
Base-Base interactions energy: -355.392
where: short stacking energy: -140.413
Base-Backbone interact. energy: -0.379
local terms energy: -165.910918
where:
bonds (distance) C4'-P energy: -31.382
bonds (distance) P-C4' energy: -34.418
flat angles C4'-P-C4' energy: -29.528
flat angles P-C4'-P energy: -24.373
tors. eta vs tors. theta energy: -46.211
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: 4
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -457.720245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.720245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.043763 (E_RNA)
where:
Base-Base interactions energy: -316.482
where: short stacking energy: -131.882
Base-Backbone interact. energy: -1.037
local terms energy: -149.525320
where:
bonds (distance) C4'-P energy: -23.061
bonds (distance) P-C4' energy: -35.567
flat angles C4'-P-C4' energy: -34.105
flat angles P-C4'-P energy: -22.863
tors. eta vs tors. theta energy: -33.929
Dist. restrs. and SS energy: 9.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -478.691421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.691421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.561050 (E_RNA)
where:
Base-Base interactions energy: -348.972
where: short stacking energy: -134.752
Base-Backbone interact. energy: 2.709
local terms energy: -136.298040
where:
bonds (distance) C4'-P energy: -25.546
bonds (distance) P-C4' energy: -23.126
flat angles C4'-P-C4' energy: -35.557
flat angles P-C4'-P energy: -18.134
tors. eta vs tors. theta energy: -33.936
Dist. restrs. and SS energy: 3.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -463.277134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.277134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.753146 (E_RNA)
where:
Base-Base interactions energy: -319.576
where: short stacking energy: -127.049
Base-Backbone interact. energy: 6.073
local terms energy: -150.249921
where:
bonds (distance) C4'-P energy: -34.707
bonds (distance) P-C4' energy: -32.557
flat angles C4'-P-C4' energy: -31.765
flat angles P-C4'-P energy: -14.776
tors. eta vs tors. theta energy: -36.445
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -454.154394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.154394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.793167 (E_RNA)
where:
Base-Base interactions energy: -316.442
where: short stacking energy: -124.675
Base-Backbone interact. energy: 0.094
local terms energy: -138.446027
where:
bonds (distance) C4'-P energy: -32.987
bonds (distance) P-C4' energy: -29.897
flat angles C4'-P-C4' energy: -24.346
flat angles P-C4'-P energy: -22.220
tors. eta vs tors. theta energy: -28.996
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: 3
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -439.580082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.580082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.842605 (E_RNA)
where:
Base-Base interactions energy: -297.643
where: short stacking energy: -109.594
Base-Backbone interact. energy: -0.992
local terms energy: -141.207941
where:
bonds (distance) C4'-P energy: -35.009
bonds (distance) P-C4' energy: -30.200
flat angles C4'-P-C4' energy: -25.787
flat angles P-C4'-P energy: -17.030
tors. eta vs tors. theta energy: -33.181
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: 10, replica: 2
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -429.519503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.519503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.834160 (E_RNA)
where:
Base-Base interactions energy: -301.838
where: short stacking energy: -105.933
Base-Backbone interact. energy: -0.149
local terms energy: -127.847402
where:
bonds (distance) C4'-P energy: -25.355
bonds (distance) P-C4' energy: -28.952
flat angles C4'-P-C4' energy: -28.612
flat angles P-C4'-P energy: -16.527
tors. eta vs tors. theta energy: -28.401
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: 5
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -549.058614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.058614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.790952 (E_RNA)
where:
Base-Base interactions energy: -368.093
where: short stacking energy: -164.123
Base-Backbone interact. energy: -0.443
local terms energy: -181.255369
where:
bonds (distance) C4'-P energy: -35.096
bonds (distance) P-C4' energy: -33.462
flat angles C4'-P-C4' energy: -36.007
flat angles P-C4'-P energy: -26.875
tors. eta vs tors. theta energy: -49.816
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: 2, replica: 10
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -529.571300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.571300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.627766 (E_RNA)
where:
Base-Base interactions energy: -365.675
where: short stacking energy: -141.022
Base-Backbone interact. energy: -0.789
local terms energy: -163.162906
where:
bonds (distance) C4'-P energy: -30.604
bonds (distance) P-C4' energy: -36.468
flat angles C4'-P-C4' energy: -32.451
flat angles P-C4'-P energy: -23.710
tors. eta vs tors. theta energy: -39.930
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: 3, replica: 8
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -506.215038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.215038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.277318 (E_RNA)
where:
Base-Base interactions energy: -358.366
where: short stacking energy: -151.329
Base-Backbone interact. energy: 0.583
local terms energy: -148.494616
where:
bonds (distance) C4'-P energy: -27.488
bonds (distance) P-C4' energy: -30.122
flat angles C4'-P-C4' energy: -33.589
flat angles P-C4'-P energy: -20.966
tors. eta vs tors. theta energy: -36.330
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: 4, replica: 6
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -517.753407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.753407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.843700 (E_RNA)
where:
Base-Base interactions energy: -353.221
where: short stacking energy: -143.492
Base-Backbone interact. energy: -0.715
local terms energy: -163.907965
where:
bonds (distance) C4'-P energy: -34.452
bonds (distance) P-C4' energy: -36.861
flat angles C4'-P-C4' energy: -31.716
flat angles P-C4'-P energy: -23.819
tors. eta vs tors. theta energy: -37.059
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: 5, replica: 4
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -485.049181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.049181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.283209 (E_RNA)
where:
Base-Base interactions energy: -340.024
where: short stacking energy: -135.995
Base-Backbone interact. energy: -0.328
local terms energy: -149.930951
where:
bonds (distance) C4'-P energy: -31.101
bonds (distance) P-C4' energy: -30.787
flat angles C4'-P-C4' energy: -30.762
flat angles P-C4'-P energy: -19.863
tors. eta vs tors. theta energy: -37.418
Dist. restrs. and SS energy: 5.234 (S_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: -469.472014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.472014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.198883 (E_RNA)
where:
Base-Base interactions energy: -335.282
where: short stacking energy: -127.610
Base-Backbone interact. energy: 4.398
local terms energy: -142.314384
where:
bonds (distance) C4'-P energy: -30.981
bonds (distance) P-C4' energy: -34.682
flat angles C4'-P-C4' energy: -30.829
flat angles P-C4'-P energy: -15.113
tors. eta vs tors. theta energy: -30.709
Dist. restrs. and SS energy: 3.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -477.366683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.366683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.502280 (E_RNA)
where:
Base-Base interactions energy: -334.208
where: short stacking energy: -126.207
Base-Backbone interact. energy: -0.057
local terms energy: -143.236752
where:
bonds (distance) C4'-P energy: -28.228
bonds (distance) P-C4' energy: -26.513
flat angles C4'-P-C4' energy: -24.030
flat angles P-C4'-P energy: -23.613
tors. eta vs tors. theta energy: -40.853
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: 3
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -459.771470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.771470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.904478 (E_RNA)
where:
Base-Base interactions energy: -318.486
where: short stacking energy: -130.729
Base-Backbone interact. energy: -0.835
local terms energy: -141.583390
where:
bonds (distance) C4'-P energy: -31.931
bonds (distance) P-C4' energy: -30.141
flat angles C4'-P-C4' energy: -30.819
flat angles P-C4'-P energy: -18.327
tors. eta vs tors. theta energy: -30.367
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: 9, replica: 9
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -426.993802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.993802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.419532 (E_RNA)
where:
Base-Base interactions energy: -296.473
where: short stacking energy: -117.949
Base-Backbone interact. energy: -0.694
local terms energy: -130.252636
where:
bonds (distance) C4'-P energy: -26.713
bonds (distance) P-C4' energy: -24.990
flat angles C4'-P-C4' energy: -29.609
flat angles P-C4'-P energy: -19.557
tors. eta vs tors. theta energy: -29.385
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: 2
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -436.590687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.590687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.183449 (E_RNA)
where:
Base-Base interactions energy: -297.791
where: short stacking energy: -125.049
Base-Backbone interact. energy: -0.479
local terms energy: -138.913352
where:
bonds (distance) C4'-P energy: -27.798
bonds (distance) P-C4' energy: -27.482
flat angles C4'-P-C4' energy: -33.483
flat angles P-C4'-P energy: -16.138
tors. eta vs tors. theta energy: -34.013
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -544.031955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.031955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.177260 (E_RNA)
where:
Base-Base interactions energy: -371.509
where: short stacking energy: -158.711
Base-Backbone interact. energy: -2.053
local terms energy: -170.614981
where:
bonds (distance) C4'-P energy: -35.880
bonds (distance) P-C4' energy: -26.246
flat angles C4'-P-C4' energy: -35.951
flat angles P-C4'-P energy: -26.040
tors. eta vs tors. theta energy: -46.498
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: 2, replica: 5
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -528.885829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.885829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.175321 (E_RNA)
where:
Base-Base interactions energy: -359.637
where: short stacking energy: -149.746
Base-Backbone interact. energy: -0.600
local terms energy: -168.938695
where:
bonds (distance) C4'-P energy: -27.296
bonds (distance) P-C4' energy: -39.381
flat angles C4'-P-C4' energy: -37.397
flat angles P-C4'-P energy: -20.496
tors. eta vs tors. theta energy: -44.368
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: 6
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -532.607510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.607510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.921250 (E_RNA)
where:
Base-Base interactions energy: -375.587
where: short stacking energy: -157.385
Base-Backbone interact. energy: -0.476
local terms energy: -156.858169
where:
bonds (distance) C4'-P energy: -30.770
bonds (distance) P-C4' energy: -29.128
flat angles C4'-P-C4' energy: -37.597
flat angles P-C4'-P energy: -17.298
tors. eta vs tors. theta energy: -42.065
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: 8
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -504.443550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.443550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.466912 (E_RNA)
where:
Base-Base interactions energy: -353.001
where: short stacking energy: -140.133
Base-Backbone interact. energy: -1.209
local terms energy: -150.256329
where:
bonds (distance) C4'-P energy: -28.476
bonds (distance) P-C4' energy: -31.708
flat angles C4'-P-C4' energy: -34.786
flat angles P-C4'-P energy: -20.097
tors. eta vs tors. theta energy: -35.189
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -489.348948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.348948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.318986 (E_RNA)
where:
Base-Base interactions energy: -330.970
where: short stacking energy: -135.218
Base-Backbone interact. energy: -0.234
local terms energy: -163.114812
where:
bonds (distance) C4'-P energy: -30.656
bonds (distance) P-C4' energy: -34.693
flat angles C4'-P-C4' energy: -36.364
flat angles P-C4'-P energy: -27.333
tors. eta vs tors. theta energy: -34.069
Dist. restrs. and SS energy: 4.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -465.850617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.850617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.686329 (E_RNA)
where:
Base-Base interactions energy: -321.072
where: short stacking energy: -134.410
Base-Backbone interact. energy: -1.375
local terms energy: -144.239975
where:
bonds (distance) C4'-P energy: -26.386
bonds (distance) P-C4' energy: -31.349
flat angles C4'-P-C4' energy: -30.768
flat angles P-C4'-P energy: -21.923
tors. eta vs tors. theta energy: -33.814
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: 56
Temperature: 1.200000
Total energy: -443.336136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.336136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.775310 (E_RNA)
where:
Base-Base interactions energy: -307.871
where: short stacking energy: -115.879
Base-Backbone interact. energy: -0.397
local terms energy: -135.506453
where:
bonds (distance) C4'-P energy: -25.435
bonds (distance) P-C4' energy: -30.695
flat angles C4'-P-C4' energy: -32.073
flat angles P-C4'-P energy: -19.622
tors. eta vs tors. theta energy: -27.682
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: 7
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -458.518187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.518187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.156458 (E_RNA)
where:
Base-Base interactions energy: -314.180
where: short stacking energy: -115.050
Base-Backbone interact. energy: -0.486
local terms energy: -144.490667
where:
bonds (distance) C4'-P energy: -27.455
bonds (distance) P-C4' energy: -32.940
flat angles C4'-P-C4' energy: -31.246
flat angles P-C4'-P energy: -21.872
tors. eta vs tors. theta energy: -30.978
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -429.018628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.018628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.343398 (E_RNA)
where:
Base-Base interactions energy: -300.106
where: short stacking energy: -119.460
Base-Backbone interact. energy: -0.064
local terms energy: -129.174231
where:
bonds (distance) C4'-P energy: -29.245
bonds (distance) P-C4' energy: -21.525
flat angles C4'-P-C4' energy: -24.001
flat angles P-C4'-P energy: -19.806
tors. eta vs tors. theta energy: -34.597
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: 10, replica: 2
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -433.519122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.519122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.665852 (E_RNA)
where:
Base-Base interactions energy: -301.080
where: short stacking energy: -102.970
Base-Backbone interact. energy: -0.836
local terms energy: -131.749189
where:
bonds (distance) C4'-P energy: -31.407
bonds (distance) P-C4' energy: -26.980
flat angles C4'-P-C4' energy: -22.619
flat angles P-C4'-P energy: -26.687
tors. eta vs tors. theta energy: -24.056
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: 1, replica: 10
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -548.093169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.093169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.181194 (E_RNA)
where:
Base-Base interactions energy: -377.636
where: short stacking energy: -157.700
Base-Backbone interact. energy: 4.762
local terms energy: -175.306845
where:
bonds (distance) C4'-P energy: -28.543
bonds (distance) P-C4' energy: -39.434
flat angles C4'-P-C4' energy: -38.821
flat angles P-C4'-P energy: -21.624
tors. eta vs tors. theta energy: -46.884
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: 2, replica: 6
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -543.445310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.445310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.213011 (E_RNA)
where:
Base-Base interactions energy: -376.937
where: short stacking energy: -153.739
Base-Backbone interact. energy: -0.918
local terms energy: -166.358597
where:
bonds (distance) C4'-P energy: -27.292
bonds (distance) P-C4' energy: -32.435
flat angles C4'-P-C4' energy: -36.234
flat angles P-C4'-P energy: -27.541
tors. eta vs tors. theta energy: -42.857
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: 5
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -525.508796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.508796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.463388 (E_RNA)
where:
Base-Base interactions energy: -359.263
where: short stacking energy: -150.307
Base-Backbone interact. energy: 0.407
local terms energy: -168.606776
where:
bonds (distance) C4'-P energy: -36.174
bonds (distance) P-C4' energy: -35.004
flat angles C4'-P-C4' energy: -34.665
flat angles P-C4'-P energy: -16.515
tors. eta vs tors. theta energy: -46.248
Dist. restrs. and SS energy: 1.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -502.210556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.210556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.202091 (E_RNA)
where:
Base-Base interactions energy: -344.926
where: short stacking energy: -137.241
Base-Backbone interact. energy: -0.683
local terms energy: -161.592688
where:
bonds (distance) C4'-P energy: -30.883
bonds (distance) P-C4' energy: -36.388
flat angles C4'-P-C4' energy: -31.973
flat angles P-C4'-P energy: -23.994
tors. eta vs tors. theta energy: -38.355
Dist. restrs. and SS energy: 4.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -500.437224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.437224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.807233 (E_RNA)
where:
Base-Base interactions energy: -337.616
where: short stacking energy: -131.838
Base-Backbone interact. energy: -0.311
local terms energy: -162.879865
where:
bonds (distance) C4'-P energy: -34.815
bonds (distance) P-C4' energy: -32.844
flat angles C4'-P-C4' energy: -33.151
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -40.085
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -469.350162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.350162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.443843 (E_RNA)
where:
Base-Base interactions energy: -314.022
where: short stacking energy: -123.742
Base-Backbone interact. energy: -0.136
local terms energy: -155.285522
where:
bonds (distance) C4'-P energy: -29.517
bonds (distance) P-C4' energy: -29.693
flat angles C4'-P-C4' energy: -36.632
flat angles P-C4'-P energy: -20.138
tors. eta vs tors. theta energy: -39.306
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: 7, replica: 1
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -468.079532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.079532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.726875 (E_RNA)
where:
Base-Base interactions energy: -322.304
where: short stacking energy: -140.485
Base-Backbone interact. energy: -0.412
local terms energy: -146.010342
where:
bonds (distance) C4'-P energy: -31.718
bonds (distance) P-C4' energy: -28.049
flat angles C4'-P-C4' energy: -29.158
flat angles P-C4'-P energy: -19.190
tors. eta vs tors. theta energy: -37.896
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: 8, replica: 9
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -449.051562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.051562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.761519 (E_RNA)
where:
Base-Base interactions energy: -304.355
where: short stacking energy: -121.059
Base-Backbone interact. energy: 0.081
local terms energy: -145.487311
where:
bonds (distance) C4'-P energy: -30.278
bonds (distance) P-C4' energy: -32.983
flat angles C4'-P-C4' energy: -31.176
flat angles P-C4'-P energy: -20.890
tors. eta vs tors. theta energy: -30.161
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: 9, replica: 7
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -428.310051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.310051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.076076 (E_RNA)
where:
Base-Base interactions energy: -288.854
where: short stacking energy: -103.304
Base-Backbone interact. energy: -0.588
local terms energy: -139.634051
where:
bonds (distance) C4'-P energy: -26.333
bonds (distance) P-C4' energy: -35.013
flat angles C4'-P-C4' energy: -32.234
flat angles P-C4'-P energy: -20.856
tors. eta vs tors. theta energy: -25.197
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -433.008896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.008896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.314399 (E_RNA)
where:
Base-Base interactions energy: -315.220
where: short stacking energy: -118.861
Base-Backbone interact. energy: -1.861
local terms energy: -116.233795
where:
bonds (distance) C4'-P energy: -25.283
bonds (distance) P-C4' energy: -22.334
flat angles C4'-P-C4' energy: -26.949
flat angles P-C4'-P energy: -12.694
tors. eta vs tors. theta energy: -28.974
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: 6
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -547.877996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.877996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.126317 (E_RNA)
where:
Base-Base interactions energy: -376.683
where: short stacking energy: -155.130
Base-Backbone interact. energy: -0.312
local terms energy: -171.131366
where:
bonds (distance) C4'-P energy: -35.569
bonds (distance) P-C4' energy: -27.028
flat angles C4'-P-C4' energy: -37.436
flat angles P-C4'-P energy: -21.756
tors. eta vs tors. theta energy: -49.341
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -532.442114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.442114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.734108 (E_RNA)
where:
Base-Base interactions energy: -372.335
where: short stacking energy: -153.920
Base-Backbone interact. energy: -0.676
local terms energy: -159.723185
where:
bonds (distance) C4'-P energy: -27.740
bonds (distance) P-C4' energy: -34.393
flat angles C4'-P-C4' energy: -37.009
flat angles P-C4'-P energy: -18.812
tors. eta vs tors. theta energy: -41.768
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -523.119424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.119424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.303642 (E_RNA)
where:
Base-Base interactions energy: -379.404
where: short stacking energy: -149.423
Base-Backbone interact. energy: -0.320
local terms energy: -143.580553
where:
bonds (distance) C4'-P energy: -25.276
bonds (distance) P-C4' energy: -29.992
flat angles C4'-P-C4' energy: -31.834
flat angles P-C4'-P energy: -16.281
tors. eta vs tors. theta energy: -40.197
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: 4, replica: 4
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -495.230328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.230328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.702454 (E_RNA)
where:
Base-Base interactions energy: -347.530
where: short stacking energy: -135.812
Base-Backbone interact. energy: -0.425
local terms energy: -151.747112
where:
bonds (distance) C4'-P energy: -32.338
bonds (distance) P-C4' energy: -26.417
flat angles C4'-P-C4' energy: -31.524
flat angles P-C4'-P energy: -21.195
tors. eta vs tors. theta energy: -40.274
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: 5, replica: 3
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -477.297046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.297046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.811062 (E_RNA)
where:
Base-Base interactions energy: -323.098
where: short stacking energy: -135.170
Base-Backbone interact. energy: -0.345
local terms energy: -154.367962
where:
bonds (distance) C4'-P energy: -26.746
bonds (distance) P-C4' energy: -35.595
flat angles C4'-P-C4' energy: -33.641
flat angles P-C4'-P energy: -19.776
tors. eta vs tors. theta energy: -38.611
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -495.899092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.899092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.153117 (E_RNA)
where:
Base-Base interactions energy: -333.316
where: short stacking energy: -151.166
Base-Backbone interact. energy: -0.564
local terms energy: -162.273495
where:
bonds (distance) C4'-P energy: -32.326
bonds (distance) P-C4' energy: -30.319
flat angles C4'-P-C4' energy: -31.946
flat angles P-C4'-P energy: -20.626
tors. eta vs tors. theta energy: -47.056
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: 7, replica: 9
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -449.951177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.951177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.873687 (E_RNA)
where:
Base-Base interactions energy: -300.180
where: short stacking energy: -128.712
Base-Backbone interact. energy: 0.013
local terms energy: -152.707062
where:
bonds (distance) C4'-P energy: -34.319
bonds (distance) P-C4' energy: -31.280
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -21.049
tors. eta vs tors. theta energy: -34.568
Dist. restrs. and SS energy: 2.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -467.633051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.633051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.574588 (E_RNA)
where:
Base-Base interactions energy: -332.107
where: short stacking energy: -136.745
Base-Backbone interact. energy: -0.249
local terms energy: -137.218703
where:
bonds (distance) C4'-P energy: -29.807
bonds (distance) P-C4' energy: -23.801
flat angles C4'-P-C4' energy: -36.096
flat angles P-C4'-P energy: -17.777
tors. eta vs tors. theta energy: -29.737
Dist. restrs. and SS energy: 1.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -455.171500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.171500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.976412 (E_RNA)
where:
Base-Base interactions energy: -312.398
where: short stacking energy: -108.429
Base-Backbone interact. energy: -1.482
local terms energy: -142.095978
where:
bonds (distance) C4'-P energy: -23.811
bonds (distance) P-C4' energy: -32.527
flat angles C4'-P-C4' energy: -35.086
flat angles P-C4'-P energy: -22.107
tors. eta vs tors. theta energy: -28.565
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -428.002904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.002904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.548995 (E_RNA)
where:
Base-Base interactions energy: -300.594
where: short stacking energy: -130.015
Base-Backbone interact. energy: 0.060
local terms energy: -128.015414
where:
bonds (distance) C4'-P energy: -20.367
bonds (distance) P-C4' energy: -23.783
flat angles C4'-P-C4' energy: -34.934
flat angles P-C4'-P energy: -18.070
tors. eta vs tors. theta energy: -30.861
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: 1, replica: 6
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -545.111879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.111879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.678457 (E_RNA)
where:
Base-Base interactions energy: -372.540
where: short stacking energy: -147.391
Base-Backbone interact. energy: -0.837
local terms energy: -172.301471
where:
bonds (distance) C4'-P energy: -33.820
bonds (distance) P-C4' energy: -34.841
flat angles C4'-P-C4' energy: -38.617
flat angles P-C4'-P energy: -20.888
tors. eta vs tors. theta energy: -44.135
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: 10
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -536.795515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.795515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.029158 (E_RNA)
where:
Base-Base interactions energy: -371.255
where: short stacking energy: -162.760
Base-Backbone interact. energy: 1.183
local terms energy: -166.957022
where:
bonds (distance) C4'-P energy: -30.864
bonds (distance) P-C4' energy: -34.439
flat angles C4'-P-C4' energy: -38.138
flat angles P-C4'-P energy: -19.181
tors. eta vs tors. theta energy: -44.335
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: 5
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -531.921843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.921843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.383376 (E_RNA)
where:
Base-Base interactions energy: -368.153
where: short stacking energy: -153.172
Base-Backbone interact. energy: -1.431
local terms energy: -162.799741
where:
bonds (distance) C4'-P energy: -27.873
bonds (distance) P-C4' energy: -30.762
flat angles C4'-P-C4' energy: -36.436
flat angles P-C4'-P energy: -21.612
tors. eta vs tors. theta energy: -46.117
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: 4, replica: 3
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -493.505764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.505764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.608083 (E_RNA)
where:
Base-Base interactions energy: -345.344
where: short stacking energy: -140.313
Base-Backbone interact. energy: -0.563
local terms energy: -147.700532
where:
bonds (distance) C4'-P energy: -28.858
bonds (distance) P-C4' energy: -24.690
flat angles C4'-P-C4' energy: -37.691
flat angles P-C4'-P energy: -18.266
tors. eta vs tors. theta energy: -38.196
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: 5, replica: 4
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -486.020914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.020914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.450320 (E_RNA)
where:
Base-Base interactions energy: -342.478
where: short stacking energy: -147.840
Base-Backbone interact. energy: -0.576
local terms energy: -149.395731
where:
bonds (distance) C4'-P energy: -33.876
bonds (distance) P-C4' energy: -27.578
flat angles C4'-P-C4' energy: -27.714
flat angles P-C4'-P energy: -21.889
tors. eta vs tors. theta energy: -38.339
Dist. restrs. and SS energy: 6.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -464.956669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.956669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.211955 (E_RNA)
where:
Base-Base interactions energy: -321.166
where: short stacking energy: -133.337
Base-Backbone interact. energy: -1.232
local terms energy: -142.813872
where:
bonds (distance) C4'-P energy: -29.411
bonds (distance) P-C4' energy: -30.005
flat angles C4'-P-C4' energy: -28.485
flat angles P-C4'-P energy: -23.198
tors. eta vs tors. theta energy: -31.714
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: 8
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -476.214881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.214881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.407273 (E_RNA)
where:
Base-Base interactions energy: -327.663
where: short stacking energy: -132.020
Base-Backbone interact. energy: -0.404
local terms energy: -148.339597
where:
bonds (distance) C4'-P energy: -33.125
bonds (distance) P-C4' energy: -23.441
flat angles C4'-P-C4' energy: -35.613
flat angles P-C4'-P energy: -19.409
tors. eta vs tors. theta energy: -36.751
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: 1
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -462.780688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.780688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.348940 (E_RNA)
where:
Base-Base interactions energy: -322.653
where: short stacking energy: -138.039
Base-Backbone interact. energy: -0.483
local terms energy: -140.212751
where:
bonds (distance) C4'-P energy: -23.140
bonds (distance) P-C4' energy: -26.130
flat angles C4'-P-C4' energy: -28.894
flat angles P-C4'-P energy: -19.656
tors. eta vs tors. theta energy: -42.393
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: 2
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -449.458523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.458523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.408042 (E_RNA)
where:
Base-Base interactions energy: -313.484
where: short stacking energy: -126.786
Base-Backbone interact. energy: -0.513
local terms energy: -136.411382
where:
bonds (distance) C4'-P energy: -28.967
bonds (distance) P-C4' energy: -30.706
flat angles C4'-P-C4' energy: -30.564
flat angles P-C4'-P energy: -15.597
tors. eta vs tors. theta energy: -30.577
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -433.719378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.719378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.532542 (E_RNA)
where:
Base-Base interactions energy: -309.251
where: short stacking energy: -118.141
Base-Backbone interact. energy: -0.445
local terms energy: -124.837038
where:
bonds (distance) C4'-P energy: -14.972
bonds (distance) P-C4' energy: -32.540
flat angles C4'-P-C4' energy: -29.027
flat angles P-C4'-P energy: -12.980
tors. eta vs tors. theta energy: -35.317
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: 1, replica: 6
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -547.506718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.506718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.088456 (E_RNA)
where:
Base-Base interactions energy: -384.288
where: short stacking energy: -146.912
Base-Backbone interact. energy: -0.358
local terms energy: -163.442421
where:
bonds (distance) C4'-P energy: -37.540
bonds (distance) P-C4' energy: -22.796
flat angles C4'-P-C4' energy: -38.042
flat angles P-C4'-P energy: -22.821
tors. eta vs tors. theta energy: -42.244
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -527.659272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.659272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.853241 (E_RNA)
where:
Base-Base interactions energy: -352.778
where: short stacking energy: -143.637
Base-Backbone interact. energy: -1.146
local terms energy: -173.929158
where:
bonds (distance) C4'-P energy: -33.723
bonds (distance) P-C4' energy: -32.757
flat angles C4'-P-C4' energy: -37.340
flat angles P-C4'-P energy: -27.463
tors. eta vs tors. theta energy: -42.646
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -517.395174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.395174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.714384 (E_RNA)
where:
Base-Base interactions energy: -358.613
where: short stacking energy: -148.611
Base-Backbone interact. energy: 0.555
local terms energy: -159.656067
where:
bonds (distance) C4'-P energy: -32.982
bonds (distance) P-C4' energy: -29.784
flat angles C4'-P-C4' energy: -35.642
flat angles P-C4'-P energy: -19.486
tors. eta vs tors. theta energy: -41.762
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -507.866739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.866739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.926712 (E_RNA)
where:
Base-Base interactions energy: -357.791
where: short stacking energy: -152.479
Base-Backbone interact. energy: -1.829
local terms energy: -149.306806
where:
bonds (distance) C4'-P energy: -25.976
bonds (distance) P-C4' energy: -24.084
flat angles C4'-P-C4' energy: -34.223
flat angles P-C4'-P energy: -20.905
tors. eta vs tors. theta energy: -44.119
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: 5, replica: 9
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -509.596436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.596436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.699312 (E_RNA)
where:
Base-Base interactions energy: -349.113
where: short stacking energy: -141.406
Base-Backbone interact. energy: -0.314
local terms energy: -160.272553
where:
bonds (distance) C4'-P energy: -27.534
bonds (distance) P-C4' energy: -34.808
flat angles C4'-P-C4' energy: -34.354
flat angles P-C4'-P energy: -21.296
tors. eta vs tors. theta energy: -42.281
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: 6, replica: 4
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -458.564091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.564091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.902742 (E_RNA)
where:
Base-Base interactions energy: -325.596
where: short stacking energy: -122.435
Base-Backbone interact. energy: -0.320
local terms energy: -141.986993
where:
bonds (distance) C4'-P energy: -31.347
bonds (distance) P-C4' energy: -27.127
flat angles C4'-P-C4' energy: -38.065
flat angles P-C4'-P energy: -8.240
tors. eta vs tors. theta energy: -37.207
Dist. restrs. and SS energy: 9.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -470.239251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.239251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.364658 (E_RNA)
where:
Base-Base interactions energy: -329.194
where: short stacking energy: -132.678
Base-Backbone interact. energy: -1.129
local terms energy: -140.041632
where:
bonds (distance) C4'-P energy: -32.806
bonds (distance) P-C4' energy: -23.424
flat angles C4'-P-C4' energy: -25.699
flat angles P-C4'-P energy: -20.547
tors. eta vs tors. theta energy: -37.566
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: 8, replica: 8
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -438.186593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.186593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.781366 (E_RNA)
where:
Base-Base interactions energy: -311.800
where: short stacking energy: -131.921
Base-Backbone interact. energy: 0.107
local terms energy: -127.087780
where:
bonds (distance) C4'-P energy: -29.537
bonds (distance) P-C4' energy: -25.770
flat angles C4'-P-C4' energy: -28.794
flat angles P-C4'-P energy: -13.224
tors. eta vs tors. theta energy: -29.762
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: 9, replica: 7
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -449.676109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.676109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.085883 (E_RNA)
where:
Base-Base interactions energy: -302.376
where: short stacking energy: -110.731
Base-Backbone interact. energy: -0.918
local terms energy: -147.791658
where:
bonds (distance) C4'-P energy: -30.998
bonds (distance) P-C4' energy: -33.480
flat angles C4'-P-C4' energy: -31.376
flat angles P-C4'-P energy: -18.308
tors. eta vs tors. theta energy: -33.631
Dist. restrs. and SS energy: 1.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -420.966414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.966414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.560408 (E_RNA)
where:
Base-Base interactions energy: -292.922
where: short stacking energy: -115.174
Base-Backbone interact. energy: -1.916
local terms energy: -126.722269
where:
bonds (distance) C4'-P energy: -22.396
bonds (distance) P-C4' energy: -29.403
flat angles C4'-P-C4' energy: -29.511
flat angles P-C4'-P energy: -20.015
tors. eta vs tors. theta energy: -25.398
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: 1, replica: 6
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -538.153913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.153913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.021084 (E_RNA)
where:
Base-Base interactions energy: -371.797
where: short stacking energy: -158.718
Base-Backbone interact. energy: 0.377
local terms energy: -167.601609
where:
bonds (distance) C4'-P energy: -29.097
bonds (distance) P-C4' energy: -31.128
flat angles C4'-P-C4' energy: -36.453
flat angles P-C4'-P energy: -25.250
tors. eta vs tors. theta energy: -45.674
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: 2, replica: 10
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -525.307845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.307845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.514131 (E_RNA)
where:
Base-Base interactions energy: -371.304
where: short stacking energy: -145.107
Base-Backbone interact. energy: 0.103
local terms energy: -154.313309
where:
bonds (distance) C4'-P energy: -33.387
bonds (distance) P-C4' energy: -32.972
flat angles C4'-P-C4' energy: -29.530
flat angles P-C4'-P energy: -22.121
tors. eta vs tors. theta energy: -36.303
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -502.103259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.103259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.207121 (E_RNA)
where:
Base-Base interactions energy: -340.425
where: short stacking energy: -134.382
Base-Backbone interact. energy: -0.401
local terms energy: -161.381784
where:
bonds (distance) C4'-P energy: -37.071
bonds (distance) P-C4' energy: -31.228
flat angles C4'-P-C4' energy: -32.032
flat angles P-C4'-P energy: -23.882
tors. eta vs tors. theta energy: -37.168
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -523.088685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.088685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.558405 (E_RNA)
where:
Base-Base interactions energy: -356.684
where: short stacking energy: -155.257
Base-Backbone interact. energy: -1.173
local terms energy: -165.701104
where:
bonds (distance) C4'-P energy: -33.138
bonds (distance) P-C4' energy: -38.145
flat angles C4'-P-C4' energy: -34.828
flat angles P-C4'-P energy: -14.526
tors. eta vs tors. theta energy: -45.064
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: 5, replica: 9
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -475.124842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.124842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.340374 (E_RNA)
where:
Base-Base interactions energy: -330.823
where: short stacking energy: -130.670
Base-Backbone interact. energy: -0.500
local terms energy: -144.017557
where:
bonds (distance) C4'-P energy: -31.894
bonds (distance) P-C4' energy: -26.401
flat angles C4'-P-C4' energy: -36.508
flat angles P-C4'-P energy: -23.499
tors. eta vs tors. theta energy: -25.716
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -478.172974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.172974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.551740 (E_RNA)
where:
Base-Base interactions energy: -328.880
where: short stacking energy: -134.797
Base-Backbone interact. energy: -1.623
local terms energy: -148.047933
where:
bonds (distance) C4'-P energy: -32.169
bonds (distance) P-C4' energy: -29.893
flat angles C4'-P-C4' energy: -25.841
flat angles P-C4'-P energy: -20.012
tors. eta vs tors. theta energy: -40.132
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: 4
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -441.947525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.947525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.924792 (E_RNA)
where:
Base-Base interactions energy: -302.320
where: short stacking energy: -118.473
Base-Backbone interact. energy: -0.778
local terms energy: -146.826571
where:
bonds (distance) C4'-P energy: -28.331
bonds (distance) P-C4' energy: -33.036
flat angles C4'-P-C4' energy: -32.705
flat angles P-C4'-P energy: -22.073
tors. eta vs tors. theta energy: -30.682
Dist. restrs. and SS energy: 7.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -456.594402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.594402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.461819 (E_RNA)
where:
Base-Base interactions energy: -331.117
where: short stacking energy: -118.148
Base-Backbone interact. energy: 2.295
local terms energy: -128.639000
where:
bonds (distance) C4'-P energy: -27.369
bonds (distance) P-C4' energy: -31.342
flat angles C4'-P-C4' energy: -29.205
flat angles P-C4'-P energy: -10.021
tors. eta vs tors. theta energy: -30.702
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: 9, replica: 8
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -431.073246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.073246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.396588 (E_RNA)
where:
Base-Base interactions energy: -303.273
where: short stacking energy: -120.187
Base-Backbone interact. energy: -1.109
local terms energy: -127.014783
where:
bonds (distance) C4'-P energy: -22.421
bonds (distance) P-C4' energy: -29.748
flat angles C4'-P-C4' energy: -29.838
flat angles P-C4'-P energy: -18.729
tors. eta vs tors. theta energy: -26.279
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -425.421677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.421677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.817072 (E_RNA)
where:
Base-Base interactions energy: -306.333
where: short stacking energy: -118.842
Base-Backbone interact. energy: -2.275
local terms energy: -117.209320
where:
bonds (distance) C4'-P energy: -25.240
bonds (distance) P-C4' energy: -26.754
flat angles C4'-P-C4' energy: -20.177
flat angles P-C4'-P energy: -14.045
tors. eta vs tors. theta energy: -30.993
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: 10
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -553.908052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.908052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.106065 (E_RNA)
where:
Base-Base interactions energy: -390.371
where: short stacking energy: -163.189
Base-Backbone interact. energy: 5.326
local terms energy: -169.060933
where:
bonds (distance) C4'-P energy: -37.428
bonds (distance) P-C4' energy: -34.631
flat angles C4'-P-C4' energy: -37.134
flat angles P-C4'-P energy: -18.146
tors. eta vs tors. theta energy: -41.723
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: 6
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -538.493637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.493637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.009323 (E_RNA)
where:
Base-Base interactions energy: -374.077
where: short stacking energy: -163.098
Base-Backbone interact. energy: 0.195
local terms energy: -165.127342
where:
bonds (distance) C4'-P energy: -27.459
bonds (distance) P-C4' energy: -35.102
flat angles C4'-P-C4' energy: -35.194
flat angles P-C4'-P energy: -20.150
tors. eta vs tors. theta energy: -47.223
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -527.094319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.094319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.515139 (E_RNA)
where:
Base-Base interactions energy: -364.125
where: short stacking energy: -153.287
Base-Backbone interact. energy: -1.008
local terms energy: -162.381484
where:
bonds (distance) C4'-P energy: -27.587
bonds (distance) P-C4' energy: -34.278
flat angles C4'-P-C4' energy: -33.646
flat angles P-C4'-P energy: -22.272
tors. eta vs tors. theta energy: -44.599
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -486.655151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.655151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.845458 (E_RNA)
where:
Base-Base interactions energy: -344.654
where: short stacking energy: -142.721
Base-Backbone interact. energy: -1.445
local terms energy: -140.746649
where:
bonds (distance) C4'-P energy: -18.601
bonds (distance) P-C4' energy: -32.224
flat angles C4'-P-C4' energy: -33.800
flat angles P-C4'-P energy: -19.677
tors. eta vs tors. theta energy: -36.444
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: 9
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -505.271518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.271518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.549055 (E_RNA)
where:
Base-Base interactions energy: -347.780
where: short stacking energy: -143.856
Base-Backbone interact. energy: -1.160
local terms energy: -156.609179
where:
bonds (distance) C4'-P energy: -25.174
bonds (distance) P-C4' energy: -35.726
flat angles C4'-P-C4' energy: -32.423
flat angles P-C4'-P energy: -25.937
tors. eta vs tors. theta energy: -37.350
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: 1
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -481.924781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.924781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.486632 (E_RNA)
where:
Base-Base interactions energy: -341.262
where: short stacking energy: -133.945
Base-Backbone interact. energy: 2.787
local terms energy: -144.011171
where:
bonds (distance) C4'-P energy: -24.896
bonds (distance) P-C4' energy: -28.832
flat angles C4'-P-C4' energy: -33.838
flat angles P-C4'-P energy: -17.183
tors. eta vs tors. theta energy: -39.262
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: 4
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -437.608193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.608193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.327493 (E_RNA)
where:
Base-Base interactions energy: -307.048
where: short stacking energy: -118.299
Base-Backbone interact. energy: 1.238
local terms energy: -141.518225
where:
bonds (distance) C4'-P energy: -25.179
bonds (distance) P-C4' energy: -24.918
flat angles C4'-P-C4' energy: -33.772
flat angles P-C4'-P energy: -19.248
tors. eta vs tors. theta energy: -38.401
Dist. restrs. and SS energy: 9.719 (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: 7
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -449.690021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.690021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.603636 (E_RNA)
where:
Base-Base interactions energy: -323.206
where: short stacking energy: -120.728
Base-Backbone interact. energy: -0.965
local terms energy: -126.432824
where:
bonds (distance) C4'-P energy: -26.063
bonds (distance) P-C4' energy: -25.930
flat angles C4'-P-C4' energy: -30.814
flat angles P-C4'-P energy: -15.029
tors. eta vs tors. theta energy: -28.596
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: 9, replica: 2
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -441.126803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.126803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.799837 (E_RNA)
where:
Base-Base interactions energy: -300.406
where: short stacking energy: -124.142
Base-Backbone interact. energy: -0.689
local terms energy: -140.705010
where:
bonds (distance) C4'-P energy: -25.648
bonds (distance) P-C4' energy: -20.567
flat angles C4'-P-C4' energy: -36.668
flat angles P-C4'-P energy: -23.627
tors. eta vs tors. theta energy: -34.195
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: 8
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -417.635829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.635829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.752571 (E_RNA)
where:
Base-Base interactions energy: -277.268
where: short stacking energy: -104.354
Base-Backbone interact. energy: -1.052
local terms energy: -140.432484
where:
bonds (distance) C4'-P energy: -22.572
bonds (distance) P-C4' energy: -36.058
flat angles C4'-P-C4' energy: -31.849
flat angles P-C4'-P energy: -22.837
tors. eta vs tors. theta energy: -27.116
Dist. restrs. and SS energy: 1.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -548.326033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.326033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.953326 (E_RNA)
where:
Base-Base interactions energy: -375.195
where: short stacking energy: -158.372
Base-Backbone interact. energy: 0.129
local terms energy: -173.887093
where:
bonds (distance) C4'-P energy: -27.820
bonds (distance) P-C4' energy: -35.515
flat angles C4'-P-C4' energy: -39.343
flat angles P-C4'-P energy: -21.614
tors. eta vs tors. theta energy: -49.595
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: 2, replica: 6
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -548.969311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.969311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.647408 (E_RNA)
where:
Base-Base interactions energy: -377.236
where: short stacking energy: -158.748
Base-Backbone interact. energy: -0.750
local terms energy: -171.661740
where:
bonds (distance) C4'-P energy: -34.551
bonds (distance) P-C4' energy: -39.452
flat angles C4'-P-C4' energy: -35.959
flat angles P-C4'-P energy: -19.659
tors. eta vs tors. theta energy: -42.040
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: 5
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -515.865175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.865175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.636869 (E_RNA)
where:
Base-Base interactions energy: -358.162
where: short stacking energy: -160.985
Base-Backbone interact. energy: 0.558
local terms energy: -159.032554
where:
bonds (distance) C4'-P energy: -33.933
bonds (distance) P-C4' energy: -26.906
flat angles C4'-P-C4' energy: -32.249
flat angles P-C4'-P energy: -23.370
tors. eta vs tors. theta energy: -42.575
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: 4, replica: 3
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -493.439157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.439157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.626194 (E_RNA)
where:
Base-Base interactions energy: -340.433
where: short stacking energy: -134.455
Base-Backbone interact. energy: 0.121
local terms energy: -153.314291
where:
bonds (distance) C4'-P energy: -34.588
bonds (distance) P-C4' energy: -30.086
flat angles C4'-P-C4' energy: -30.942
flat angles P-C4'-P energy: -21.687
tors. eta vs tors. theta energy: -36.010
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -492.323801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.323801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.873380 (E_RNA)
where:
Base-Base interactions energy: -339.574
where: short stacking energy: -144.196
Base-Backbone interact. energy: -0.522
local terms energy: -152.777457
where:
bonds (distance) C4'-P energy: -32.476
bonds (distance) P-C4' energy: -28.622
flat angles C4'-P-C4' energy: -33.318
flat angles P-C4'-P energy: -16.930
tors. eta vs tors. theta energy: -41.432
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: 6, replica: 1
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -468.819935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.819935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.824246 (E_RNA)
where:
Base-Base interactions energy: -321.763
where: short stacking energy: -129.184
Base-Backbone interact. energy: -0.711
local terms energy: -146.349658
where:
bonds (distance) C4'-P energy: -31.309
bonds (distance) P-C4' energy: -29.218
flat angles C4'-P-C4' energy: -28.747
flat angles P-C4'-P energy: -17.699
tors. eta vs tors. theta energy: -39.377
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: 7, replica: 4
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -448.433101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.433101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.340890 (E_RNA)
where:
Base-Base interactions energy: -323.384
where: short stacking energy: -117.145
Base-Backbone interact. energy: -0.882
local terms energy: -131.074538
where:
bonds (distance) C4'-P energy: -27.790
bonds (distance) P-C4' energy: -22.386
flat angles C4'-P-C4' energy: -27.953
flat angles P-C4'-P energy: -26.584
tors. eta vs tors. theta energy: -26.361
Dist. restrs. and SS energy: 6.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -434.268227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.268227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.942023 (E_RNA)
where:
Base-Base interactions energy: -305.970
where: short stacking energy: -121.368
Base-Backbone interact. energy: 3.442
local terms energy: -132.414631
where:
bonds (distance) C4'-P energy: -24.738
bonds (distance) P-C4' energy: -25.242
flat angles C4'-P-C4' energy: -36.925
flat angles P-C4'-P energy: -20.618
tors. eta vs tors. theta energy: -24.893
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -435.095363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.095363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.449158 (E_RNA)
where:
Base-Base interactions energy: -309.552
where: short stacking energy: -119.375
Base-Backbone interact. energy: 1.133
local terms energy: -127.030871
where:
bonds (distance) C4'-P energy: -28.493
bonds (distance) P-C4' energy: -25.113
flat angles C4'-P-C4' energy: -29.814
flat angles P-C4'-P energy: -13.804
tors. eta vs tors. theta energy: -29.807
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: 8
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -410.347233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.347233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.627584 (E_RNA)
where:
Base-Base interactions energy: -284.241
where: short stacking energy: -110.230
Base-Backbone interact. energy: -0.653
local terms energy: -125.734289
where:
bonds (distance) C4'-P energy: -30.775
bonds (distance) P-C4' energy: -24.533
flat angles C4'-P-C4' energy: -22.787
flat angles P-C4'-P energy: -12.772
tors. eta vs tors. theta energy: -34.868
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: 1, replica: 6
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -555.946168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.946168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.591366 (E_RNA)
where:
Base-Base interactions energy: -377.297
where: short stacking energy: -162.140
Base-Backbone interact. energy: -1.955
local terms energy: -177.339456
where:
bonds (distance) C4'-P energy: -34.364
bonds (distance) P-C4' energy: -32.378
flat angles C4'-P-C4' energy: -35.828
flat angles P-C4'-P energy: -29.400
tors. eta vs tors. theta energy: -45.370
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: 10
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -541.078540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.078540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.520153 (E_RNA)
where:
Base-Base interactions energy: -370.781
where: short stacking energy: -160.529
Base-Backbone interact. energy: -1.599
local terms energy: -169.140697
where:
bonds (distance) C4'-P energy: -30.637
bonds (distance) P-C4' energy: -33.871
flat angles C4'-P-C4' energy: -36.342
flat angles P-C4'-P energy: -27.214
tors. eta vs tors. theta energy: -41.077
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: 5
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -522.515406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.515406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.540063 (E_RNA)
where:
Base-Base interactions energy: -372.244
where: short stacking energy: -148.219
Base-Backbone interact. energy: -0.504
local terms energy: -150.791830
where:
bonds (distance) C4'-P energy: -31.959
bonds (distance) P-C4' energy: -30.194
flat angles C4'-P-C4' energy: -32.607
flat angles P-C4'-P energy: -18.323
tors. eta vs tors. theta energy: -37.709
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -498.378067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.378067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.833717 (E_RNA)
where:
Base-Base interactions energy: -343.108
where: short stacking energy: -146.419
Base-Backbone interact. energy: -0.671
local terms energy: -155.055479
where:
bonds (distance) C4'-P energy: -29.955
bonds (distance) P-C4' energy: -26.280
flat angles C4'-P-C4' energy: -30.802
flat angles P-C4'-P energy: -29.501
tors. eta vs tors. theta energy: -38.517
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: 1
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -501.429971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.429971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.624535 (E_RNA)
where:
Base-Base interactions energy: -353.923
where: short stacking energy: -136.479
Base-Backbone interact. energy: -0.518
local terms energy: -147.183812
where:
bonds (distance) C4'-P energy: -27.530
bonds (distance) P-C4' energy: -33.108
flat angles C4'-P-C4' energy: -28.857
flat angles P-C4'-P energy: -20.605
tors. eta vs tors. theta energy: -37.084
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: 9
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -489.371120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.371120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.713305 (E_RNA)
where:
Base-Base interactions energy: -342.412
where: short stacking energy: -140.974
Base-Backbone interact. energy: -0.966
local terms energy: -146.335211
where:
bonds (distance) C4'-P energy: -27.856
bonds (distance) P-C4' energy: -24.557
flat angles C4'-P-C4' energy: -35.474
flat angles P-C4'-P energy: -17.588
tors. eta vs tors. theta energy: -40.861
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: 7
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -473.372445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.372445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.908159 (E_RNA)
where:
Base-Base interactions energy: -323.285
where: short stacking energy: -120.345
Base-Backbone interact. energy: -0.319
local terms energy: -152.304298
where:
bonds (distance) C4'-P energy: -38.631
bonds (distance) P-C4' energy: -28.477
flat angles C4'-P-C4' energy: -33.510
flat angles P-C4'-P energy: -19.083
tors. eta vs tors. theta energy: -32.604
Dist. restrs. and SS energy: 2.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -453.565519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.565519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.910913 (E_RNA)
where:
Base-Base interactions energy: -315.381
where: short stacking energy: -119.373
Base-Backbone interact. energy: 1.044
local terms energy: -145.573865
where:
bonds (distance) C4'-P energy: -31.593
bonds (distance) P-C4' energy: -25.141
flat angles C4'-P-C4' energy: -33.170
flat angles P-C4'-P energy: -25.661
tors. eta vs tors. theta energy: -30.008
Dist. restrs. and SS energy: 6.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -428.561886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.561886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.055706 (E_RNA)
where:
Base-Base interactions energy: -293.345
where: short stacking energy: -113.501
Base-Backbone interact. energy: -0.368
local terms energy: -135.342760
where:
bonds (distance) C4'-P energy: -30.576
bonds (distance) P-C4' energy: -35.166
flat angles C4'-P-C4' energy: -27.260
flat angles P-C4'-P energy: -13.758
tors. eta vs tors. theta energy: -28.582
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: 2
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -428.965059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.965059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.288281 (E_RNA)
where:
Base-Base interactions energy: -297.190
where: short stacking energy: -118.566
Base-Backbone interact. energy: -0.200
local terms energy: -131.898865
where:
bonds (distance) C4'-P energy: -25.333
bonds (distance) P-C4' energy: -30.518
flat angles C4'-P-C4' energy: -30.083
flat angles P-C4'-P energy: -13.723
tors. eta vs tors. theta energy: -32.241
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: 1, replica: 6
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -551.840145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.840145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.334644 (E_RNA)
where:
Base-Base interactions energy: -387.852
where: short stacking energy: -163.359
Base-Backbone interact. energy: 0.822
local terms energy: -165.304894
where:
bonds (distance) C4'-P energy: -23.773
bonds (distance) P-C4' energy: -36.120
flat angles C4'-P-C4' energy: -33.271
flat angles P-C4'-P energy: -27.003
tors. eta vs tors. theta energy: -45.137
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: 10
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -530.493002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.493002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.938262 (E_RNA)
where:
Base-Base interactions energy: -363.748
where: short stacking energy: -161.356
Base-Backbone interact. energy: 0.750
local terms energy: -167.940084
where:
bonds (distance) C4'-P energy: -27.615
bonds (distance) P-C4' energy: -31.050
flat angles C4'-P-C4' energy: -39.595
flat angles P-C4'-P energy: -25.726
tors. eta vs tors. theta energy: -43.954
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -518.659025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.659025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.253263 (E_RNA)
where:
Base-Base interactions energy: -364.762
where: short stacking energy: -137.705
Base-Backbone interact. energy: 0.729
local terms energy: -155.219484
where:
bonds (distance) C4'-P energy: -33.197
bonds (distance) P-C4' energy: -33.280
flat angles C4'-P-C4' energy: -31.879
flat angles P-C4'-P energy: -18.147
tors. eta vs tors. theta energy: -38.716
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: 1
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -510.315612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.315612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.131792 (E_RNA)
where:
Base-Base interactions energy: -348.586
where: short stacking energy: -144.923
Base-Backbone interact. energy: -0.868
local terms energy: -161.677932
where:
bonds (distance) C4'-P energy: -30.070
bonds (distance) P-C4' energy: -36.864
flat angles C4'-P-C4' energy: -33.464
flat angles P-C4'-P energy: -24.595
tors. eta vs tors. theta energy: -36.685
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: 5, replica: 3
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -494.163921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.163921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.667628 (E_RNA)
where:
Base-Base interactions energy: -340.169
where: short stacking energy: -136.255
Base-Backbone interact. energy: -1.545
local terms energy: -152.954242
where:
bonds (distance) C4'-P energy: -31.743
bonds (distance) P-C4' energy: -33.990
flat angles C4'-P-C4' energy: -34.683
flat angles P-C4'-P energy: -17.827
tors. eta vs tors. theta energy: -34.712
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: 7
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -458.064997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.064997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.429257 (E_RNA)
where:
Base-Base interactions energy: -318.204
where: short stacking energy: -119.380
Base-Backbone interact. energy: -0.260
local terms energy: -139.964670
where:
bonds (distance) C4'-P energy: -32.225
bonds (distance) P-C4' energy: -26.433
flat angles C4'-P-C4' energy: -34.346
flat angles P-C4'-P energy: -16.555
tors. eta vs tors. theta energy: -30.406
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: 7, replica: 9
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -484.362944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.362944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.079044 (E_RNA)
where:
Base-Base interactions energy: -337.046
where: short stacking energy: -136.701
Base-Backbone interact. energy: -0.584
local terms energy: -147.449102
where:
bonds (distance) C4'-P energy: -36.043
bonds (distance) P-C4' energy: -26.511
flat angles C4'-P-C4' energy: -30.611
flat angles P-C4'-P energy: -15.920
tors. eta vs tors. theta energy: -38.365
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -459.160882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.160882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.486820 (E_RNA)
where:
Base-Base interactions energy: -319.645
where: short stacking energy: -130.754
Base-Backbone interact. energy: -1.062
local terms energy: -147.779873
where:
bonds (distance) C4'-P energy: -28.378
bonds (distance) P-C4' energy: -33.024
flat angles C4'-P-C4' energy: -31.641
flat angles P-C4'-P energy: -19.385
tors. eta vs tors. theta energy: -35.352
Dist. restrs. and SS energy: 9.326 (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: 65
Temperature: 1.300000
Total energy: -414.419842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.419842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.153236 (E_RNA)
where:
Base-Base interactions energy: -300.378
where: short stacking energy: -117.850
Base-Backbone interact. energy: -0.577
local terms energy: -114.198400
where:
bonds (distance) C4'-P energy: -24.822
bonds (distance) P-C4' energy: -28.125
flat angles C4'-P-C4' energy: -28.154
flat angles P-C4'-P energy: -10.371
tors. eta vs tors. theta energy: -22.727
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: 2
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -444.629352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.629352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.170535 (E_RNA)
where:
Base-Base interactions energy: -303.292
where: short stacking energy: -119.779
Base-Backbone interact. energy: 2.942
local terms energy: -144.820146
where:
bonds (distance) C4'-P energy: -23.706
bonds (distance) P-C4' energy: -27.931
flat angles C4'-P-C4' energy: -33.530
flat angles P-C4'-P energy: -25.026
tors. eta vs tors. theta energy: -34.628
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -548.833975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.833975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.234141 (E_RNA)
where:
Base-Base interactions energy: -377.159
where: short stacking energy: -164.144
Base-Backbone interact. energy: 0.243
local terms energy: -172.317607
where:
bonds (distance) C4'-P energy: -37.704
bonds (distance) P-C4' energy: -27.501
flat angles C4'-P-C4' energy: -35.327
flat angles P-C4'-P energy: -25.941
tors. eta vs tors. theta energy: -45.844
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -544.320120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.320120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.538165 (E_RNA)
where:
Base-Base interactions energy: -383.057
where: short stacking energy: -159.098
Base-Backbone interact. energy: 1.551
local terms energy: -163.032095
where:
bonds (distance) C4'-P energy: -34.923
bonds (distance) P-C4' energy: -28.704
flat angles C4'-P-C4' energy: -35.018
flat angles P-C4'-P energy: -23.156
tors. eta vs tors. theta energy: -41.232
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: 1
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -519.670569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.670569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.141690 (E_RNA)
where:
Base-Base interactions energy: -363.720
where: short stacking energy: -144.833
Base-Backbone interact. energy: -0.181
local terms energy: -156.240860
where:
bonds (distance) C4'-P energy: -27.794
bonds (distance) P-C4' energy: -28.018
flat angles C4'-P-C4' energy: -36.422
flat angles P-C4'-P energy: -24.568
tors. eta vs tors. theta energy: -39.440
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: 4, replica: 5
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -515.918601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.918601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.336708 (E_RNA)
where:
Base-Base interactions energy: -351.317
where: short stacking energy: -137.503
Base-Backbone interact. energy: -3.573
local terms energy: -161.446941
where:
bonds (distance) C4'-P energy: -27.197
bonds (distance) P-C4' energy: -28.670
flat angles C4'-P-C4' energy: -39.100
flat angles P-C4'-P energy: -25.220
tors. eta vs tors. theta energy: -41.259
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: 7
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -490.790642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.790642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.517231 (E_RNA)
where:
Base-Base interactions energy: -335.711
where: short stacking energy: -142.403
Base-Backbone interact. energy: -0.879
local terms energy: -154.927544
where:
bonds (distance) C4'-P energy: -25.734
bonds (distance) P-C4' energy: -38.688
flat angles C4'-P-C4' energy: -32.531
flat angles P-C4'-P energy: -18.375
tors. eta vs tors. theta energy: -39.600
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: 6, replica: 3
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -469.457713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.457713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.654358 (E_RNA)
where:
Base-Base interactions energy: -320.869
where: short stacking energy: -128.657
Base-Backbone interact. energy: -0.516
local terms energy: -148.269510
where:
bonds (distance) C4'-P energy: -28.416
bonds (distance) P-C4' energy: -31.710
flat angles C4'-P-C4' energy: -32.705
flat angles P-C4'-P energy: -19.204
tors. eta vs tors. theta energy: -36.235
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: 7, replica: 4
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -460.428606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.428606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.036601 (E_RNA)
where:
Base-Base interactions energy: -323.785
where: short stacking energy: -119.072
Base-Backbone interact. energy: -1.871
local terms energy: -144.380687
where:
bonds (distance) C4'-P energy: -34.438
bonds (distance) P-C4' energy: -19.499
flat angles C4'-P-C4' energy: -36.864
flat angles P-C4'-P energy: -17.596
tors. eta vs tors. theta energy: -35.985
Dist. restrs. and SS energy: 9.608 (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: 9
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -474.785923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.785923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.546638 (E_RNA)
where:
Base-Base interactions energy: -327.262
where: short stacking energy: -136.430
Base-Backbone interact. energy: -1.356
local terms energy: -146.928094
where:
bonds (distance) C4'-P energy: -20.529
bonds (distance) P-C4' energy: -32.291
flat angles C4'-P-C4' energy: -34.904
flat angles P-C4'-P energy: -17.479
tors. eta vs tors. theta energy: -41.724
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: 2
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -452.677226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.677226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.050343 (E_RNA)
where:
Base-Base interactions energy: -313.821
where: short stacking energy: -117.905
Base-Backbone interact. energy: -0.840
local terms energy: -138.389176
where:
bonds (distance) C4'-P energy: -25.883
bonds (distance) P-C4' energy: -30.615
flat angles C4'-P-C4' energy: -28.460
flat angles P-C4'-P energy: -22.332
tors. eta vs tors. theta energy: -31.099
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: 10, replica: 8
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -417.509578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.509578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.816355 (E_RNA)
where:
Base-Base interactions energy: -294.497
where: short stacking energy: -116.092
Base-Backbone interact. energy: -0.377
local terms energy: -123.942356
where:
bonds (distance) C4'-P energy: -21.842
bonds (distance) P-C4' energy: -29.932
flat angles C4'-P-C4' energy: -26.653
flat angles P-C4'-P energy: -20.399
tors. eta vs tors. theta energy: -25.116
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -544.887253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.887253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.415177 (E_RNA)
where:
Base-Base interactions energy: -376.332
where: short stacking energy: -148.543
Base-Backbone interact. energy: -0.602
local terms energy: -168.480981
where:
bonds (distance) C4'-P energy: -31.029
bonds (distance) P-C4' energy: -35.876
flat angles C4'-P-C4' energy: -34.196
flat angles P-C4'-P energy: -22.543
tors. eta vs tors. theta energy: -44.838
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: 10
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -536.136459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.136459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.805791 (E_RNA)
where:
Base-Base interactions energy: -367.567
where: short stacking energy: -152.892
Base-Backbone interact. energy: -0.747
local terms energy: -168.492257
where:
bonds (distance) C4'-P energy: -27.479
bonds (distance) P-C4' energy: -35.311
flat angles C4'-P-C4' energy: -36.962
flat angles P-C4'-P energy: -20.756
tors. eta vs tors. theta energy: -47.984
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -523.438264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.438264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.402829 (E_RNA)
where:
Base-Base interactions energy: -353.874
where: short stacking energy: -142.032
Base-Backbone interact. energy: -0.452
local terms energy: -170.076890
where:
bonds (distance) C4'-P energy: -29.464
bonds (distance) P-C4' energy: -37.094
flat angles C4'-P-C4' energy: -35.529
flat angles P-C4'-P energy: -26.504
tors. eta vs tors. theta energy: -41.486
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -525.621891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.621891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.625959 (E_RNA)
where:
Base-Base interactions energy: -369.839
where: short stacking energy: -147.509
Base-Backbone interact. energy: -1.227
local terms energy: -155.559777
where:
bonds (distance) C4'-P energy: -35.158
bonds (distance) P-C4' energy: -23.686
flat angles C4'-P-C4' energy: -32.923
flat angles P-C4'-P energy: -22.387
tors. eta vs tors. theta energy: -41.407
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: 7
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -491.370291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.370291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.904155 (E_RNA)
where:
Base-Base interactions energy: -343.555
where: short stacking energy: -134.195
Base-Backbone interact. energy: 0.014
local terms energy: -148.362830
where:
bonds (distance) C4'-P energy: -31.977
bonds (distance) P-C4' energy: -23.535
flat angles C4'-P-C4' energy: -33.480
flat angles P-C4'-P energy: -24.487
tors. eta vs tors. theta energy: -34.884
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: 4
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -453.110415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.110415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.537111 (E_RNA)
where:
Base-Base interactions energy: -306.241
where: short stacking energy: -128.349
Base-Backbone interact. energy: -1.160
local terms energy: -156.135775
where:
bonds (distance) C4'-P energy: -31.277
bonds (distance) P-C4' energy: -28.025
flat angles C4'-P-C4' energy: -32.289
flat angles P-C4'-P energy: -25.159
tors. eta vs tors. theta energy: -39.387
Dist. restrs. and SS energy: 10.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -443.400644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.400644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.488828 (E_RNA)
where:
Base-Base interactions energy: -298.463
where: short stacking energy: -109.718
Base-Backbone interact. energy: 0.228
local terms energy: -145.253603
where:
bonds (distance) C4'-P energy: -32.088
bonds (distance) P-C4' energy: -35.539
flat angles C4'-P-C4' energy: -30.077
flat angles P-C4'-P energy: -15.859
tors. eta vs tors. theta energy: -31.691
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: 8, replica: 2
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -466.905906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.905906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.339447 (E_RNA)
where:
Base-Base interactions energy: -343.098
where: short stacking energy: -128.999
Base-Backbone interact. energy: 0.682
local terms energy: -124.923066
where:
bonds (distance) C4'-P energy: -23.765
bonds (distance) P-C4' energy: -33.545
flat angles C4'-P-C4' energy: -26.576
flat angles P-C4'-P energy: -6.766
tors. eta vs tors. theta energy: -34.271
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: 9
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -447.147480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.147480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.561282 (E_RNA)
where:
Base-Base interactions energy: -309.881
where: short stacking energy: -119.802
Base-Backbone interact. energy: -1.165
local terms energy: -136.515523
where:
bonds (distance) C4'-P energy: -31.154
bonds (distance) P-C4' energy: -23.422
flat angles C4'-P-C4' energy: -35.928
flat angles P-C4'-P energy: -18.031
tors. eta vs tors. theta energy: -27.980
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: 10, replica: 8
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -430.320037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.320037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.474174 (E_RNA)
where:
Base-Base interactions energy: -293.100
where: short stacking energy: -115.085
Base-Backbone interact. energy: -0.640
local terms energy: -136.733585
where:
bonds (distance) C4'-P energy: -29.148
bonds (distance) P-C4' energy: -29.771
flat angles C4'-P-C4' energy: -36.338
flat angles P-C4'-P energy: -11.929
tors. eta vs tors. theta energy: -29.549
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: 1, replica: 10
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -539.939398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.939398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.343190 (E_RNA)
where:
Base-Base interactions energy: -374.707
where: short stacking energy: -150.011
Base-Backbone interact. energy: -0.914
local terms energy: -164.722149
where:
bonds (distance) C4'-P energy: -31.311
bonds (distance) P-C4' energy: -30.773
flat angles C4'-P-C4' energy: -37.742
flat angles P-C4'-P energy: -25.252
tors. eta vs tors. theta energy: -39.644
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -539.015242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.015242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.682216 (E_RNA)
where:
Base-Base interactions energy: -372.656
where: short stacking energy: -155.617
Base-Backbone interact. energy: -0.274
local terms energy: -166.752175
where:
bonds (distance) C4'-P energy: -27.666
bonds (distance) P-C4' energy: -33.494
flat angles C4'-P-C4' energy: -37.457
flat angles P-C4'-P energy: -27.924
tors. eta vs tors. theta energy: -40.212
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -529.178136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.178136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.509255 (E_RNA)
where:
Base-Base interactions energy: -367.733
where: short stacking energy: -148.206
Base-Backbone interact. energy: -1.579
local terms energy: -160.197351
where:
bonds (distance) C4'-P energy: -33.634
bonds (distance) P-C4' energy: -32.610
flat angles C4'-P-C4' energy: -37.589
flat angles P-C4'-P energy: -18.524
tors. eta vs tors. theta energy: -37.840
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: 1
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -513.373537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.373537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.050909 (E_RNA)
where:
Base-Base interactions energy: -357.123
where: short stacking energy: -139.859
Base-Backbone interact. energy: 0.403
local terms energy: -157.331087
where:
bonds (distance) C4'-P energy: -27.926
bonds (distance) P-C4' energy: -32.762
flat angles C4'-P-C4' energy: -33.436
flat angles P-C4'-P energy: -21.630
tors. eta vs tors. theta energy: -41.577
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: 5, replica: 7
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -504.676806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.676806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.751218 (E_RNA)
where:
Base-Base interactions energy: -348.377
where: short stacking energy: -146.374
Base-Backbone interact. energy: -0.573
local terms energy: -155.800910
where:
bonds (distance) C4'-P energy: -27.553
bonds (distance) P-C4' energy: -32.087
flat angles C4'-P-C4' energy: -29.955
flat angles P-C4'-P energy: -24.514
tors. eta vs tors. theta energy: -41.693
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: 4
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -469.874580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.874580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.097166 (E_RNA)
where:
Base-Base interactions energy: -327.807
where: short stacking energy: -131.707
Base-Backbone interact. energy: -0.581
local terms energy: -147.708543
where:
bonds (distance) C4'-P energy: -27.312
bonds (distance) P-C4' energy: -31.204
flat angles C4'-P-C4' energy: -30.714
flat angles P-C4'-P energy: -21.430
tors. eta vs tors. theta energy: -37.049
Dist. restrs. and SS energy: 6.223 (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: 68
Temperature: 1.200000
Total energy: -467.760614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.760614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.010051 (E_RNA)
where:
Base-Base interactions energy: -327.276
where: short stacking energy: -144.023
Base-Backbone interact. energy: -0.912
local terms energy: -139.822579
where:
bonds (distance) C4'-P energy: -21.942
bonds (distance) P-C4' energy: -30.913
flat angles C4'-P-C4' energy: -30.294
flat angles P-C4'-P energy: -21.419
tors. eta vs tors. theta energy: -35.254
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: 3
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -434.492792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.492792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.231112 (E_RNA)
where:
Base-Base interactions energy: -304.523
where: short stacking energy: -112.219
Base-Backbone interact. energy: -0.237
local terms energy: -130.470820
where:
bonds (distance) C4'-P energy: -23.283
bonds (distance) P-C4' energy: -30.545
flat angles C4'-P-C4' energy: -30.605
flat angles P-C4'-P energy: -11.681
tors. eta vs tors. theta energy: -34.356
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -444.032875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.032875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.211331 (E_RNA)
where:
Base-Base interactions energy: -309.637
where: short stacking energy: -116.387
Base-Backbone interact. energy: 0.621
local terms energy: -135.195051
where:
bonds (distance) C4'-P energy: -31.671
bonds (distance) P-C4' energy: -25.200
flat angles C4'-P-C4' energy: -30.831
flat angles P-C4'-P energy: -16.717
tors. eta vs tors. theta energy: -30.776
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: 9
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -440.901040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.901040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.811904 (E_RNA)
where:
Base-Base interactions energy: -304.675
where: short stacking energy: -124.575
Base-Backbone interact. energy: -1.355
local terms energy: -135.782060
where:
bonds (distance) C4'-P energy: -25.759
bonds (distance) P-C4' energy: -33.386
flat angles C4'-P-C4' energy: -22.696
flat angles P-C4'-P energy: -19.591
tors. eta vs tors. theta energy: -34.349
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: 10
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -547.842656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.842656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.074319 (E_RNA)
where:
Base-Base interactions energy: -374.124
where: short stacking energy: -158.156
Base-Backbone interact. energy: -0.796
local terms energy: -173.154150
where:
bonds (distance) C4'-P energy: -31.121
bonds (distance) P-C4' energy: -29.568
flat angles C4'-P-C4' energy: -41.594
flat angles P-C4'-P energy: -22.346
tors. eta vs tors. theta energy: -48.525
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: 6
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -538.142899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.142899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.490887 (E_RNA)
where:
Base-Base interactions energy: -362.076
where: short stacking energy: -145.983
Base-Backbone interact. energy: 2.499
local terms energy: -178.913406
where:
bonds (distance) C4'-P energy: -36.524
bonds (distance) P-C4' energy: -37.110
flat angles C4'-P-C4' energy: -36.459
flat angles P-C4'-P energy: -23.643
tors. eta vs tors. theta energy: -45.177
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -521.292901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.292901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.539881 (E_RNA)
where:
Base-Base interactions energy: -363.964
where: short stacking energy: -136.116
Base-Backbone interact. energy: 0.774
local terms energy: -159.350187
where:
bonds (distance) C4'-P energy: -33.187
bonds (distance) P-C4' energy: -33.205
flat angles C4'-P-C4' energy: -34.829
flat angles P-C4'-P energy: -19.857
tors. eta vs tors. theta energy: -38.272
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: 4, replica: 1
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -519.839378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.839378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.991748 (E_RNA)
where:
Base-Base interactions energy: -349.792
where: short stacking energy: -133.824
Base-Backbone interact. energy: -1.179
local terms energy: -169.020972
where:
bonds (distance) C4'-P energy: -30.626
bonds (distance) P-C4' energy: -37.048
flat angles C4'-P-C4' energy: -35.835
flat angles P-C4'-P energy: -23.438
tors. eta vs tors. theta energy: -42.074
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: 5, replica: 7
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -493.104389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.104389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.084066 (E_RNA)
where:
Base-Base interactions energy: -341.658
where: short stacking energy: -135.889
Base-Backbone interact. energy: 0.555
local terms energy: -153.981137
where:
bonds (distance) C4'-P energy: -32.020
bonds (distance) P-C4' energy: -33.680
flat angles C4'-P-C4' energy: -31.935
flat angles P-C4'-P energy: -8.236
tors. eta vs tors. theta energy: -48.110
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: 6, replica: 4
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -453.755588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.755588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.000470 (E_RNA)
where:
Base-Base interactions energy: -315.879
where: short stacking energy: -130.431
Base-Backbone interact. energy: 0.007
local terms energy: -148.127800
where:
bonds (distance) C4'-P energy: -32.780
bonds (distance) P-C4' energy: -28.878
flat angles C4'-P-C4' energy: -26.835
flat angles P-C4'-P energy: -21.421
tors. eta vs tors. theta energy: -38.214
Dist. restrs. and SS energy: 10.245 (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: 2
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -472.290549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.290549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.898526 (E_RNA)
where:
Base-Base interactions energy: -321.614
where: short stacking energy: -123.918
Base-Backbone interact. energy: -0.388
local terms energy: -150.895959
where:
bonds (distance) C4'-P energy: -23.423
bonds (distance) P-C4' energy: -31.330
flat angles C4'-P-C4' energy: -34.830
flat angles P-C4'-P energy: -22.184
tors. eta vs tors. theta energy: -39.129
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: 8
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -455.806770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.806770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.149441 (E_RNA)
where:
Base-Base interactions energy: -316.477
where: short stacking energy: -109.263
Base-Backbone interact. energy: 0.220
local terms energy: -139.892858
where:
bonds (distance) C4'-P energy: -26.017
bonds (distance) P-C4' energy: -27.214
flat angles C4'-P-C4' energy: -30.975
flat angles P-C4'-P energy: -22.506
tors. eta vs tors. theta energy: -33.182
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: 3
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -438.090156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.090156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.299608 (E_RNA)
where:
Base-Base interactions energy: -303.878
where: short stacking energy: -118.419
Base-Backbone interact. energy: -0.031
local terms energy: -134.391292
where:
bonds (distance) C4'-P energy: -33.410
bonds (distance) P-C4' energy: -23.889
flat angles C4'-P-C4' energy: -31.795
flat angles P-C4'-P energy: -13.418
tors. eta vs tors. theta energy: -31.879
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: 10, replica: 9
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -424.261703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.261703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.635124 (E_RNA)
where:
Base-Base interactions energy: -313.862
where: short stacking energy: -115.424
Base-Backbone interact. energy: 0.070
local terms energy: -110.843186
where:
bonds (distance) C4'-P energy: -25.429
bonds (distance) P-C4' energy: -16.260
flat angles C4'-P-C4' energy: -30.185
flat angles P-C4'-P energy: -18.610
tors. eta vs tors. theta energy: -20.359
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: 6
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -557.611503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.611503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.291776 (E_RNA)
where:
Base-Base interactions energy: -387.222
where: short stacking energy: -167.032
Base-Backbone interact. energy: -0.559
local terms energy: -170.510329
where:
bonds (distance) C4'-P energy: -32.684
bonds (distance) P-C4' energy: -31.245
flat angles C4'-P-C4' energy: -33.174
flat angles P-C4'-P energy: -23.255
tors. eta vs tors. theta energy: -50.153
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -533.229106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.229106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.301357 (E_RNA)
where:
Base-Base interactions energy: -367.164
where: short stacking energy: -158.544
Base-Backbone interact. energy: 0.650
local terms energy: -166.786899
where:
bonds (distance) C4'-P energy: -29.724
bonds (distance) P-C4' energy: -30.676
flat angles C4'-P-C4' energy: -39.303
flat angles P-C4'-P energy: -23.727
tors. eta vs tors. theta energy: -43.357
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: 3, replica: 5
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -527.388061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.388061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.575029 (E_RNA)
where:
Base-Base interactions energy: -377.066
where: short stacking energy: -157.661
Base-Backbone interact. energy: -0.461
local terms energy: -150.047774
where:
bonds (distance) C4'-P energy: -27.144
bonds (distance) P-C4' energy: -25.753
flat angles C4'-P-C4' energy: -35.459
flat angles P-C4'-P energy: -15.899
tors. eta vs tors. theta energy: -45.795
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: 4, replica: 1
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -522.314906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.314906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.372508 (E_RNA)
where:
Base-Base interactions energy: -364.560
where: short stacking energy: -152.269
Base-Backbone interact. energy: 0.557
local terms energy: -158.369384
where:
bonds (distance) C4'-P energy: -24.148
bonds (distance) P-C4' energy: -33.891
flat angles C4'-P-C4' energy: -37.728
flat angles P-C4'-P energy: -17.818
tors. eta vs tors. theta energy: -44.784
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: 5, replica: 4
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -486.658282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.658282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.054169 (E_RNA)
where:
Base-Base interactions energy: -334.402
where: short stacking energy: -128.217
Base-Backbone interact. energy: -0.794
local terms energy: -157.857780
where:
bonds (distance) C4'-P energy: -22.963
bonds (distance) P-C4' energy: -37.139
flat angles C4'-P-C4' energy: -37.889
flat angles P-C4'-P energy: -20.679
tors. eta vs tors. theta energy: -39.188
Dist. restrs. and SS energy: 6.396 (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: 7
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -490.895947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.895947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.021340 (E_RNA)
where:
Base-Base interactions energy: -341.452
where: short stacking energy: -135.043
Base-Backbone interact. energy: -0.546
local terms energy: -150.022922
where:
bonds (distance) C4'-P energy: -32.053
bonds (distance) P-C4' energy: -28.438
flat angles C4'-P-C4' energy: -29.446
flat angles P-C4'-P energy: -17.333
tors. eta vs tors. theta energy: -42.752
Dist. restrs. and SS energy: 1.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -464.039605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.039605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.998211 (E_RNA)
where:
Base-Base interactions energy: -322.483
where: short stacking energy: -119.493
Base-Backbone interact. energy: 0.270
local terms energy: -142.785319
where:
bonds (distance) C4'-P energy: -28.986
bonds (distance) P-C4' energy: -26.476
flat angles C4'-P-C4' energy: -34.059
flat angles P-C4'-P energy: -21.468
tors. eta vs tors. theta energy: -31.797
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: 2
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -452.249838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.249838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.802310 (E_RNA)
where:
Base-Base interactions energy: -304.343
where: short stacking energy: -113.470
Base-Backbone interact. energy: -0.494
local terms energy: -147.965189
where:
bonds (distance) C4'-P energy: -33.100
bonds (distance) P-C4' energy: -28.110
flat angles C4'-P-C4' energy: -31.984
flat angles P-C4'-P energy: -20.544
tors. eta vs tors. theta energy: -34.229
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: 9
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -440.523969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.523969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.986649 (E_RNA)
where:
Base-Base interactions energy: -315.728
where: short stacking energy: -123.296
Base-Backbone interact. energy: -0.826
local terms energy: -124.432602
where:
bonds (distance) C4'-P energy: -23.169
bonds (distance) P-C4' energy: -26.055
flat angles C4'-P-C4' energy: -25.283
flat angles P-C4'-P energy: -16.383
tors. eta vs tors. theta energy: -33.543
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -416.621627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.621627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.089780 (E_RNA)
where:
Base-Base interactions energy: -286.780
where: short stacking energy: -118.971
Base-Backbone interact. energy: -0.794
local terms energy: -129.515509
where:
bonds (distance) C4'-P energy: -27.632
bonds (distance) P-C4' energy: -28.482
flat angles C4'-P-C4' energy: -27.423
flat angles P-C4'-P energy: -19.378
tors. eta vs tors. theta energy: -26.600
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: 71
Temperature: 0.900000
Total energy: -547.063901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.063901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.867935 (E_RNA)
where:
Base-Base interactions energy: -366.575
where: short stacking energy: -154.655
Base-Backbone interact. energy: -1.243
local terms energy: -180.050079
where:
bonds (distance) C4'-P energy: -34.668
bonds (distance) P-C4' energy: -37.124
flat angles C4'-P-C4' energy: -41.021
flat angles P-C4'-P energy: -22.317
tors. eta vs tors. theta energy: -44.920
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: 2, replica: 5
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -521.015905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.015905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.608143 (E_RNA)
where:
Base-Base interactions energy: -353.322
where: short stacking energy: -142.937
Base-Backbone interact. energy: -1.251
local terms energy: -167.035475
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -35.622
flat angles C4'-P-C4' energy: -36.391
flat angles P-C4'-P energy: -22.034
tors. eta vs tors. theta energy: -43.807
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -523.610005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.610005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.871041 (E_RNA)
where:
Base-Base interactions energy: -351.396
where: short stacking energy: -148.640
Base-Backbone interact. energy: -0.795
local terms energy: -171.679973
where:
bonds (distance) C4'-P energy: -30.564
bonds (distance) P-C4' energy: -30.869
flat angles C4'-P-C4' energy: -33.405
flat angles P-C4'-P energy: -31.200
tors. eta vs tors. theta energy: -45.642
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: 71
Temperature: 1.050000
Total energy: -494.559852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.559852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.931607 (E_RNA)
where:
Base-Base interactions energy: -351.595
where: short stacking energy: -143.258
Base-Backbone interact. energy: 1.128
local terms energy: -149.464700
where:
bonds (distance) C4'-P energy: -26.336
bonds (distance) P-C4' energy: -26.520
flat angles C4'-P-C4' energy: -33.590
flat angles P-C4'-P energy: -26.131
tors. eta vs tors. theta energy: -36.887
Dist. restrs. and SS energy: 5.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -503.813544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.813544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.184169 (E_RNA)
where:
Base-Base interactions energy: -347.585
where: short stacking energy: -146.714
Base-Backbone interact. energy: 0.892
local terms energy: -157.491559
where:
bonds (distance) C4'-P energy: -28.316
bonds (distance) P-C4' energy: -23.256
flat angles C4'-P-C4' energy: -38.731
flat angles P-C4'-P energy: -24.736
tors. eta vs tors. theta energy: -42.453
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: 6, replica: 7
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -475.013185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.013185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.230049 (E_RNA)
where:
Base-Base interactions energy: -341.411
where: short stacking energy: -135.667
Base-Backbone interact. energy: 5.340
local terms energy: -140.158702
where:
bonds (distance) C4'-P energy: -34.107
bonds (distance) P-C4' energy: -21.575
flat angles C4'-P-C4' energy: -32.176
flat angles P-C4'-P energy: -13.513
tors. eta vs tors. theta energy: -38.787
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -456.530488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.530488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.808049 (E_RNA)
where:
Base-Base interactions energy: -316.128
where: short stacking energy: -120.945
Base-Backbone interact. energy: 0.458
local terms energy: -141.137600
where:
bonds (distance) C4'-P energy: -33.677
bonds (distance) P-C4' energy: -32.190
flat angles C4'-P-C4' energy: -26.981
flat angles P-C4'-P energy: -14.494
tors. eta vs tors. theta energy: -33.796
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: 9
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -446.906149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.906149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.519648 (E_RNA)
where:
Base-Base interactions energy: -301.819
where: short stacking energy: -117.551
Base-Backbone interact. energy: -0.195
local terms energy: -145.505567
where:
bonds (distance) C4'-P energy: -27.595
bonds (distance) P-C4' energy: -31.322
flat angles C4'-P-C4' energy: -35.564
flat angles P-C4'-P energy: -20.206
tors. eta vs tors. theta energy: -30.819
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: 2
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -448.868485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.868485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.758615 (E_RNA)
where:
Base-Base interactions energy: -319.935
where: short stacking energy: -121.782
Base-Backbone interact. energy: 1.465
local terms energy: -131.288668
where:
bonds (distance) C4'-P energy: -23.502
bonds (distance) P-C4' energy: -28.966
flat angles C4'-P-C4' energy: -24.462
flat angles P-C4'-P energy: -21.229
tors. eta vs tors. theta energy: -33.130
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -373.961133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.961133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.797139 (E_RNA)
where:
Base-Base interactions energy: -262.991
where: short stacking energy: -109.572
Base-Backbone interact. energy: -1.796
local terms energy: -115.009601
where:
bonds (distance) C4'-P energy: -26.294
bonds (distance) P-C4' energy: -30.920
flat angles C4'-P-C4' energy: -15.815
flat angles P-C4'-P energy: -15.180
tors. eta vs tors. theta energy: -26.801
Dist. restrs. and SS energy: 5.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -557.201779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.201779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.791835 (E_RNA)
where:
Base-Base interactions energy: -391.989
where: short stacking energy: -158.155
Base-Backbone interact. energy: -0.583
local terms energy: -165.219471
where:
bonds (distance) C4'-P energy: -29.535
bonds (distance) P-C4' energy: -30.026
flat angles C4'-P-C4' energy: -37.082
flat angles P-C4'-P energy: -22.421
tors. eta vs tors. theta energy: -46.156
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -533.510854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.510854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.811210 (E_RNA)
where:
Base-Base interactions energy: -368.837
where: short stacking energy: -157.075
Base-Backbone interact. energy: -0.056
local terms energy: -164.917890
where:
bonds (distance) C4'-P energy: -26.970
bonds (distance) P-C4' energy: -32.730
flat angles C4'-P-C4' energy: -35.093
flat angles P-C4'-P energy: -27.565
tors. eta vs tors. theta energy: -42.559
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -520.635727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.635727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.812888 (E_RNA)
where:
Base-Base interactions energy: -361.272
where: short stacking energy: -145.328
Base-Backbone interact. energy: -0.629
local terms energy: -158.912238
where:
bonds (distance) C4'-P energy: -34.110
bonds (distance) P-C4' energy: -31.526
flat angles C4'-P-C4' energy: -34.447
flat angles P-C4'-P energy: -19.310
tors. eta vs tors. theta energy: -39.520
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: 4, replica: 4
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -500.430090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.430090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.861009 (E_RNA)
where:
Base-Base interactions energy: -352.846
where: short stacking energy: -143.975
Base-Backbone interact. energy: -1.355
local terms energy: -151.659800
where:
bonds (distance) C4'-P energy: -31.701
bonds (distance) P-C4' energy: -20.176
flat angles C4'-P-C4' energy: -39.101
flat angles P-C4'-P energy: -15.543
tors. eta vs tors. theta energy: -45.139
Dist. restrs. and SS energy: 5.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -510.170407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.170407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.359283 (E_RNA)
where:
Base-Base interactions energy: -355.475
where: short stacking energy: -157.587
Base-Backbone interact. energy: -0.821
local terms energy: -154.063099
where:
bonds (distance) C4'-P energy: -28.514
bonds (distance) P-C4' energy: -28.007
flat angles C4'-P-C4' energy: -33.326
flat angles P-C4'-P energy: -22.155
tors. eta vs tors. theta energy: -42.062
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: 1
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -481.454643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.454643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.972663 (E_RNA)
where:
Base-Base interactions energy: -332.682
where: short stacking energy: -137.854
Base-Backbone interact. energy: -0.682
local terms energy: -148.607959
where:
bonds (distance) C4'-P energy: -21.875
bonds (distance) P-C4' energy: -34.639
flat angles C4'-P-C4' energy: -29.526
flat angles P-C4'-P energy: -17.450
tors. eta vs tors. theta energy: -45.117
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: 9
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -468.661070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.661070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.720797 (E_RNA)
where:
Base-Base interactions energy: -324.862
where: short stacking energy: -127.082
Base-Backbone interact. energy: -0.568
local terms energy: -143.290917
where:
bonds (distance) C4'-P energy: -28.309
bonds (distance) P-C4' energy: -33.224
flat angles C4'-P-C4' energy: -34.102
flat angles P-C4'-P energy: -14.889
tors. eta vs tors. theta energy: -32.766
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: 8, replica: 8
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -435.356597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.356597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.670682 (E_RNA)
where:
Base-Base interactions energy: -305.779
where: short stacking energy: -125.615
Base-Backbone interact. energy: -0.068
local terms energy: -129.822998
where:
bonds (distance) C4'-P energy: -29.098
bonds (distance) P-C4' energy: -24.548
flat angles C4'-P-C4' energy: -26.796
flat angles P-C4'-P energy: -19.594
tors. eta vs tors. theta energy: -29.786
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -442.645896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.645896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.473287 (E_RNA)
where:
Base-Base interactions energy: -304.123
where: short stacking energy: -113.969
Base-Backbone interact. energy: 0.443
local terms energy: -139.793369
where:
bonds (distance) C4'-P energy: -25.609
bonds (distance) P-C4' energy: -36.035
flat angles C4'-P-C4' energy: -33.028
flat angles P-C4'-P energy: -19.527
tors. eta vs tors. theta energy: -25.595
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: 3
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -400.861590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.861590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.731017 (E_RNA)
where:
Base-Base interactions energy: -291.979
where: short stacking energy: -117.840
Base-Backbone interact. energy: -0.076
local terms energy: -113.676035
where:
bonds (distance) C4'-P energy: -21.405
bonds (distance) P-C4' energy: -25.731
flat angles C4'-P-C4' energy: -23.839
flat angles P-C4'-P energy: -10.953
tors. eta vs tors. theta energy: -31.748
Dist. restrs. and SS energy: 4.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -551.967284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.967284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.423721 (E_RNA)
where:
Base-Base interactions energy: -371.373
where: short stacking energy: -158.740
Base-Backbone interact. energy: -0.394
local terms energy: -180.657211
where:
bonds (distance) C4'-P energy: -32.646
bonds (distance) P-C4' energy: -32.023
flat angles C4'-P-C4' energy: -39.707
flat angles P-C4'-P energy: -29.194
tors. eta vs tors. theta energy: -47.087
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: 5
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -538.230238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.230238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.398128 (E_RNA)
where:
Base-Base interactions energy: -381.618
where: short stacking energy: -150.884
Base-Backbone interact. energy: 0.401
local terms energy: -157.180999
where:
bonds (distance) C4'-P energy: -32.915
bonds (distance) P-C4' energy: -27.705
flat angles C4'-P-C4' energy: -38.058
flat angles P-C4'-P energy: -22.755
tors. eta vs tors. theta energy: -35.748
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -529.718034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.718034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.041750 (E_RNA)
where:
Base-Base interactions energy: -371.033
where: short stacking energy: -152.946
Base-Backbone interact. energy: -0.444
local terms energy: -158.564658
where:
bonds (distance) C4'-P energy: -30.228
bonds (distance) P-C4' energy: -33.646
flat angles C4'-P-C4' energy: -32.757
flat angles P-C4'-P energy: -21.242
tors. eta vs tors. theta energy: -40.692
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -503.818713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.818713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.318619 (E_RNA)
where:
Base-Base interactions energy: -340.720
where: short stacking energy: -141.913
Base-Backbone interact. energy: -1.680
local terms energy: -161.917813
where:
bonds (distance) C4'-P energy: -31.874
bonds (distance) P-C4' energy: -32.265
flat angles C4'-P-C4' energy: -36.926
flat angles P-C4'-P energy: -18.692
tors. eta vs tors. theta energy: -42.162
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -502.223300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.223300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.232449 (E_RNA)
where:
Base-Base interactions energy: -347.770
where: short stacking energy: -145.135
Base-Backbone interact. energy: -1.182
local terms energy: -158.280689
where:
bonds (distance) C4'-P energy: -26.180
bonds (distance) P-C4' energy: -33.534
flat angles C4'-P-C4' energy: -38.757
flat angles P-C4'-P energy: -16.160
tors. eta vs tors. theta energy: -43.651
Dist. restrs. and SS energy: 5.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -485.847756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.847756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.328494 (E_RNA)
where:
Base-Base interactions energy: -336.300
where: short stacking energy: -137.543
Base-Backbone interact. energy: -0.034
local terms energy: -149.993981
where:
bonds (distance) C4'-P energy: -26.121
bonds (distance) P-C4' energy: -32.598
flat angles C4'-P-C4' energy: -28.953
flat angles P-C4'-P energy: -23.010
tors. eta vs tors. theta energy: -39.313
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: 73
Temperature: 1.200000
Total energy: -454.515115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.515115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.717749 (E_RNA)
where:
Base-Base interactions energy: -313.151
where: short stacking energy: -123.341
Base-Backbone interact. energy: -0.435
local terms energy: -142.131100
where:
bonds (distance) C4'-P energy: -23.146
bonds (distance) P-C4' energy: -33.173
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -19.517
tors. eta vs tors. theta energy: -34.470
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: 8, replica: 2
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -435.281786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.281786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.698043 (E_RNA)
where:
Base-Base interactions energy: -302.087
where: short stacking energy: -112.107
Base-Backbone interact. energy: -0.400
local terms energy: -134.211058
where:
bonds (distance) C4'-P energy: -25.903
bonds (distance) P-C4' energy: -22.603
flat angles C4'-P-C4' energy: -29.034
flat angles P-C4'-P energy: -24.572
tors. eta vs tors. theta energy: -32.100
Dist. restrs. and SS energy: 1.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -417.685221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.685221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.177169 (E_RNA)
where:
Base-Base interactions energy: -284.922
where: short stacking energy: -108.727
Base-Backbone interact. energy: -0.951
local terms energy: -132.304478
where:
bonds (distance) C4'-P energy: -35.642
bonds (distance) P-C4' energy: -26.989
flat angles C4'-P-C4' energy: -26.752
flat angles P-C4'-P energy: -14.509
tors. eta vs tors. theta energy: -28.412
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -412.945660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.945660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.358750 (E_RNA)
where:
Base-Base interactions energy: -298.202
where: short stacking energy: -105.041
Base-Backbone interact. energy: -0.190
local terms energy: -114.966531
where:
bonds (distance) C4'-P energy: -23.902
bonds (distance) P-C4' energy: -23.741
flat angles C4'-P-C4' energy: -28.687
flat angles P-C4'-P energy: -13.749
tors. eta vs tors. theta energy: -24.888
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: 1, replica: 6
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -550.576163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.576163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.041888 (E_RNA)
where:
Base-Base interactions energy: -375.896
where: short stacking energy: -154.343
Base-Backbone interact. energy: -1.298
local terms energy: -173.847787
where:
bonds (distance) C4'-P energy: -32.301
bonds (distance) P-C4' energy: -36.610
flat angles C4'-P-C4' energy: -39.061
flat angles P-C4'-P energy: -21.382
tors. eta vs tors. theta energy: -44.494
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -544.054305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.054305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.558971 (E_RNA)
where:
Base-Base interactions energy: -374.446
where: short stacking energy: -149.037
Base-Backbone interact. energy: -0.930
local terms energy: -169.182982
where:
bonds (distance) C4'-P energy: -36.783
bonds (distance) P-C4' energy: -34.538
flat angles C4'-P-C4' energy: -35.779
flat angles P-C4'-P energy: -22.198
tors. eta vs tors. theta energy: -39.886
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: 10
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -535.736508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.736508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.302108 (E_RNA)
where:
Base-Base interactions energy: -354.784
where: short stacking energy: -149.757
Base-Backbone interact. energy: -1.546
local terms energy: -179.972079
where:
bonds (distance) C4'-P energy: -32.523
bonds (distance) P-C4' energy: -34.736
flat angles C4'-P-C4' energy: -39.643
flat angles P-C4'-P energy: -26.448
tors. eta vs tors. theta energy: -46.622
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -518.685041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.685041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.600899 (E_RNA)
where:
Base-Base interactions energy: -343.902
where: short stacking energy: -151.421
Base-Backbone interact. energy: -1.203
local terms energy: -174.495221
where:
bonds (distance) C4'-P energy: -36.683
bonds (distance) P-C4' energy: -33.517
flat angles C4'-P-C4' energy: -37.492
flat angles P-C4'-P energy: -21.760
tors. eta vs tors. theta energy: -45.043
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: 5, replica: 4
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -495.928241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.928241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.736651 (E_RNA)
where:
Base-Base interactions energy: -338.781
where: short stacking energy: -141.716
Base-Backbone interact. energy: -0.603
local terms energy: -161.353069
where:
bonds (distance) C4'-P energy: -31.474
bonds (distance) P-C4' energy: -36.374
flat angles C4'-P-C4' energy: -38.535
flat angles P-C4'-P energy: -16.146
tors. eta vs tors. theta energy: -38.824
Dist. restrs. and SS energy: 4.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -488.492447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.492447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.826677 (E_RNA)
where:
Base-Base interactions energy: -332.568
where: short stacking energy: -133.669
Base-Backbone interact. energy: 0.145
local terms energy: -156.403712
where:
bonds (distance) C4'-P energy: -27.888
bonds (distance) P-C4' energy: -32.529
flat angles C4'-P-C4' energy: -34.749
flat angles P-C4'-P energy: -21.975
tors. eta vs tors. theta energy: -39.262
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: 9
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -426.256456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.256456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.841248 (E_RNA)
where:
Base-Base interactions energy: -284.065
where: short stacking energy: -119.464
Base-Backbone interact. energy: -0.020
local terms energy: -143.757041
where:
bonds (distance) C4'-P energy: -27.414
bonds (distance) P-C4' energy: -29.991
flat angles C4'-P-C4' energy: -31.410
flat angles P-C4'-P energy: -24.297
tors. eta vs tors. theta energy: -30.645
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -431.499548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.499548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.986511 (E_RNA)
where:
Base-Base interactions energy: -290.501
where: short stacking energy: -112.270
Base-Backbone interact. energy: -0.932
local terms energy: -142.553948
where:
bonds (distance) C4'-P energy: -32.821
bonds (distance) P-C4' energy: -28.549
flat angles C4'-P-C4' energy: -34.984
flat angles P-C4'-P energy: -14.510
tors. eta vs tors. theta energy: -31.691
Dist. restrs. and SS energy: 2.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -449.323453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.323453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.023860 (E_RNA)
where:
Base-Base interactions energy: -317.204
where: short stacking energy: -122.001
Base-Backbone interact. energy: -0.270
local terms energy: -132.549105
where:
bonds (distance) C4'-P energy: -28.479
bonds (distance) P-C4' energy: -33.612
flat angles C4'-P-C4' energy: -25.310
flat angles P-C4'-P energy: -11.880
tors. eta vs tors. theta energy: -33.268
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -417.863247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.863247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.485896 (E_RNA)
where:
Base-Base interactions energy: -287.602
where: short stacking energy: -109.049
Base-Backbone interact. energy: 0.243
local terms energy: -131.127043
where:
bonds (distance) C4'-P energy: -26.476
bonds (distance) P-C4' energy: -27.992
flat angles C4'-P-C4' energy: -32.469
flat angles P-C4'-P energy: -17.459
tors. eta vs tors. theta energy: -26.730
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: 1, replica: 6
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -540.332910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.332910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.203252 (E_RNA)
where:
Base-Base interactions energy: -370.841
where: short stacking energy: -147.401
Base-Backbone interact. energy: -0.409
local terms energy: -169.952936
where:
bonds (distance) C4'-P energy: -34.706
bonds (distance) P-C4' energy: -38.557
flat angles C4'-P-C4' energy: -39.441
flat angles P-C4'-P energy: -19.206
tors. eta vs tors. theta energy: -38.043
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: 2, replica: 10
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -518.411993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.411993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.481475 (E_RNA)
where:
Base-Base interactions energy: -370.934
where: short stacking energy: -148.204
Base-Backbone interact. energy: -1.388
local terms energy: -146.159203
where:
bonds (distance) C4'-P energy: -29.050
bonds (distance) P-C4' energy: -35.356
flat angles C4'-P-C4' energy: -37.666
flat angles P-C4'-P energy: -7.925
tors. eta vs tors. theta energy: -36.163
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: 3, replica: 5
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -527.807783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.807783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.125874 (E_RNA)
where:
Base-Base interactions energy: -362.987
where: short stacking energy: -146.648
Base-Backbone interact. energy: -0.249
local terms energy: -164.890227
where:
bonds (distance) C4'-P energy: -33.429
bonds (distance) P-C4' energy: -33.188
flat angles C4'-P-C4' energy: -32.703
flat angles P-C4'-P energy: -26.219
tors. eta vs tors. theta energy: -39.352
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -505.896568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.896568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.222091 (E_RNA)
where:
Base-Base interactions energy: -342.381
where: short stacking energy: -125.430
Base-Backbone interact. energy: -0.177
local terms energy: -163.664225
where:
bonds (distance) C4'-P energy: -30.661
bonds (distance) P-C4' energy: -31.582
flat angles C4'-P-C4' energy: -33.717
flat angles P-C4'-P energy: -26.012
tors. eta vs tors. theta energy: -41.692
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -495.337550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.337550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.386445 (E_RNA)
where:
Base-Base interactions energy: -338.137
where: short stacking energy: -140.061
Base-Backbone interact. energy: -0.590
local terms energy: -158.659581
where:
bonds (distance) C4'-P energy: -23.605
bonds (distance) P-C4' energy: -33.823
flat angles C4'-P-C4' energy: -32.399
flat angles P-C4'-P energy: -22.999
tors. eta vs tors. theta energy: -45.834
Dist. restrs. and SS energy: 2.049 (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: 1
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -468.672370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.672370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.790575 (E_RNA)
where:
Base-Base interactions energy: -338.785
where: short stacking energy: -134.305
Base-Backbone interact. energy: -0.597
local terms energy: -129.408632
where:
bonds (distance) C4'-P energy: -27.131
bonds (distance) P-C4' energy: -20.783
flat angles C4'-P-C4' energy: -29.486
flat angles P-C4'-P energy: -17.205
tors. eta vs tors. theta energy: -34.803
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: 75
Temperature: 1.200000
Total energy: -441.272580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.272580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.536239 (E_RNA)
where:
Base-Base interactions energy: -305.480
where: short stacking energy: -115.562
Base-Backbone interact. energy: -2.660
local terms energy: -133.395856
where:
bonds (distance) C4'-P energy: -29.214
bonds (distance) P-C4' energy: -32.889
flat angles C4'-P-C4' energy: -29.670
flat angles P-C4'-P energy: -12.008
tors. eta vs tors. theta energy: -29.614
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -445.166459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.166459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.828284 (E_RNA)
where:
Base-Base interactions energy: -308.201
where: short stacking energy: -114.155
Base-Backbone interact. energy: -0.159
local terms energy: -137.468639
where:
bonds (distance) C4'-P energy: -28.816
bonds (distance) P-C4' energy: -30.219
flat angles C4'-P-C4' energy: -33.757
flat angles P-C4'-P energy: -10.748
tors. eta vs tors. theta energy: -33.929
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -435.164196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.164196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.479615 (E_RNA)
where:
Base-Base interactions energy: -315.309
where: short stacking energy: -125.679
Base-Backbone interact. energy: -0.036
local terms energy: -121.134731
where:
bonds (distance) C4'-P energy: -20.860
bonds (distance) P-C4' energy: -25.441
flat angles C4'-P-C4' energy: -31.815
flat angles P-C4'-P energy: -5.640
tors. eta vs tors. theta energy: -37.378
Dist. restrs. and SS energy: 1.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -431.567179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.567179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.825043 (E_RNA)
where:
Base-Base interactions energy: -297.066
where: short stacking energy: -114.163
Base-Backbone interact. energy: -1.750
local terms energy: -133.008972
where:
bonds (distance) C4'-P energy: -20.138
bonds (distance) P-C4' energy: -24.403
flat angles C4'-P-C4' energy: -31.263
flat angles P-C4'-P energy: -19.760
tors. eta vs tors. theta energy: -37.445
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: 1, replica: 6
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -532.329599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.329599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.027833 (E_RNA)
where:
Base-Base interactions energy: -365.824
where: short stacking energy: -142.560
Base-Backbone interact. energy: -1.548
local terms energy: -166.655797
where:
bonds (distance) C4'-P energy: -36.872
bonds (distance) P-C4' energy: -34.604
flat angles C4'-P-C4' energy: -28.574
flat angles P-C4'-P energy: -25.390
tors. eta vs tors. theta energy: -41.216
Dist. restrs. and SS energy: 1.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -518.306349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.306349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.446774 (E_RNA)
where:
Base-Base interactions energy: -345.299
where: short stacking energy: -144.168
Base-Backbone interact. energy: -0.348
local terms energy: -172.799205
where:
bonds (distance) C4'-P energy: -35.348
bonds (distance) P-C4' energy: -28.276
flat angles C4'-P-C4' energy: -35.432
flat angles P-C4'-P energy: -28.646
tors. eta vs tors. theta energy: -45.097
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: 5
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -521.984346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.984346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.246919 (E_RNA)
where:
Base-Base interactions energy: -355.892
where: short stacking energy: -144.069
Base-Backbone interact. energy: -0.465
local terms energy: -165.890526
where:
bonds (distance) C4'-P energy: -34.939
bonds (distance) P-C4' energy: -25.382
flat angles C4'-P-C4' energy: -41.379
flat angles P-C4'-P energy: -23.164
tors. eta vs tors. theta energy: -41.028
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: 4, replica: 7
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -508.385400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.385400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.545754 (E_RNA)
where:
Base-Base interactions energy: -345.744
where: short stacking energy: -139.667
Base-Backbone interact. energy: -0.933
local terms energy: -161.868487
where:
bonds (distance) C4'-P energy: -35.841
bonds (distance) P-C4' energy: -38.294
flat angles C4'-P-C4' energy: -28.245
flat angles P-C4'-P energy: -21.795
tors. eta vs tors. theta energy: -37.693
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: 5, replica: 1
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -486.132543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.132543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.527339 (E_RNA)
where:
Base-Base interactions energy: -332.373
where: short stacking energy: -135.702
Base-Backbone interact. energy: -1.175
local terms energy: -152.980001
where:
bonds (distance) C4'-P energy: -29.580
bonds (distance) P-C4' energy: -28.811
flat angles C4'-P-C4' energy: -39.166
flat angles P-C4'-P energy: -19.119
tors. eta vs tors. theta energy: -36.303
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -478.654933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.654933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.280635 (E_RNA)
where:
Base-Base interactions energy: -331.484
where: short stacking energy: -137.375
Base-Backbone interact. energy: -0.432
local terms energy: -147.364656
where:
bonds (distance) C4'-P energy: -24.323
bonds (distance) P-C4' energy: -28.675
flat angles C4'-P-C4' energy: -34.975
flat angles P-C4'-P energy: -21.605
tors. eta vs tors. theta energy: -37.786
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: 3
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -463.216072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.216072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.972899 (E_RNA)
where:
Base-Base interactions energy: -323.277
where: short stacking energy: -134.917
Base-Backbone interact. energy: -0.203
local terms energy: -140.493316
where:
bonds (distance) C4'-P energy: -28.436
bonds (distance) P-C4' energy: -30.308
flat angles C4'-P-C4' energy: -29.172
flat angles P-C4'-P energy: -19.891
tors. eta vs tors. theta energy: -32.687
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -428.862561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.862561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.535328 (E_RNA)
where:
Base-Base interactions energy: -288.617
where: short stacking energy: -106.760
Base-Backbone interact. energy: -0.130
local terms energy: -140.788627
where:
bonds (distance) C4'-P energy: -30.935
bonds (distance) P-C4' energy: -34.017
flat angles C4'-P-C4' energy: -35.139
flat angles P-C4'-P energy: -15.697
tors. eta vs tors. theta energy: -25.001
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: 9, replica: 8
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -466.984668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.984668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.081153 (E_RNA)
where:
Base-Base interactions energy: -326.321
where: short stacking energy: -129.405
Base-Backbone interact. energy: 3.474
local terms energy: -145.233867
where:
bonds (distance) C4'-P energy: -31.307
bonds (distance) P-C4' energy: -29.485
flat angles C4'-P-C4' energy: -32.096
flat angles P-C4'-P energy: -14.710
tors. eta vs tors. theta energy: -37.636
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -423.647686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.647686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.420568 (E_RNA)
where:
Base-Base interactions energy: -309.706
where: short stacking energy: -117.468
Base-Backbone interact. energy: 2.592
local terms energy: -117.307018
where:
bonds (distance) C4'-P energy: -15.327
bonds (distance) P-C4' energy: -27.960
flat angles C4'-P-C4' energy: -31.381
flat angles P-C4'-P energy: -8.355
tors. eta vs tors. theta energy: -34.284
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -560.652696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.652696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.752621 (E_RNA)
where:
Base-Base interactions energy: -384.938
where: short stacking energy: -161.801
Base-Backbone interact. energy: -0.526
local terms energy: -175.289450
where:
bonds (distance) C4'-P energy: -33.847
bonds (distance) P-C4' energy: -27.878
flat angles C4'-P-C4' energy: -38.988
flat angles P-C4'-P energy: -25.928
tors. eta vs tors. theta energy: -48.648
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: 10
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -535.578219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.578219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.669643 (E_RNA)
where:
Base-Base interactions energy: -367.054
where: short stacking energy: -152.634
Base-Backbone interact. energy: -0.902
local terms energy: -167.713388
where:
bonds (distance) C4'-P energy: -33.561
bonds (distance) P-C4' energy: -25.082
flat angles C4'-P-C4' energy: -35.951
flat angles P-C4'-P energy: -26.337
tors. eta vs tors. theta energy: -46.782
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: 3, replica: 5
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -523.468810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.468810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.219179 (E_RNA)
where:
Base-Base interactions energy: -362.004
where: short stacking energy: -141.673
Base-Backbone interact. energy: -1.248
local terms energy: -160.966934
where:
bonds (distance) C4'-P energy: -34.785
bonds (distance) P-C4' energy: -26.997
flat angles C4'-P-C4' energy: -35.205
flat angles P-C4'-P energy: -20.467
tors. eta vs tors. theta energy: -43.512
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: 4, replica: 1
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -508.139680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.139680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.010779 (E_RNA)
where:
Base-Base interactions energy: -367.640
where: short stacking energy: -147.039
Base-Backbone interact. energy: -0.954
local terms energy: -140.416476
where:
bonds (distance) C4'-P energy: -32.755
bonds (distance) P-C4' energy: -22.663
flat angles C4'-P-C4' energy: -35.108
flat angles P-C4'-P energy: -14.790
tors. eta vs tors. theta energy: -35.101
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: 5, replica: 7
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -493.360425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.360425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.893173 (E_RNA)
where:
Base-Base interactions energy: -347.302
where: short stacking energy: -126.033
Base-Backbone interact. energy: -0.352
local terms energy: -146.238959
where:
bonds (distance) C4'-P energy: -23.904
bonds (distance) P-C4' energy: -35.012
flat angles C4'-P-C4' energy: -31.872
flat angles P-C4'-P energy: -18.907
tors. eta vs tors. theta energy: -36.544
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -489.038925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.038925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.853004 (E_RNA)
where:
Base-Base interactions energy: -348.308
where: short stacking energy: -140.786
Base-Backbone interact. energy: -0.244
local terms energy: -141.300931
where:
bonds (distance) C4'-P energy: -28.525
bonds (distance) P-C4' energy: -22.400
flat angles C4'-P-C4' energy: -33.836
flat angles P-C4'-P energy: -15.616
tors. eta vs tors. theta energy: -40.925
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: 3
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -461.400941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.400941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.940090 (E_RNA)
where:
Base-Base interactions energy: -314.926
where: short stacking energy: -126.189
Base-Backbone interact. energy: -0.378
local terms energy: -146.636415
where:
bonds (distance) C4'-P energy: -27.240
bonds (distance) P-C4' energy: -26.674
flat angles C4'-P-C4' energy: -34.688
flat angles P-C4'-P energy: -22.017
tors. eta vs tors. theta energy: -36.017
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -443.890271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.890271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.078938 (E_RNA)
where:
Base-Base interactions energy: -307.982
where: short stacking energy: -118.680
Base-Backbone interact. energy: -0.111
local terms energy: -135.986558
where:
bonds (distance) C4'-P energy: -21.734
bonds (distance) P-C4' energy: -30.300
flat angles C4'-P-C4' energy: -34.088
flat angles P-C4'-P energy: -20.705
tors. eta vs tors. theta energy: -29.160
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: 9, replica: 9
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -433.519971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.519971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.913036 (E_RNA)
where:
Base-Base interactions energy: -304.487
where: short stacking energy: -116.989
Base-Backbone interact. energy: -0.765
local terms energy: -128.661085
where:
bonds (distance) C4'-P energy: -19.084
bonds (distance) P-C4' energy: -32.646
flat angles C4'-P-C4' energy: -33.606
flat angles P-C4'-P energy: -16.653
tors. eta vs tors. theta energy: -26.672
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: 2
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -455.385216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.385216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.643821 (E_RNA)
where:
Base-Base interactions energy: -304.767
where: short stacking energy: -117.885
Base-Backbone interact. energy: -1.626
local terms energy: -149.250542
where:
bonds (distance) C4'-P energy: -24.766
bonds (distance) P-C4' energy: -32.154
flat angles C4'-P-C4' energy: -36.191
flat angles P-C4'-P energy: -20.621
tors. eta vs tors. theta energy: -35.519
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: 1, replica: 6
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -551.423722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.423722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.690020 (E_RNA)
where:
Base-Base interactions energy: -373.379
where: short stacking energy: -152.552
Base-Backbone interact. energy: -1.152
local terms energy: -178.158814
where:
bonds (distance) C4'-P energy: -34.450
bonds (distance) P-C4' energy: -35.075
flat angles C4'-P-C4' energy: -36.933
flat angles P-C4'-P energy: -25.687
tors. eta vs tors. theta energy: -46.014
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -536.996624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.996624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.126144 (E_RNA)
where:
Base-Base interactions energy: -371.678
where: short stacking energy: -153.990
Base-Backbone interact. energy: -1.428
local terms energy: -164.020343
where:
bonds (distance) C4'-P energy: -29.381
bonds (distance) P-C4' energy: -32.536
flat angles C4'-P-C4' energy: -36.103
flat angles P-C4'-P energy: -20.840
tors. eta vs tors. theta energy: -45.162
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: 3, replica: 5
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -517.820174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.820174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.770144 (E_RNA)
where:
Base-Base interactions energy: -365.220
where: short stacking energy: -149.601
Base-Backbone interact. energy: -0.026
local terms energy: -153.523928
where:
bonds (distance) C4'-P energy: -35.671
bonds (distance) P-C4' energy: -28.600
flat angles C4'-P-C4' energy: -31.939
flat angles P-C4'-P energy: -21.229
tors. eta vs tors. theta energy: -36.085
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -505.513524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.513524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.519103 (E_RNA)
where:
Base-Base interactions energy: -357.566
where: short stacking energy: -139.724
Base-Backbone interact. energy: -0.909
local terms energy: -148.044178
where:
bonds (distance) C4'-P energy: -30.032
bonds (distance) P-C4' energy: -33.361
flat angles C4'-P-C4' energy: -32.130
flat angles P-C4'-P energy: -16.624
tors. eta vs tors. theta energy: -35.897
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -512.588207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.588207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.478076 (E_RNA)
where:
Base-Base interactions energy: -359.853
where: short stacking energy: -150.571
Base-Backbone interact. energy: -3.040
local terms energy: -150.584748
where:
bonds (distance) C4'-P energy: -31.417
bonds (distance) P-C4' energy: -27.590
flat angles C4'-P-C4' energy: -33.581
flat angles P-C4'-P energy: -15.654
tors. eta vs tors. theta energy: -42.343
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: 6, replica: 4
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -474.523403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.523403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.901606 (E_RNA)
where:
Base-Base interactions energy: -334.723
where: short stacking energy: -135.435
Base-Backbone interact. energy: -1.093
local terms energy: -139.085691
where:
bonds (distance) C4'-P energy: -26.801
bonds (distance) P-C4' energy: -27.877
flat angles C4'-P-C4' energy: -28.225
flat angles P-C4'-P energy: -20.776
tors. eta vs tors. theta energy: -35.407
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: 3
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -460.375608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.375608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.661473 (E_RNA)
where:
Base-Base interactions energy: -324.371
where: short stacking energy: -126.444
Base-Backbone interact. energy: 0.617
local terms energy: -136.908359
where:
bonds (distance) C4'-P energy: -24.429
bonds (distance) P-C4' energy: -28.257
flat angles C4'-P-C4' energy: -30.454
flat angles P-C4'-P energy: -21.982
tors. eta vs tors. theta energy: -31.786
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: 8
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -438.792980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.792980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.211373 (E_RNA)
where:
Base-Base interactions energy: -288.271
where: short stacking energy: -112.197
Base-Backbone interact. energy: -0.877
local terms energy: -150.064155
where:
bonds (distance) C4'-P energy: -33.153
bonds (distance) P-C4' energy: -31.049
flat angles C4'-P-C4' energy: -31.402
flat angles P-C4'-P energy: -21.126
tors. eta vs tors. theta energy: -33.334
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -439.939112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.939112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.836230 (E_RNA)
where:
Base-Base interactions energy: -304.170
where: short stacking energy: -127.804
Base-Backbone interact. energy: 5.178
local terms energy: -143.843437
where:
bonds (distance) C4'-P energy: -31.731
bonds (distance) P-C4' energy: -28.427
flat angles C4'-P-C4' energy: -32.620
flat angles P-C4'-P energy: -19.731
tors. eta vs tors. theta energy: -31.333
Dist. restrs. and SS energy: 2.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -434.074039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.074039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.508356 (E_RNA)
where:
Base-Base interactions energy: -307.076
where: short stacking energy: -115.373
Base-Backbone interact. energy: -0.136
local terms energy: -127.295895
where:
bonds (distance) C4'-P energy: -29.478
bonds (distance) P-C4' energy: -26.332
flat angles C4'-P-C4' energy: -21.933
flat angles P-C4'-P energy: -16.157
tors. eta vs tors. theta energy: -33.395
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: 1, replica: 6
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -547.573583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.573583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.095683 (E_RNA)
where:
Base-Base interactions energy: -380.206
where: short stacking energy: -144.821
Base-Backbone interact. energy: 1.159
local terms energy: -169.048563
where:
bonds (distance) C4'-P energy: -29.299
bonds (distance) P-C4' energy: -33.574
flat angles C4'-P-C4' energy: -36.270
flat angles P-C4'-P energy: -20.343
tors. eta vs tors. theta energy: -49.563
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: 2, replica: 5
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -535.368700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.368700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.914569 (E_RNA)
where:
Base-Base interactions energy: -360.537
where: short stacking energy: -156.264
Base-Backbone interact. energy: -0.440
local terms energy: -174.937439
where:
bonds (distance) C4'-P energy: -33.506
bonds (distance) P-C4' energy: -35.531
flat angles C4'-P-C4' energy: -39.057
flat angles P-C4'-P energy: -25.213
tors. eta vs tors. theta energy: -41.630
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: 3, replica: 10
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -548.707159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.707159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.985927 (E_RNA)
where:
Base-Base interactions energy: -368.734
where: short stacking energy: -156.386
Base-Backbone interact. energy: -1.463
local terms energy: -178.789366
where:
bonds (distance) C4'-P energy: -34.268
bonds (distance) P-C4' energy: -38.808
flat angles C4'-P-C4' energy: -35.456
flat angles P-C4'-P energy: -30.308
tors. eta vs tors. theta energy: -39.949
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -520.745400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.745400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.550269 (E_RNA)
where:
Base-Base interactions energy: -359.035
where: short stacking energy: -154.414
Base-Backbone interact. energy: -0.957
local terms energy: -161.559009
where:
bonds (distance) C4'-P energy: -28.301
bonds (distance) P-C4' energy: -33.924
flat angles C4'-P-C4' energy: -29.976
flat angles P-C4'-P energy: -24.939
tors. eta vs tors. theta energy: -44.418
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: 5, replica: 1
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -500.030109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.030109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.416596 (E_RNA)
where:
Base-Base interactions energy: -351.743
where: short stacking energy: -136.085
Base-Backbone interact. energy: -0.576
local terms energy: -149.098106
where:
bonds (distance) C4'-P energy: -29.857
bonds (distance) P-C4' energy: -30.577
flat angles C4'-P-C4' energy: -29.735
flat angles P-C4'-P energy: -19.374
tors. eta vs tors. theta energy: -39.556
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: 6, replica: 4
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -490.771979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.771979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.056019 (E_RNA)
where:
Base-Base interactions energy: -343.997
where: short stacking energy: -138.058
Base-Backbone interact. energy: -0.816
local terms energy: -146.242893
where:
bonds (distance) C4'-P energy: -26.864
bonds (distance) P-C4' energy: -24.794
flat angles C4'-P-C4' energy: -33.580
flat angles P-C4'-P energy: -20.621
tors. eta vs tors. theta energy: -40.383
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: 7, replica: 3
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -443.947665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.947665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.405410 (E_RNA)
where:
Base-Base interactions energy: -323.583
where: short stacking energy: -121.036
Base-Backbone interact. energy: -0.187
local terms energy: -120.635436
where:
bonds (distance) C4'-P energy: -16.742
bonds (distance) P-C4' energy: -26.484
flat angles C4'-P-C4' energy: -31.597
flat angles P-C4'-P energy: -17.220
tors. eta vs tors. theta energy: -28.593
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -437.175860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.175860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.683157 (E_RNA)
where:
Base-Base interactions energy: -316.996
where: short stacking energy: -111.395
Base-Backbone interact. energy: -0.663
local terms energy: -120.024885
where:
bonds (distance) C4'-P energy: -22.480
bonds (distance) P-C4' energy: -31.146
flat angles C4'-P-C4' energy: -29.052
flat angles P-C4'-P energy: -9.528
tors. eta vs tors. theta energy: -27.819
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: 9, replica: 2
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -455.966279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.966279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.223548 (E_RNA)
where:
Base-Base interactions energy: -326.778
where: short stacking energy: -131.489
Base-Backbone interact. energy: -0.416
local terms energy: -129.028687
where:
bonds (distance) C4'-P energy: -30.158
bonds (distance) P-C4' energy: -31.147
flat angles C4'-P-C4' energy: -16.945
flat angles P-C4'-P energy: -16.334
tors. eta vs tors. theta energy: -34.445
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: 9
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -426.280683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.280683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.693459 (E_RNA)
where:
Base-Base interactions energy: -286.773
where: short stacking energy: -108.156
Base-Backbone interact. energy: -0.603
local terms energy: -139.317530
where:
bonds (distance) C4'-P energy: -35.283
bonds (distance) P-C4' energy: -28.136
flat angles C4'-P-C4' energy: -25.048
flat angles P-C4'-P energy: -16.985
tors. eta vs tors. theta energy: -33.866
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: 1, replica: 5
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -543.287616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.287616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.795603 (E_RNA)
where:
Base-Base interactions energy: -372.607
where: short stacking energy: -164.890
Base-Backbone interact. energy: 0.455
local terms energy: -171.644036
where:
bonds (distance) C4'-P energy: -30.033
bonds (distance) P-C4' energy: -32.370
flat angles C4'-P-C4' energy: -37.475
flat angles P-C4'-P energy: -26.365
tors. eta vs tors. theta energy: -45.402
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -551.453976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.453976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.521213 (E_RNA)
where:
Base-Base interactions energy: -381.353
where: short stacking energy: -153.395
Base-Backbone interact. energy: -0.907
local terms energy: -169.261331
where:
bonds (distance) C4'-P energy: -34.630
bonds (distance) P-C4' energy: -34.880
flat angles C4'-P-C4' energy: -37.271
flat angles P-C4'-P energy: -19.700
tors. eta vs tors. theta energy: -42.781
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: 3, replica: 7
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -533.589201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.589201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.908507 (E_RNA)
where:
Base-Base interactions energy: -367.859
where: short stacking energy: -147.347
Base-Backbone interact. energy: -1.717
local terms energy: -164.332771
where:
bonds (distance) C4'-P energy: -32.516
bonds (distance) P-C4' energy: -36.419
flat angles C4'-P-C4' energy: -28.337
flat angles P-C4'-P energy: -23.952
tors. eta vs tors. theta energy: -43.108
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -519.282570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.282570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.401905 (E_RNA)
where:
Base-Base interactions energy: -339.975
where: short stacking energy: -146.937
Base-Backbone interact. energy: -2.208
local terms energy: -177.219286
where:
bonds (distance) C4'-P energy: -38.163
bonds (distance) P-C4' energy: -31.795
flat angles C4'-P-C4' energy: -38.782
flat angles P-C4'-P energy: -26.721
tors. eta vs tors. theta energy: -41.758
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -514.336517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.336517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.093514 (E_RNA)
where:
Base-Base interactions energy: -366.010
where: short stacking energy: -158.592
Base-Backbone interact. energy: -1.331
local terms energy: -147.752211
where:
bonds (distance) C4'-P energy: -20.317
bonds (distance) P-C4' energy: -29.783
flat angles C4'-P-C4' energy: -35.589
flat angles P-C4'-P energy: -18.449
tors. eta vs tors. theta energy: -43.615
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -500.645099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.645099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.477602 (E_RNA)
where:
Base-Base interactions energy: -346.594
where: short stacking energy: -131.062
Base-Backbone interact. energy: 4.817
local terms energy: -159.700873
where:
bonds (distance) C4'-P energy: -32.786
bonds (distance) P-C4' energy: -33.239
flat angles C4'-P-C4' energy: -31.403
flat angles P-C4'-P energy: -27.163
tors. eta vs tors. theta energy: -35.110
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -455.072723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.072723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.367542 (E_RNA)
where:
Base-Base interactions energy: -313.397
where: short stacking energy: -122.210
Base-Backbone interact. energy: -2.096
local terms energy: -139.874120
where:
bonds (distance) C4'-P energy: -28.468
bonds (distance) P-C4' energy: -28.601
flat angles C4'-P-C4' energy: -29.214
flat angles P-C4'-P energy: -18.595
tors. eta vs tors. theta energy: -34.996
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -436.660862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.660862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.298695 (E_RNA)
where:
Base-Base interactions energy: -304.764
where: short stacking energy: -120.321
Base-Backbone interact. energy: -0.308
local terms energy: -132.226785
where:
bonds (distance) C4'-P energy: -23.852
bonds (distance) P-C4' energy: -27.453
flat angles C4'-P-C4' energy: -29.900
flat angles P-C4'-P energy: -17.382
tors. eta vs tors. theta energy: -33.640
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -463.722435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.722435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.383353 (E_RNA)
where:
Base-Base interactions energy: -320.498
where: short stacking energy: -127.359
Base-Backbone interact. energy: -1.663
local terms energy: -142.222014
where:
bonds (distance) C4'-P energy: -28.729
bonds (distance) P-C4' energy: -28.831
flat angles C4'-P-C4' energy: -31.223
flat angles P-C4'-P energy: -19.627
tors. eta vs tors. theta energy: -33.812
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -439.438664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.438664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.177555 (E_RNA)
where:
Base-Base interactions energy: -301.674
where: short stacking energy: -122.723
Base-Backbone interact. energy: -0.285
local terms energy: -138.218993
where:
bonds (distance) C4'-P energy: -29.698
bonds (distance) P-C4' energy: -19.274
flat angles C4'-P-C4' energy: -33.796
flat angles P-C4'-P energy: -21.212
tors. eta vs tors. theta energy: -34.239
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: 1, replica: 5
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -553.695541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.695541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.814145 (E_RNA)
where:
Base-Base interactions energy: -383.637
where: short stacking energy: -162.325
Base-Backbone interact. energy: -0.755
local terms energy: -169.422169
where:
bonds (distance) C4'-P energy: -33.151
bonds (distance) P-C4' energy: -29.231
flat angles C4'-P-C4' energy: -38.985
flat angles P-C4'-P energy: -23.931
tors. eta vs tors. theta energy: -44.124
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -549.604567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.604567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.410328 (E_RNA)
where:
Base-Base interactions energy: -374.084
where: short stacking energy: -155.822
Base-Backbone interact. energy: -0.421
local terms energy: -175.905895
where:
bonds (distance) C4'-P energy: -36.549
bonds (distance) P-C4' energy: -34.588
flat angles C4'-P-C4' energy: -36.091
flat angles P-C4'-P energy: -21.639
tors. eta vs tors. theta energy: -47.039
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: 3, replica: 7
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -533.456952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.456952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.040935 (E_RNA)
where:
Base-Base interactions energy: -366.656
where: short stacking energy: -143.506
Base-Backbone interact. energy: 0.430
local terms energy: -167.814215
where:
bonds (distance) C4'-P energy: -35.672
bonds (distance) P-C4' energy: -34.002
flat angles C4'-P-C4' energy: -36.159
flat angles P-C4'-P energy: -20.608
tors. eta vs tors. theta energy: -41.372
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -512.878965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.878965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.878965 (E_RNA)
where:
Base-Base interactions energy: -352.293
where: short stacking energy: -138.691
Base-Backbone interact. energy: -0.573
local terms energy: -160.013224
where:
bonds (distance) C4'-P energy: -27.876
bonds (distance) P-C4' energy: -34.120
flat angles C4'-P-C4' energy: -36.132
flat angles P-C4'-P energy: -20.930
tors. eta vs tors. theta energy: -40.954
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: 5, replica: 1
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -509.103695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.103695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.035038 (E_RNA)
where:
Base-Base interactions energy: -352.124
where: short stacking energy: -142.063
Base-Backbone interact. energy: -0.407
local terms energy: -157.503648
where:
bonds (distance) C4'-P energy: -33.307
bonds (distance) P-C4' energy: -23.342
flat angles C4'-P-C4' energy: -36.943
flat angles P-C4'-P energy: -23.701
tors. eta vs tors. theta energy: -40.210
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: 6, replica: 4
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -498.774393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.774393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.223382 (E_RNA)
where:
Base-Base interactions energy: -344.671
where: short stacking energy: -139.577
Base-Backbone interact. energy: -0.875
local terms energy: -153.677248
where:
bonds (distance) C4'-P energy: -31.373
bonds (distance) P-C4' energy: -27.801
flat angles C4'-P-C4' energy: -32.120
flat angles P-C4'-P energy: -21.191
tors. eta vs tors. theta energy: -41.192
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: 3
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -448.920391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.920391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.174492 (E_RNA)
where:
Base-Base interactions energy: -308.461
where: short stacking energy: -118.953
Base-Backbone interact. energy: -0.360
local terms energy: -140.353240
where:
bonds (distance) C4'-P energy: -27.089
bonds (distance) P-C4' energy: -29.398
flat angles C4'-P-C4' energy: -31.943
flat angles P-C4'-P energy: -20.262
tors. eta vs tors. theta energy: -31.662
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: 2
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -477.587225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.587225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.064260 (E_RNA)
where:
Base-Base interactions energy: -324.348
where: short stacking energy: -135.830
Base-Backbone interact. energy: -0.228
local terms energy: -153.487906
where:
bonds (distance) C4'-P energy: -34.196
bonds (distance) P-C4' energy: -32.454
flat angles C4'-P-C4' energy: -29.744
flat angles P-C4'-P energy: -16.553
tors. eta vs tors. theta energy: -40.541
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -439.611568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.611568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.985869 (E_RNA)
where:
Base-Base interactions energy: -320.685
where: short stacking energy: -126.229
Base-Backbone interact. energy: 1.294
local terms energy: -120.594683
where:
bonds (distance) C4'-P energy: -25.918
bonds (distance) P-C4' energy: -28.031
flat angles C4'-P-C4' energy: -18.802
flat angles P-C4'-P energy: -20.137
tors. eta vs tors. theta energy: -27.705
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: 9
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -431.197350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.197350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.271764 (E_RNA)
where:
Base-Base interactions energy: -298.275
where: short stacking energy: -108.254
Base-Backbone interact. energy: 0.516
local terms energy: -133.512989
where:
bonds (distance) C4'-P energy: -23.998
bonds (distance) P-C4' energy: -29.791
flat angles C4'-P-C4' energy: -22.763
flat angles P-C4'-P energy: -25.639
tors. eta vs tors. theta energy: -31.321
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: 1, replica: 6
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -552.976527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.976527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.267813 (E_RNA)
where:
Base-Base interactions energy: -379.956
where: short stacking energy: -154.499
Base-Backbone interact. energy: -0.325
local terms energy: -172.986697
where:
bonds (distance) C4'-P energy: -31.871
bonds (distance) P-C4' energy: -34.778
flat angles C4'-P-C4' energy: -38.691
flat angles P-C4'-P energy: -24.753
tors. eta vs tors. theta energy: -42.895
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -535.346436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.346436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.832024 (E_RNA)
where:
Base-Base interactions energy: -362.849
where: short stacking energy: -149.039
Base-Backbone interact. energy: -1.430
local terms energy: -171.553367
where:
bonds (distance) C4'-P energy: -33.514
bonds (distance) P-C4' energy: -35.201
flat angles C4'-P-C4' energy: -39.667
flat angles P-C4'-P energy: -26.171
tors. eta vs tors. theta energy: -37.000
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: 3, replica: 7
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -524.011269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.011269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.190078 (E_RNA)
where:
Base-Base interactions energy: -363.888
where: short stacking energy: -145.819
Base-Backbone interact. energy: 5.034
local terms energy: -165.336231
where:
bonds (distance) C4'-P energy: -36.202
bonds (distance) P-C4' energy: -28.616
flat angles C4'-P-C4' energy: -37.102
flat angles P-C4'-P energy: -23.496
tors. eta vs tors. theta energy: -39.921
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -515.461206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.461206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.122147 (E_RNA)
where:
Base-Base interactions energy: -364.949
where: short stacking energy: -152.240
Base-Backbone interact. energy: 0.512
local terms energy: -151.685925
where:
bonds (distance) C4'-P energy: -32.452
bonds (distance) P-C4' energy: -25.232
flat angles C4'-P-C4' energy: -37.600
flat angles P-C4'-P energy: -18.087
tors. eta vs tors. theta energy: -38.315
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: 5, replica: 1
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -506.398132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.398132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.175741 (E_RNA)
where:
Base-Base interactions energy: -354.105
where: short stacking energy: -149.617
Base-Backbone interact. energy: -1.285
local terms energy: -151.785826
where:
bonds (distance) C4'-P energy: -25.328
bonds (distance) P-C4' energy: -32.317
flat angles C4'-P-C4' energy: -31.659
flat angles P-C4'-P energy: -19.460
tors. eta vs tors. theta energy: -43.021
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -485.004466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.004466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.786687 (E_RNA)
where:
Base-Base interactions energy: -337.357
where: short stacking energy: -126.613
Base-Backbone interact. energy: -1.365
local terms energy: -147.065007
where:
bonds (distance) C4'-P energy: -31.068
bonds (distance) P-C4' energy: -33.523
flat angles C4'-P-C4' energy: -32.844
flat angles P-C4'-P energy: -12.421
tors. eta vs tors. theta energy: -37.209
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -467.421326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.421326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.671779 (E_RNA)
where:
Base-Base interactions energy: -315.382
where: short stacking energy: -121.409
Base-Backbone interact. energy: 1.080
local terms energy: -153.369999
where:
bonds (distance) C4'-P energy: -29.434
bonds (distance) P-C4' energy: -33.926
flat angles C4'-P-C4' energy: -29.946
flat angles P-C4'-P energy: -27.037
tors. eta vs tors. theta energy: -33.027
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -453.812280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.812280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.591601 (E_RNA)
where:
Base-Base interactions energy: -308.943
where: short stacking energy: -135.113
Base-Backbone interact. energy: -0.557
local terms energy: -148.091821
where:
bonds (distance) C4'-P energy: -25.777
bonds (distance) P-C4' energy: -28.396
flat angles C4'-P-C4' energy: -35.236
flat angles P-C4'-P energy: -20.269
tors. eta vs tors. theta energy: -38.414
Dist. restrs. and SS energy: 3.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -443.285994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.285994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.745648 (E_RNA)
where:
Base-Base interactions energy: -308.540
where: short stacking energy: -119.939
Base-Backbone interact. energy: -1.058
local terms energy: -134.147236
where:
bonds (distance) C4'-P energy: -31.949
bonds (distance) P-C4' energy: -24.885
flat angles C4'-P-C4' energy: -28.282
flat angles P-C4'-P energy: -17.163
tors. eta vs tors. theta energy: -31.867
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: 82
Temperature: 1.350000
Total energy: -418.171452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.171452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.770350 (E_RNA)
where:
Base-Base interactions energy: -305.665
where: short stacking energy: -112.790
Base-Backbone interact. energy: -0.623
local terms energy: -112.481807
where:
bonds (distance) C4'-P energy: -25.321
bonds (distance) P-C4' energy: -21.491
flat angles C4'-P-C4' energy: -27.106
flat angles P-C4'-P energy: -12.509
tors. eta vs tors. theta energy: -26.055
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: 6
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -550.338772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.338772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.444818 (E_RNA)
where:
Base-Base interactions energy: -379.496
where: short stacking energy: -161.257
Base-Backbone interact. energy: -1.344
local terms energy: -169.605220
where:
bonds (distance) C4'-P energy: -30.471
bonds (distance) P-C4' energy: -37.816
flat angles C4'-P-C4' energy: -36.810
flat angles P-C4'-P energy: -21.987
tors. eta vs tors. theta energy: -42.521
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -538.632392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.632392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.402894 (E_RNA)
where:
Base-Base interactions energy: -374.629
where: short stacking energy: -145.786
Base-Backbone interact. energy: 0.891
local terms energy: -165.664486
where:
bonds (distance) C4'-P energy: -35.444
bonds (distance) P-C4' energy: -31.564
flat angles C4'-P-C4' energy: -35.417
flat angles P-C4'-P energy: -22.590
tors. eta vs tors. theta energy: -40.650
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: 5
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -534.306253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.306253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.097280 (E_RNA)
where:
Base-Base interactions energy: -368.931
where: short stacking energy: -150.276
Base-Backbone interact. energy: -0.459
local terms energy: -165.706871
where:
bonds (distance) C4'-P energy: -33.896
bonds (distance) P-C4' energy: -29.866
flat angles C4'-P-C4' energy: -36.630
flat angles P-C4'-P energy: -24.426
tors. eta vs tors. theta energy: -40.889
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: 4, replica: 1
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -541.333910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.333910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.498845 (E_RNA)
where:
Base-Base interactions energy: -377.647
where: short stacking energy: -154.846
Base-Backbone interact. energy: -1.140
local terms energy: -163.712584
where:
bonds (distance) C4'-P energy: -29.099
bonds (distance) P-C4' energy: -32.278
flat angles C4'-P-C4' energy: -36.565
flat angles P-C4'-P energy: -17.752
tors. eta vs tors. theta energy: -48.019
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: 5, replica: 10
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -496.618857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.618857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.811199 (E_RNA)
where:
Base-Base interactions energy: -327.255
where: short stacking energy: -121.204
Base-Backbone interact. energy: -1.289
local terms energy: -168.267803
where:
bonds (distance) C4'-P energy: -35.694
bonds (distance) P-C4' energy: -34.590
flat angles C4'-P-C4' energy: -39.159
flat angles P-C4'-P energy: -15.439
tors. eta vs tors. theta energy: -43.386
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: 4
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -507.693526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.693526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.417109 (E_RNA)
where:
Base-Base interactions energy: -351.569
where: short stacking energy: -140.916
Base-Backbone interact. energy: -0.545
local terms energy: -156.302849
where:
bonds (distance) C4'-P energy: -31.507
bonds (distance) P-C4' energy: -26.694
flat angles C4'-P-C4' energy: -35.403
flat angles P-C4'-P energy: -21.274
tors. eta vs tors. theta energy: -41.425
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: 7, replica: 2
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -492.235208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.235208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.813703 (E_RNA)
where:
Base-Base interactions energy: -336.455
where: short stacking energy: -141.339
Base-Backbone interact. energy: -0.294
local terms energy: -156.064878
where:
bonds (distance) C4'-P energy: -31.809
bonds (distance) P-C4' energy: -30.803
flat angles C4'-P-C4' energy: -35.810
flat angles P-C4'-P energy: -16.835
tors. eta vs tors. theta energy: -40.807
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: 8
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -472.982988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.982988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.340687 (E_RNA)
where:
Base-Base interactions energy: -326.916
where: short stacking energy: -132.263
Base-Backbone interact. energy: -0.261
local terms energy: -146.164038
where:
bonds (distance) C4'-P energy: -29.911
bonds (distance) P-C4' energy: -32.286
flat angles C4'-P-C4' energy: -25.564
flat angles P-C4'-P energy: -16.548
tors. eta vs tors. theta energy: -41.855
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: 9, replica: 3
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -425.309062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.309062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.628912 (E_RNA)
where:
Base-Base interactions energy: -296.248
where: short stacking energy: -117.691
Base-Backbone interact. energy: -0.590
local terms energy: -128.791280
where:
bonds (distance) C4'-P energy: -28.013
bonds (distance) P-C4' energy: -30.035
flat angles C4'-P-C4' energy: -28.528
flat angles P-C4'-P energy: -10.332
tors. eta vs tors. theta energy: -31.882
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: 10, replica: 9
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -433.292813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.292813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.751831 (E_RNA)
where:
Base-Base interactions energy: -299.090
where: short stacking energy: -109.717
Base-Backbone interact. energy: 1.065
local terms energy: -135.727455
where:
bonds (distance) C4'-P energy: -31.168
bonds (distance) P-C4' energy: -26.812
flat angles C4'-P-C4' energy: -31.673
flat angles P-C4'-P energy: -20.021
tors. eta vs tors. theta energy: -26.053
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -554.484238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.484238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.675332 (E_RNA)
where:
Base-Base interactions energy: -380.487
where: short stacking energy: -155.811
Base-Backbone interact. energy: -0.755
local terms energy: -173.432915
where:
bonds (distance) C4'-P energy: -32.264
bonds (distance) P-C4' energy: -35.053
flat angles C4'-P-C4' energy: -35.973
flat angles P-C4'-P energy: -25.089
tors. eta vs tors. theta energy: -45.054
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -530.212087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.212087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.488741 (E_RNA)
where:
Base-Base interactions energy: -354.888
where: short stacking energy: -143.539
Base-Backbone interact. energy: -0.599
local terms energy: -175.001365
where:
bonds (distance) C4'-P energy: -32.377
bonds (distance) P-C4' energy: -38.122
flat angles C4'-P-C4' energy: -33.226
flat angles P-C4'-P energy: -30.297
tors. eta vs tors. theta energy: -40.979
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: 1
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -518.571114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.571114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.937753 (E_RNA)
where:
Base-Base interactions energy: -360.773
where: short stacking energy: -140.803
Base-Backbone interact. energy: -0.937
local terms energy: -158.228314
where:
bonds (distance) C4'-P energy: -32.800
bonds (distance) P-C4' energy: -27.437
flat angles C4'-P-C4' energy: -36.735
flat angles P-C4'-P energy: -23.159
tors. eta vs tors. theta energy: -38.097
Dist. restrs. and SS energy: 1.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -523.266492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.266492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.750975 (E_RNA)
where:
Base-Base interactions energy: -358.207
where: short stacking energy: -143.268
Base-Backbone interact. energy: -1.025
local terms energy: -164.519564
where:
bonds (distance) C4'-P energy: -30.219
bonds (distance) P-C4' energy: -31.593
flat angles C4'-P-C4' energy: -39.302
flat angles P-C4'-P energy: -22.512
tors. eta vs tors. theta energy: -40.893
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: 4
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -507.487880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.487880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.605445 (E_RNA)
where:
Base-Base interactions energy: -349.130
where: short stacking energy: -137.141
Base-Backbone interact. energy: -0.910
local terms energy: -158.564878
where:
bonds (distance) C4'-P energy: -28.339
bonds (distance) P-C4' energy: -31.132
flat angles C4'-P-C4' energy: -37.087
flat angles P-C4'-P energy: -21.274
tors. eta vs tors. theta energy: -40.732
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: 10
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -484.740853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.740853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.041194 (E_RNA)
where:
Base-Base interactions energy: -337.901
where: short stacking energy: -136.562
Base-Backbone interact. energy: 0.981
local terms energy: -148.120919
where:
bonds (distance) C4'-P energy: -29.947
bonds (distance) P-C4' energy: -26.489
flat angles C4'-P-C4' energy: -32.010
flat angles P-C4'-P energy: -22.745
tors. eta vs tors. theta energy: -36.930
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: 7, replica: 8
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -454.021352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.021352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.519277 (E_RNA)
where:
Base-Base interactions energy: -309.487
where: short stacking energy: -117.623
Base-Backbone interact. energy: -1.590
local terms energy: -143.442232
where:
bonds (distance) C4'-P energy: -28.823
bonds (distance) P-C4' energy: -29.232
flat angles C4'-P-C4' energy: -33.312
flat angles P-C4'-P energy: -20.851
tors. eta vs tors. theta energy: -31.225
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -458.194224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.194224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.548794 (E_RNA)
where:
Base-Base interactions energy: -311.809
where: short stacking energy: -134.549
Base-Backbone interact. energy: -0.915
local terms energy: -145.823876
where:
bonds (distance) C4'-P energy: -32.591
bonds (distance) P-C4' energy: -28.856
flat angles C4'-P-C4' energy: -26.633
flat angles P-C4'-P energy: -19.982
tors. eta vs tors. theta energy: -37.762
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: 9
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -424.332148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.332148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.454012 (E_RNA)
where:
Base-Base interactions energy: -300.898
where: short stacking energy: -120.335
Base-Backbone interact. energy: -0.540
local terms energy: -123.016037
where:
bonds (distance) C4'-P energy: -27.003
bonds (distance) P-C4' energy: -32.778
flat angles C4'-P-C4' energy: -23.415
flat angles P-C4'-P energy: -12.976
tors. eta vs tors. theta energy: -26.845
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: 3
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -420.818918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.818918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.363388 (E_RNA)
where:
Base-Base interactions energy: -286.892
where: short stacking energy: -109.660
Base-Backbone interact. energy: -0.416
local terms energy: -134.055407
where:
bonds (distance) C4'-P energy: -31.651
bonds (distance) P-C4' energy: -29.529
flat angles C4'-P-C4' energy: -24.777
flat angles P-C4'-P energy: -18.882
tors. eta vs tors. theta energy: -29.216
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: 1, replica: 6
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -542.961657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.961657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.394941 (E_RNA)
where:
Base-Base interactions energy: -380.203
where: short stacking energy: -149.567
Base-Backbone interact. energy: -0.166
local terms energy: -163.025431
where:
bonds (distance) C4'-P energy: -32.422
bonds (distance) P-C4' energy: -35.639
flat angles C4'-P-C4' energy: -29.669
flat angles P-C4'-P energy: -25.224
tors. eta vs tors. theta energy: -40.072
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: 1
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -530.176860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.176860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.015582 (E_RNA)
where:
Base-Base interactions energy: -367.235
where: short stacking energy: -154.415
Base-Backbone interact. energy: 0.339
local terms energy: -164.119922
where:
bonds (distance) C4'-P energy: -34.023
bonds (distance) P-C4' energy: -32.586
flat angles C4'-P-C4' energy: -31.361
flat angles P-C4'-P energy: -22.921
tors. eta vs tors. theta energy: -43.228
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -527.746677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.746677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.656347 (E_RNA)
where:
Base-Base interactions energy: -361.104
where: short stacking energy: -149.570
Base-Backbone interact. energy: -1.208
local terms energy: -166.344919
where:
bonds (distance) C4'-P energy: -37.705
bonds (distance) P-C4' energy: -29.044
flat angles C4'-P-C4' energy: -31.258
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -45.899
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: 4, replica: 5
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -506.026288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.026288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.997220 (E_RNA)
where:
Base-Base interactions energy: -347.164
where: short stacking energy: -134.465
Base-Backbone interact. energy: -1.030
local terms energy: -158.802508
where:
bonds (distance) C4'-P energy: -26.272
bonds (distance) P-C4' energy: -34.985
flat angles C4'-P-C4' energy: -35.262
flat angles P-C4'-P energy: -26.455
tors. eta vs tors. theta energy: -35.828
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -504.631923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.631923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.492996 (E_RNA)
where:
Base-Base interactions energy: -351.985
where: short stacking energy: -138.738
Base-Backbone interact. energy: -2.126
local terms energy: -151.382129
where:
bonds (distance) C4'-P energy: -27.009
bonds (distance) P-C4' energy: -30.803
flat angles C4'-P-C4' energy: -33.523
flat angles P-C4'-P energy: -18.177
tors. eta vs tors. theta energy: -41.870
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: 6, replica: 10
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -498.834504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.834504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.143686 (E_RNA)
where:
Base-Base interactions energy: -344.780
where: short stacking energy: -131.520
Base-Backbone interact. energy: -0.267
local terms energy: -154.096632
where:
bonds (distance) C4'-P energy: -28.721
bonds (distance) P-C4' energy: -34.216
flat angles C4'-P-C4' energy: -34.602
flat angles P-C4'-P energy: -21.711
tors. eta vs tors. theta energy: -34.847
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -443.519753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.519753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.393814 (E_RNA)
where:
Base-Base interactions energy: -302.607
where: short stacking energy: -117.517
Base-Backbone interact. energy: 0.797
local terms energy: -142.583675
where:
bonds (distance) C4'-P energy: -30.279
bonds (distance) P-C4' energy: -23.158
flat angles C4'-P-C4' energy: -30.321
flat angles P-C4'-P energy: -26.449
tors. eta vs tors. theta energy: -32.377
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -440.058396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.058396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.896128 (E_RNA)
where:
Base-Base interactions energy: -300.157
where: short stacking energy: -113.023
Base-Backbone interact. energy: -0.434
local terms energy: -140.305936
where:
bonds (distance) C4'-P energy: -25.752
bonds (distance) P-C4' energy: -30.183
flat angles C4'-P-C4' energy: -31.678
flat angles P-C4'-P energy: -22.532
tors. eta vs tors. theta energy: -30.160
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: 9, replica: 2
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -451.064160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.064160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.339172 (E_RNA)
where:
Base-Base interactions energy: -304.420
where: short stacking energy: -119.749
Base-Backbone interact. energy: 0.296
local terms energy: -147.215095
where:
bonds (distance) C4'-P energy: -29.516
bonds (distance) P-C4' energy: -34.971
flat angles C4'-P-C4' energy: -29.850
flat angles P-C4'-P energy: -25.497
tors. eta vs tors. theta energy: -27.381
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -423.216487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.216487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.788012 (E_RNA)
where:
Base-Base interactions energy: -290.779
where: short stacking energy: -115.735
Base-Backbone interact. energy: -0.640
local terms energy: -132.369689
where:
bonds (distance) C4'-P energy: -14.698
bonds (distance) P-C4' energy: -26.681
flat angles C4'-P-C4' energy: -32.958
flat angles P-C4'-P energy: -22.436
tors. eta vs tors. theta energy: -35.596
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -551.087173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.087173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.432265 (E_RNA)
where:
Base-Base interactions energy: -377.278
where: short stacking energy: -165.251
Base-Backbone interact. energy: -0.786
local terms energy: -173.367842
where:
bonds (distance) C4'-P energy: -36.203
bonds (distance) P-C4' energy: -32.072
flat angles C4'-P-C4' energy: -37.909
flat angles P-C4'-P energy: -24.293
tors. eta vs tors. theta energy: -42.892
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -541.774639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.774639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.604013 (E_RNA)
where:
Base-Base interactions energy: -371.326
where: short stacking energy: -155.268
Base-Backbone interact. energy: -0.159
local terms energy: -171.119076
where:
bonds (distance) C4'-P energy: -26.179
bonds (distance) P-C4' energy: -35.992
flat angles C4'-P-C4' energy: -36.976
flat angles P-C4'-P energy: -29.088
tors. eta vs tors. theta energy: -42.885
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: 3, replica: 7
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -524.039749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.039749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.475645 (E_RNA)
where:
Base-Base interactions energy: -355.662
where: short stacking energy: -136.857
Base-Backbone interact. energy: -0.702
local terms energy: -168.111439
where:
bonds (distance) C4'-P energy: -36.283
bonds (distance) P-C4' energy: -35.677
flat angles C4'-P-C4' energy: -38.229
flat angles P-C4'-P energy: -19.765
tors. eta vs tors. theta energy: -38.158
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: 5
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -534.454742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.454742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.380480 (E_RNA)
where:
Base-Base interactions energy: -367.541
where: short stacking energy: -141.234
Base-Backbone interact. energy: -0.651
local terms energy: -167.188982
where:
bonds (distance) C4'-P energy: -29.540
bonds (distance) P-C4' energy: -29.787
flat angles C4'-P-C4' energy: -40.126
flat angles P-C4'-P energy: -22.527
tors. eta vs tors. theta energy: -45.209
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -518.503486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.503486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.310739 (E_RNA)
where:
Base-Base interactions energy: -352.277
where: short stacking energy: -143.546
Base-Backbone interact. energy: -0.174
local terms energy: -166.859530
where:
bonds (distance) C4'-P energy: -33.087
bonds (distance) P-C4' energy: -34.743
flat angles C4'-P-C4' energy: -32.567
flat angles P-C4'-P energy: -22.172
tors. eta vs tors. theta energy: -44.290
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -507.926514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.926514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.102516 (E_RNA)
where:
Base-Base interactions energy: -358.525
where: short stacking energy: -146.575
Base-Backbone interact. energy: -0.176
local terms energy: -149.401725
where:
bonds (distance) C4'-P energy: -32.865
bonds (distance) P-C4' energy: -23.241
flat angles C4'-P-C4' energy: -35.077
flat angles P-C4'-P energy: -19.366
tors. eta vs tors. theta energy: -38.852
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: 9
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -467.857560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.857560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.381043 (E_RNA)
where:
Base-Base interactions energy: -338.219
where: short stacking energy: -139.309
Base-Backbone interact. energy: -1.163
local terms energy: -128.999489
where:
bonds (distance) C4'-P energy: -26.013
bonds (distance) P-C4' energy: -21.241
flat angles C4'-P-C4' energy: -27.762
flat angles P-C4'-P energy: -19.485
tors. eta vs tors. theta energy: -34.499
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: 86
Temperature: 1.250000
Total energy: -439.230763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.230763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.667395 (E_RNA)
where:
Base-Base interactions energy: -299.554
where: short stacking energy: -109.907
Base-Backbone interact. energy: -0.220
local terms energy: -139.893549
where:
bonds (distance) C4'-P energy: -21.569
bonds (distance) P-C4' energy: -34.198
flat angles C4'-P-C4' energy: -36.172
flat angles P-C4'-P energy: -16.083
tors. eta vs tors. theta energy: -31.872
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: 9, replica: 3
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -429.419454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.419454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.171159 (E_RNA)
where:
Base-Base interactions energy: -303.160
where: short stacking energy: -114.384
Base-Backbone interact. energy: -0.038
local terms energy: -126.973709
where:
bonds (distance) C4'-P energy: -25.976
bonds (distance) P-C4' energy: -26.519
flat angles C4'-P-C4' energy: -27.339
flat angles P-C4'-P energy: -17.983
tors. eta vs tors. theta energy: -29.156
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: 2
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -452.589070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.589070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.859462 (E_RNA)
where:
Base-Base interactions energy: -321.751
where: short stacking energy: -121.585
Base-Backbone interact. energy: 2.503
local terms energy: -133.612023
where:
bonds (distance) C4'-P energy: -27.122
bonds (distance) P-C4' energy: -31.265
flat angles C4'-P-C4' energy: -31.115
flat angles P-C4'-P energy: -12.315
tors. eta vs tors. theta energy: -31.795
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -541.999132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.999132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.375836 (E_RNA)
where:
Base-Base interactions energy: -372.740
where: short stacking energy: -150.218
Base-Backbone interact. energy: -1.004
local terms energy: -168.631098
where:
bonds (distance) C4'-P energy: -31.202
bonds (distance) P-C4' energy: -38.541
flat angles C4'-P-C4' energy: -35.177
flat angles P-C4'-P energy: -19.480
tors. eta vs tors. theta energy: -44.230
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -540.020165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.020165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.324972 (E_RNA)
where:
Base-Base interactions energy: -373.786
where: short stacking energy: -145.649
Base-Backbone interact. energy: -1.233
local terms energy: -165.306130
where:
bonds (distance) C4'-P energy: -32.317
bonds (distance) P-C4' energy: -29.096
flat angles C4'-P-C4' energy: -37.178
flat angles P-C4'-P energy: -28.906
tors. eta vs tors. theta energy: -37.808
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: 3, replica: 6
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -532.918207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.918207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.861435 (E_RNA)
where:
Base-Base interactions energy: -363.393
where: short stacking energy: -159.675
Base-Backbone interact. energy: -0.316
local terms energy: -170.152737
where:
bonds (distance) C4'-P energy: -34.931
bonds (distance) P-C4' energy: -33.482
flat angles C4'-P-C4' energy: -34.011
flat angles P-C4'-P energy: -23.682
tors. eta vs tors. theta energy: -44.047
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: 4, replica: 4
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -538.517431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.517431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.869549 (E_RNA)
where:
Base-Base interactions energy: -369.005
where: short stacking energy: -138.603
Base-Backbone interact. energy: -0.598
local terms energy: -169.266745
where:
bonds (distance) C4'-P energy: -35.951
bonds (distance) P-C4' energy: -34.176
flat angles C4'-P-C4' energy: -35.527
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: -41.747
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -526.350172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.350172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.149123 (E_RNA)
where:
Base-Base interactions energy: -357.833
where: short stacking energy: -141.199
Base-Backbone interact. energy: -1.215
local terms energy: -168.101224
where:
bonds (distance) C4'-P energy: -31.643
bonds (distance) P-C4' energy: -32.600
flat angles C4'-P-C4' energy: -36.085
flat angles P-C4'-P energy: -26.443
tors. eta vs tors. theta energy: -41.331
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: 6, replica: 10
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -484.799699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.799699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.472556 (E_RNA)
where:
Base-Base interactions energy: -342.207
where: short stacking energy: -136.878
Base-Backbone interact. energy: -1.364
local terms energy: -141.902271
where:
bonds (distance) C4'-P energy: -25.305
bonds (distance) P-C4' energy: -30.403
flat angles C4'-P-C4' energy: -33.916
flat angles P-C4'-P energy: -16.514
tors. eta vs tors. theta energy: -35.765
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -465.879933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.879933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.246866 (E_RNA)
where:
Base-Base interactions energy: -328.315
where: short stacking energy: -124.569
Base-Backbone interact. energy: -1.485
local terms energy: -136.446720
where:
bonds (distance) C4'-P energy: -24.038
bonds (distance) P-C4' energy: -29.590
flat angles C4'-P-C4' energy: -25.011
flat angles P-C4'-P energy: -25.366
tors. eta vs tors. theta energy: -32.442
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: 3
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -431.928739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.928739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.186809 (E_RNA)
where:
Base-Base interactions energy: -299.730
where: short stacking energy: -123.674
Base-Backbone interact. energy: -0.651
local terms energy: -131.805603
where:
bonds (distance) C4'-P energy: -32.971
bonds (distance) P-C4' energy: -26.931
flat angles C4'-P-C4' energy: -20.381
flat angles P-C4'-P energy: -20.714
tors. eta vs tors. theta energy: -30.809
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: 87
Temperature: 1.300000
Total energy: -447.558059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.558059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.389741 (E_RNA)
where:
Base-Base interactions energy: -311.954
where: short stacking energy: -129.090
Base-Backbone interact. energy: -0.348
local terms energy: -136.087214
where:
bonds (distance) C4'-P energy: -30.587
bonds (distance) P-C4' energy: -30.229
flat angles C4'-P-C4' energy: -27.560
flat angles P-C4'-P energy: -16.856
tors. eta vs tors. theta energy: -30.855
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -486.589149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.589149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.406160 (E_RNA)
where:
Base-Base interactions energy: -340.109
where: short stacking energy: -142.432
Base-Backbone interact. energy: 0.963
local terms energy: -148.260180
where:
bonds (distance) C4'-P energy: -34.371
bonds (distance) P-C4' energy: -20.958
flat angles C4'-P-C4' energy: -34.032
flat angles P-C4'-P energy: -22.144
tors. eta vs tors. theta energy: -36.755
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -554.855972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.855972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.237393 (E_RNA)
where:
Base-Base interactions energy: -371.470
where: short stacking energy: -148.501
Base-Backbone interact. energy: -0.590
local terms energy: -183.177225
where:
bonds (distance) C4'-P energy: -36.710
bonds (distance) P-C4' energy: -34.450
flat angles C4'-P-C4' energy: -41.555
flat angles P-C4'-P energy: -23.603
tors. eta vs tors. theta energy: -46.859
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: 88
Temperature: 0.950000
Total energy: -547.700887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.700887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.918364 (E_RNA)
where:
Base-Base interactions energy: -381.210
where: short stacking energy: -155.381
Base-Backbone interact. energy: 2.781
local terms energy: -169.489618
where:
bonds (distance) C4'-P energy: -37.353
bonds (distance) P-C4' energy: -34.698
flat angles C4'-P-C4' energy: -33.988
flat angles P-C4'-P energy: -25.446
tors. eta vs tors. theta energy: -38.003
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: 3, replica: 6
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -521.696469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.696469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.769392 (E_RNA)
where:
Base-Base interactions energy: -366.093
where: short stacking energy: -152.136
Base-Backbone interact. energy: -0.553
local terms energy: -155.122653
where:
bonds (distance) C4'-P energy: -32.214
bonds (distance) P-C4' energy: -34.682
flat angles C4'-P-C4' energy: -39.744
flat angles P-C4'-P energy: -14.351
tors. eta vs tors. theta energy: -34.132
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: 4, replica: 4
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -514.850427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.850427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.575782 (E_RNA)
where:
Base-Base interactions energy: -353.809
where: short stacking energy: -142.656
Base-Backbone interact. energy: -0.396
local terms energy: -161.371127
where:
bonds (distance) C4'-P energy: -29.281
bonds (distance) P-C4' energy: -35.468
flat angles C4'-P-C4' energy: -33.002
flat angles P-C4'-P energy: -18.528
tors. eta vs tors. theta energy: -45.092
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: 5
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -505.935415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.935415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.429999 (E_RNA)
where:
Base-Base interactions energy: -356.592
where: short stacking energy: -144.303
Base-Backbone interact. energy: 3.378
local terms energy: -153.216796
where:
bonds (distance) C4'-P energy: -28.795
bonds (distance) P-C4' energy: -28.698
flat angles C4'-P-C4' energy: -40.361
flat angles P-C4'-P energy: -13.405
tors. eta vs tors. theta energy: -41.957
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -474.073999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.073999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.439260 (E_RNA)
where:
Base-Base interactions energy: -324.013
where: short stacking energy: -128.521
Base-Backbone interact. energy: -0.140
local terms energy: -150.286784
where:
bonds (distance) C4'-P energy: -26.945
bonds (distance) P-C4' energy: -32.828
flat angles C4'-P-C4' energy: -35.462
flat angles P-C4'-P energy: -16.891
tors. eta vs tors. theta energy: -38.161
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -465.148479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.148479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.915025 (E_RNA)
where:
Base-Base interactions energy: -316.835
where: short stacking energy: -128.603
Base-Backbone interact. energy: -0.860
local terms energy: -148.219772
where:
bonds (distance) C4'-P energy: -32.791
bonds (distance) P-C4' energy: -30.743
flat angles C4'-P-C4' energy: -35.539
flat angles P-C4'-P energy: -15.775
tors. eta vs tors. theta energy: -33.372
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: 8, replica: 3
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -425.865346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.865346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.068973 (E_RNA)
where:
Base-Base interactions energy: -309.271
where: short stacking energy: -114.641
Base-Backbone interact. energy: -0.596
local terms energy: -116.202278
where:
bonds (distance) C4'-P energy: -19.583
bonds (distance) P-C4' energy: -26.282
flat angles C4'-P-C4' energy: -31.497
flat angles P-C4'-P energy: -12.025
tors. eta vs tors. theta energy: -26.814
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -428.728431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.728431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.551224 (E_RNA)
where:
Base-Base interactions energy: -314.928
where: short stacking energy: -113.332
Base-Backbone interact. energy: 0.934
local terms energy: -115.557507
where:
bonds (distance) C4'-P energy: -18.237
bonds (distance) P-C4' energy: -30.012
flat angles C4'-P-C4' energy: -26.467
flat angles P-C4'-P energy: -9.127
tors. eta vs tors. theta energy: -31.714
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: 8
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -422.978009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.978009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.210015 (E_RNA)
where:
Base-Base interactions energy: -289.779
where: short stacking energy: -111.560
Base-Backbone interact. energy: -0.595
local terms energy: -132.836363
where:
bonds (distance) C4'-P energy: -30.704
bonds (distance) P-C4' energy: -25.497
flat angles C4'-P-C4' energy: -27.512
flat angles P-C4'-P energy: -18.463
tors. eta vs tors. theta energy: -30.661
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: 1
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -557.722112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.722112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.064960 (E_RNA)
where:
Base-Base interactions energy: -382.612
where: short stacking energy: -155.546
Base-Backbone interact. energy: -0.137
local terms energy: -175.316138
where:
bonds (distance) C4'-P energy: -31.422
bonds (distance) P-C4' energy: -33.908
flat angles C4'-P-C4' energy: -37.791
flat angles P-C4'-P energy: -24.870
tors. eta vs tors. theta energy: -47.325
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -542.298152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.298152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.487025 (E_RNA)
where:
Base-Base interactions energy: -378.195
where: short stacking energy: -145.233
Base-Backbone interact. energy: -1.086
local terms energy: -163.206137
where:
bonds (distance) C4'-P energy: -33.526
bonds (distance) P-C4' energy: -32.700
flat angles C4'-P-C4' energy: -31.074
flat angles P-C4'-P energy: -22.246
tors. eta vs tors. theta energy: -43.660
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: 89
Temperature: 1.000000
Total energy: -533.560231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.560231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.104804 (E_RNA)
where:
Base-Base interactions energy: -375.585
where: short stacking energy: -156.588
Base-Backbone interact. energy: -0.289
local terms energy: -158.230314
where:
bonds (distance) C4'-P energy: -27.113
bonds (distance) P-C4' energy: -32.930
flat angles C4'-P-C4' energy: -36.896
flat angles P-C4'-P energy: -16.334
tors. eta vs tors. theta energy: -44.957
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -517.887081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.887081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.408710 (E_RNA)
where:
Base-Base interactions energy: -359.103
where: short stacking energy: -143.043
Base-Backbone interact. energy: -0.945
local terms energy: -158.360514
where:
bonds (distance) C4'-P energy: -31.959
bonds (distance) P-C4' energy: -34.380
flat angles C4'-P-C4' energy: -33.761
flat angles P-C4'-P energy: -18.912
tors. eta vs tors. theta energy: -39.349
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -499.631716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.631716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.078944 (E_RNA)
where:
Base-Base interactions energy: -341.653
where: short stacking energy: -135.691
Base-Backbone interact. energy: -0.659
local terms energy: -157.766935
where:
bonds (distance) C4'-P energy: -30.812
bonds (distance) P-C4' energy: -30.542
flat angles C4'-P-C4' energy: -29.826
flat angles P-C4'-P energy: -24.590
tors. eta vs tors. theta energy: -41.997
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: 9
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -485.723698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.723698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.709794 (E_RNA)
where:
Base-Base interactions energy: -331.785
where: short stacking energy: -144.484
Base-Backbone interact. energy: -0.726
local terms energy: -155.198887
where:
bonds (distance) C4'-P energy: -33.283
bonds (distance) P-C4' energy: -29.718
flat angles C4'-P-C4' energy: -26.469
flat angles P-C4'-P energy: -22.935
tors. eta vs tors. theta energy: -42.794
Dist. restrs. and SS energy: 1.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -471.873505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.873505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.252209 (E_RNA)
where:
Base-Base interactions energy: -331.697
where: short stacking energy: -132.604
Base-Backbone interact. energy: -0.701
local terms energy: -139.854484
where:
bonds (distance) C4'-P energy: -22.384
bonds (distance) P-C4' energy: -33.286
flat angles C4'-P-C4' energy: -32.290
flat angles P-C4'-P energy: -13.601
tors. eta vs tors. theta energy: -38.293
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -432.093990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.093990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.680302 (E_RNA)
where:
Base-Base interactions energy: -301.601
where: short stacking energy: -125.858
Base-Backbone interact. energy: -2.259
local terms energy: -128.820158
where:
bonds (distance) C4'-P energy: -29.147
bonds (distance) P-C4' energy: -21.970
flat angles C4'-P-C4' energy: -32.588
flat angles P-C4'-P energy: -15.933
tors. eta vs tors. theta energy: -29.182
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -444.938406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.938406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.235690 (E_RNA)
where:
Base-Base interactions energy: -313.583
where: short stacking energy: -118.938
Base-Backbone interact. energy: 1.563
local terms energy: -133.215352
where:
bonds (distance) C4'-P energy: -26.569
bonds (distance) P-C4' energy: -30.272
flat angles C4'-P-C4' energy: -18.808
flat angles P-C4'-P energy: -23.190
tors. eta vs tors. theta energy: -34.377
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -439.684242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.684242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.597282 (E_RNA)
where:
Base-Base interactions energy: -300.530
where: short stacking energy: -114.705
Base-Backbone interact. energy: -0.898
local terms energy: -139.169285
where:
bonds (distance) C4'-P energy: -24.924
bonds (distance) P-C4' energy: -34.433
flat angles C4'-P-C4' energy: -25.929
flat angles P-C4'-P energy: -16.727
tors. eta vs tors. theta energy: -37.157
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -555.170298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.170298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.434316 (E_RNA)
where:
Base-Base interactions energy: -376.604
where: short stacking energy: -159.040
Base-Backbone interact. energy: -1.646
local terms energy: -177.184278
where:
bonds (distance) C4'-P energy: -35.580
bonds (distance) P-C4' energy: -34.017
flat angles C4'-P-C4' energy: -41.035
flat angles P-C4'-P energy: -23.405
tors. eta vs tors. theta energy: -43.147
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: 2, replica: 6
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -538.087737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.087737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.292175 (E_RNA)
where:
Base-Base interactions energy: -364.669
where: short stacking energy: -143.473
Base-Backbone interact. energy: -0.271
local terms energy: -173.352728
where:
bonds (distance) C4'-P energy: -32.460
bonds (distance) P-C4' energy: -29.718
flat angles C4'-P-C4' energy: -36.437
flat angles P-C4'-P energy: -30.280
tors. eta vs tors. theta energy: -44.457
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -528.844503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.844503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.453613 (E_RNA)
where:
Base-Base interactions energy: -356.446
where: short stacking energy: -143.184
Base-Backbone interact. energy: 0.273
local terms energy: -173.280758
where:
bonds (distance) C4'-P energy: -36.240
bonds (distance) P-C4' energy: -36.871
flat angles C4'-P-C4' energy: -32.844
flat angles P-C4'-P energy: -24.564
tors. eta vs tors. theta energy: -42.762
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: 7
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -518.612658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.612658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.851055 (E_RNA)
where:
Base-Base interactions energy: -366.304
where: short stacking energy: -152.203
Base-Backbone interact. energy: -0.152
local terms energy: -153.395119
where:
bonds (distance) C4'-P energy: -31.984
bonds (distance) P-C4' energy: -30.267
flat angles C4'-P-C4' energy: -28.706
flat angles P-C4'-P energy: -19.803
tors. eta vs tors. theta energy: -42.634
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -492.497923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.497923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.745797 (E_RNA)
where:
Base-Base interactions energy: -342.527
where: short stacking energy: -141.526
Base-Backbone interact. energy: -0.762
local terms energy: -149.456097
where:
bonds (distance) C4'-P energy: -29.149
bonds (distance) P-C4' energy: -26.675
flat angles C4'-P-C4' energy: -36.059
flat angles P-C4'-P energy: -19.892
tors. eta vs tors. theta energy: -37.681
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: 5
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -484.230433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.230433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.701647 (E_RNA)
where:
Base-Base interactions energy: -343.888
where: short stacking energy: -130.878
Base-Backbone interact. energy: -1.733
local terms energy: -139.081368
where:
bonds (distance) C4'-P energy: -22.578
bonds (distance) P-C4' energy: -27.620
flat angles C4'-P-C4' energy: -34.702
flat angles P-C4'-P energy: -17.630
tors. eta vs tors. theta energy: -36.552
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: 7, replica: 3
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -462.372829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.372829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.659331 (E_RNA)
where:
Base-Base interactions energy: -332.040
where: short stacking energy: -140.968
Base-Backbone interact. energy: -0.869
local terms energy: -129.750806
where:
bonds (distance) C4'-P energy: -19.793
bonds (distance) P-C4' energy: -21.921
flat angles C4'-P-C4' energy: -35.519
flat angles P-C4'-P energy: -16.090
tors. eta vs tors. theta energy: -36.428
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: 10
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -464.757286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.757286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.253617 (E_RNA)
where:
Base-Base interactions energy: -330.125
where: short stacking energy: -125.604
Base-Backbone interact. energy: -1.416
local terms energy: -133.712760
where:
bonds (distance) C4'-P energy: -22.044
bonds (distance) P-C4' energy: -24.508
flat angles C4'-P-C4' energy: -33.777
flat angles P-C4'-P energy: -20.712
tors. eta vs tors. theta energy: -32.672
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: 2
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -458.705380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.705380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.931022 (E_RNA)
where:
Base-Base interactions energy: -313.462
where: short stacking energy: -123.806
Base-Backbone interact. energy: -0.942
local terms energy: -144.526940
where:
bonds (distance) C4'-P energy: -30.309
bonds (distance) P-C4' energy: -29.245
flat angles C4'-P-C4' energy: -34.737
flat angles P-C4'-P energy: -19.286
tors. eta vs tors. theta energy: -30.950
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: 10, replica: 8
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -426.788062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.788062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.116780 (E_RNA)
where:
Base-Base interactions energy: -305.596
where: short stacking energy: -131.931
Base-Backbone interact. energy: -0.500
local terms energy: -121.020420
where:
bonds (distance) C4'-P energy: -28.751
bonds (distance) P-C4' energy: -25.520
flat angles C4'-P-C4' energy: -22.444
flat angles P-C4'-P energy: -14.209
tors. eta vs tors. theta energy: -30.097
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: 1, replica: 1
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -556.054105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.054105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.351278 (E_RNA)
where:
Base-Base interactions energy: -384.467
where: short stacking energy: -154.537
Base-Backbone interact. energy: -0.896
local terms energy: -170.988290
where:
bonds (distance) C4'-P energy: -33.148
bonds (distance) P-C4' energy: -26.802
flat angles C4'-P-C4' energy: -38.401
flat angles P-C4'-P energy: -24.491
tors. eta vs tors. theta energy: -48.145
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -546.143714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.143714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.566044 (E_RNA)
where:
Base-Base interactions energy: -382.668
where: short stacking energy: -154.883
Base-Backbone interact. energy: -1.466
local terms energy: -162.432166
where:
bonds (distance) C4'-P energy: -25.734
bonds (distance) P-C4' energy: -37.468
flat angles C4'-P-C4' energy: -31.508
flat angles P-C4'-P energy: -27.499
tors. eta vs tors. theta energy: -40.223
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -537.526385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.526385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.063781 (E_RNA)
where:
Base-Base interactions energy: -371.317
where: short stacking energy: -154.480
Base-Backbone interact. energy: 0.663
local terms energy: -167.409727
where:
bonds (distance) C4'-P energy: -34.951
bonds (distance) P-C4' energy: -28.788
flat angles C4'-P-C4' energy: -30.496
flat angles P-C4'-P energy: -28.350
tors. eta vs tors. theta energy: -44.824
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: 4, replica: 7
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -538.480687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.480687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.995250 (E_RNA)
where:
Base-Base interactions energy: -371.500
where: short stacking energy: -140.378
Base-Backbone interact. energy: -2.174
local terms energy: -165.320988
where:
bonds (distance) C4'-P energy: -27.679
bonds (distance) P-C4' energy: -29.993
flat angles C4'-P-C4' energy: -39.008
flat angles P-C4'-P energy: -25.776
tors. eta vs tors. theta energy: -42.865
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -491.097007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.097007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.695851 (E_RNA)
where:
Base-Base interactions energy: -340.665
where: short stacking energy: -133.718
Base-Backbone interact. energy: -0.060
local terms energy: -150.971060
where:
bonds (distance) C4'-P energy: -27.658
bonds (distance) P-C4' energy: -27.601
flat angles C4'-P-C4' energy: -34.600
flat angles P-C4'-P energy: -21.352
tors. eta vs tors. theta energy: -39.759
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: 3
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -469.570341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.570341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.837030 (E_RNA)
where:
Base-Base interactions energy: -312.259
where: short stacking energy: -126.215
Base-Backbone interact. energy: -1.285
local terms energy: -156.293424
where:
bonds (distance) C4'-P energy: -31.329
bonds (distance) P-C4' energy: -35.456
flat angles C4'-P-C4' energy: -29.808
flat angles P-C4'-P energy: -19.959
tors. eta vs tors. theta energy: -39.742
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: 5
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -490.870944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.870944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.625967 (E_RNA)
where:
Base-Base interactions energy: -342.624
where: short stacking energy: -136.820
Base-Backbone interact. energy: 1.241
local terms energy: -150.242763
where:
bonds (distance) C4'-P energy: -22.799
bonds (distance) P-C4' energy: -36.086
flat angles C4'-P-C4' energy: -34.657
flat angles P-C4'-P energy: -18.116
tors. eta vs tors. theta energy: -38.584
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -472.084113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.084113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.405320 (E_RNA)
where:
Base-Base interactions energy: -325.812
where: short stacking energy: -129.624
Base-Backbone interact. energy: -0.673
local terms energy: -145.920170
where:
bonds (distance) C4'-P energy: -28.630
bonds (distance) P-C4' energy: -31.585
flat angles C4'-P-C4' energy: -33.263
flat angles P-C4'-P energy: -15.735
tors. eta vs tors. theta energy: -36.708
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: 91
Temperature: 1.300000
Total energy: -457.688653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.688653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.310395 (E_RNA)
where:
Base-Base interactions energy: -324.676
where: short stacking energy: -133.925
Base-Backbone interact. energy: 0.362
local terms energy: -133.996631
where:
bonds (distance) C4'-P energy: -33.896
bonds (distance) P-C4' energy: -20.715
flat angles C4'-P-C4' energy: -28.532
flat angles P-C4'-P energy: -19.405
tors. eta vs tors. theta energy: -31.449
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: 8
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -413.191364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.191364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.660263 (E_RNA)
where:
Base-Base interactions energy: -289.185
where: short stacking energy: -107.184
Base-Backbone interact. energy: -0.807
local terms energy: -123.668324
where:
bonds (distance) C4'-P energy: -31.875
bonds (distance) P-C4' energy: -24.294
flat angles C4'-P-C4' energy: -21.985
flat angles P-C4'-P energy: -16.872
tors. eta vs tors. theta energy: -28.643
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: 1, replica: 6
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -554.940338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.940338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.205775 (E_RNA)
where:
Base-Base interactions energy: -379.808
where: short stacking energy: -149.461
Base-Backbone interact. energy: -0.571
local terms energy: -174.826728
where:
bonds (distance) C4'-P energy: -33.487
bonds (distance) P-C4' energy: -33.901
flat angles C4'-P-C4' energy: -38.574
flat angles P-C4'-P energy: -23.490
tors. eta vs tors. theta energy: -45.374
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -522.569019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.569019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.010086 (E_RNA)
where:
Base-Base interactions energy: -352.585
where: short stacking energy: -152.795
Base-Backbone interact. energy: 1.216
local terms energy: -171.641937
where:
bonds (distance) C4'-P energy: -34.883
bonds (distance) P-C4' energy: -35.315
flat angles C4'-P-C4' energy: -39.492
flat angles P-C4'-P energy: -22.171
tors. eta vs tors. theta energy: -39.781
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: 7
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -547.519108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.519108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.073292 (E_RNA)
where:
Base-Base interactions energy: -378.170
where: short stacking energy: -145.170
Base-Backbone interact. energy: -1.909
local terms energy: -167.994557
where:
bonds (distance) C4'-P energy: -35.311
bonds (distance) P-C4' energy: -30.247
flat angles C4'-P-C4' energy: -37.869
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -42.007
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -520.159255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.159255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.883038 (E_RNA)
where:
Base-Base interactions energy: -367.264
where: short stacking energy: -139.740
Base-Backbone interact. energy: -0.746
local terms energy: -153.873700
where:
bonds (distance) C4'-P energy: -25.302
bonds (distance) P-C4' energy: -33.184
flat angles C4'-P-C4' energy: -34.758
flat angles P-C4'-P energy: -21.136
tors. eta vs tors. theta energy: -39.493
Dist. restrs. and SS energy: 1.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -467.651708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.651708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.934659 (E_RNA)
where:
Base-Base interactions energy: -313.756
where: short stacking energy: -128.011
Base-Backbone interact. energy: -0.036
local terms energy: -154.143152
where:
bonds (distance) C4'-P energy: -33.346
bonds (distance) P-C4' energy: -29.385
flat angles C4'-P-C4' energy: -37.080
flat angles P-C4'-P energy: -21.152
tors. eta vs tors. theta energy: -33.180
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: 6, replica: 9
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -478.389406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.389406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.730703 (E_RNA)
where:
Base-Base interactions energy: -327.313
where: short stacking energy: -124.597
Base-Backbone interact. energy: -0.987
local terms energy: -150.430398
where:
bonds (distance) C4'-P energy: -31.560
bonds (distance) P-C4' energy: -34.676
flat angles C4'-P-C4' energy: -36.426
flat angles P-C4'-P energy: -15.343
tors. eta vs tors. theta energy: -32.426
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: 5
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -476.350739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.350739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.026591 (E_RNA)
where:
Base-Base interactions energy: -333.147
where: short stacking energy: -129.956
Base-Backbone interact. energy: -0.948
local terms energy: -142.931557
where:
bonds (distance) C4'-P energy: -29.541
bonds (distance) P-C4' energy: -21.429
flat angles C4'-P-C4' energy: -34.291
flat angles P-C4'-P energy: -21.933
tors. eta vs tors. theta energy: -35.738
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -460.169605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.169605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.566455 (E_RNA)
where:
Base-Base interactions energy: -314.548
where: short stacking energy: -126.736
Base-Backbone interact. energy: -1.464
local terms energy: -144.554643
where:
bonds (distance) C4'-P energy: -36.887
bonds (distance) P-C4' energy: -16.238
flat angles C4'-P-C4' energy: -29.828
flat angles P-C4'-P energy: -25.243
tors. eta vs tors. theta energy: -36.358
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: 9, replica: 2
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -437.967392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.967392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.253125 (E_RNA)
where:
Base-Base interactions energy: -319.199
where: short stacking energy: -127.182
Base-Backbone interact. energy: 6.159
local terms energy: -125.213388
where:
bonds (distance) C4'-P energy: -27.599
bonds (distance) P-C4' energy: -32.476
flat angles C4'-P-C4' energy: -26.279
flat angles P-C4'-P energy: -6.666
tors. eta vs tors. theta energy: -32.194
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: 8
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -434.492126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.492126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.842604 (E_RNA)
where:
Base-Base interactions energy: -305.615
where: short stacking energy: -121.204
Base-Backbone interact. energy: -0.247
local terms energy: -128.980287
where:
bonds (distance) C4'-P energy: -29.889
bonds (distance) P-C4' energy: -25.638
flat angles C4'-P-C4' energy: -20.769
flat angles P-C4'-P energy: -22.186
tors. eta vs tors. theta energy: -30.498
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: 1, replica: 6
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -549.938552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.938552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.501330 (E_RNA)
where:
Base-Base interactions energy: -389.097
where: short stacking energy: -163.110
Base-Backbone interact. energy: -0.875
local terms energy: -160.529536
where:
bonds (distance) C4'-P energy: -33.859
bonds (distance) P-C4' energy: -26.453
flat angles C4'-P-C4' energy: -34.380
flat angles P-C4'-P energy: -20.883
tors. eta vs tors. theta energy: -44.956
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -555.365035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.365035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.095863 (E_RNA)
where:
Base-Base interactions energy: -383.344
where: short stacking energy: -152.313
Base-Backbone interact. energy: -0.361
local terms energy: -172.391038
where:
bonds (distance) C4'-P energy: -31.090
bonds (distance) P-C4' energy: -38.328
flat angles C4'-P-C4' energy: -38.147
flat angles P-C4'-P energy: -17.909
tors. eta vs tors. theta energy: -46.917
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: 3, replica: 1
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -523.826610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.826610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.012868 (E_RNA)
where:
Base-Base interactions energy: -349.564
where: short stacking energy: -139.495
Base-Backbone interact. energy: -0.862
local terms energy: -173.586123
where:
bonds (distance) C4'-P energy: -33.357
bonds (distance) P-C4' energy: -36.583
flat angles C4'-P-C4' energy: -35.786
flat angles P-C4'-P energy: -23.422
tors. eta vs tors. theta energy: -44.438
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -500.994766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.994766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.503118 (E_RNA)
where:
Base-Base interactions energy: -348.383
where: short stacking energy: -136.664
Base-Backbone interact. energy: -0.009
local terms energy: -153.111790
where:
bonds (distance) C4'-P energy: -27.152
bonds (distance) P-C4' energy: -32.025
flat angles C4'-P-C4' energy: -36.092
flat angles P-C4'-P energy: -17.594
tors. eta vs tors. theta energy: -40.250
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -462.587269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.587269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.418022 (E_RNA)
where:
Base-Base interactions energy: -309.476
where: short stacking energy: -127.717
Base-Backbone interact. energy: -0.727
local terms energy: -153.215738
where:
bonds (distance) C4'-P energy: -35.801
bonds (distance) P-C4' energy: -33.184
flat angles C4'-P-C4' energy: -27.775
flat angles P-C4'-P energy: -22.171
tors. eta vs tors. theta energy: -34.284
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: 5
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -487.188418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.188418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.421252 (E_RNA)
where:
Base-Base interactions energy: -338.774
where: short stacking energy: -136.634
Base-Backbone interact. energy: 0.046
local terms energy: -148.693370
where:
bonds (distance) C4'-P energy: -28.648
bonds (distance) P-C4' energy: -21.213
flat angles C4'-P-C4' energy: -38.221
flat angles P-C4'-P energy: -23.189
tors. eta vs tors. theta energy: -37.422
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: 7, replica: 9
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -482.691373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.691373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.079834 (E_RNA)
where:
Base-Base interactions energy: -333.654
where: short stacking energy: -122.846
Base-Backbone interact. energy: 0.647
local terms energy: -150.073296
where:
bonds (distance) C4'-P energy: -33.964
bonds (distance) P-C4' energy: -32.916
flat angles C4'-P-C4' energy: -28.103
flat angles P-C4'-P energy: -21.382
tors. eta vs tors. theta energy: -33.707
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: 10
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -461.672136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.672136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.996945 (E_RNA)
where:
Base-Base interactions energy: -314.644
where: short stacking energy: -134.175
Base-Backbone interact. energy: -0.461
local terms energy: -146.891655
where:
bonds (distance) C4'-P energy: -31.941
bonds (distance) P-C4' energy: -31.009
flat angles C4'-P-C4' energy: -29.435
flat angles P-C4'-P energy: -23.802
tors. eta vs tors. theta energy: -30.706
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: 9, replica: 2
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -443.717084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.717084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.539532 (E_RNA)
where:
Base-Base interactions energy: -308.909
where: short stacking energy: -126.398
Base-Backbone interact. energy: 2.117
local terms energy: -137.747452
where:
bonds (distance) C4'-P energy: -24.887
bonds (distance) P-C4' energy: -27.731
flat angles C4'-P-C4' energy: -32.890
flat angles P-C4'-P energy: -12.390
tors. eta vs tors. theta energy: -39.849
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: 10, replica: 8
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -398.874538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.874538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.397166 (E_RNA)
where:
Base-Base interactions energy: -275.257
where: short stacking energy: -94.321
Base-Backbone interact. energy: -0.313
local terms energy: -123.827417
where:
bonds (distance) C4'-P energy: -24.714
bonds (distance) P-C4' energy: -28.131
flat angles C4'-P-C4' energy: -32.474
flat angles P-C4'-P energy: -19.172
tors. eta vs tors. theta energy: -19.336
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: 1, replica: 7
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -563.124799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.124799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.318672 (E_RNA)
where:
Base-Base interactions energy: -385.072
where: short stacking energy: -154.666
Base-Backbone interact. energy: -0.029
local terms energy: -178.217995
where:
bonds (distance) C4'-P energy: -37.025
bonds (distance) P-C4' energy: -35.273
flat angles C4'-P-C4' energy: -37.435
flat angles P-C4'-P energy: -24.629
tors. eta vs tors. theta energy: -43.855
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: 6
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -542.978223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.978223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.560606 (E_RNA)
where:
Base-Base interactions energy: -383.025
where: short stacking energy: -163.121
Base-Backbone interact. energy: -0.648
local terms energy: -159.888378
where:
bonds (distance) C4'-P energy: -32.081
bonds (distance) P-C4' energy: -37.381
flat angles C4'-P-C4' energy: -31.690
flat angles P-C4'-P energy: -18.701
tors. eta vs tors. theta energy: -40.036
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: 3, replica: 1
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -524.238662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.238662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.656022 (E_RNA)
where:
Base-Base interactions energy: -354.891
where: short stacking energy: -159.486
Base-Backbone interact. energy: -1.647
local terms energy: -168.117790
where:
bonds (distance) C4'-P energy: -26.329
bonds (distance) P-C4' energy: -39.950
flat angles C4'-P-C4' energy: -28.993
flat angles P-C4'-P energy: -25.160
tors. eta vs tors. theta energy: -47.686
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: 94
Temperature: 1.050000
Total energy: -515.657781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.657781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.888527 (E_RNA)
where:
Base-Base interactions energy: -354.664
where: short stacking energy: -148.992
Base-Backbone interact. energy: 0.475
local terms energy: -161.700078
where:
bonds (distance) C4'-P energy: -27.365
bonds (distance) P-C4' energy: -35.630
flat angles C4'-P-C4' energy: -34.279
flat angles P-C4'-P energy: -19.758
tors. eta vs tors. theta energy: -44.669
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -498.181968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.181968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.872416 (E_RNA)
where:
Base-Base interactions energy: -347.578
where: short stacking energy: -144.215
Base-Backbone interact. energy: -1.023
local terms energy: -151.272164
where:
bonds (distance) C4'-P energy: -23.889
bonds (distance) P-C4' energy: -26.970
flat angles C4'-P-C4' energy: -32.310
flat angles P-C4'-P energy: -24.957
tors. eta vs tors. theta energy: -43.146
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: 3
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -462.071346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.071346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.371770 (E_RNA)
where:
Base-Base interactions energy: -310.092
where: short stacking energy: -111.457
Base-Backbone interact. energy: -0.852
local terms energy: -151.428615
where:
bonds (distance) C4'-P energy: -29.138
bonds (distance) P-C4' energy: -37.857
flat angles C4'-P-C4' energy: -27.861
flat angles P-C4'-P energy: -21.562
tors. eta vs tors. theta energy: -35.010
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: 7, replica: 10
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -456.869037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.869037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.251107 (E_RNA)
where:
Base-Base interactions energy: -332.513
where: short stacking energy: -123.343
Base-Backbone interact. energy: -0.279
local terms energy: -124.459055
where:
bonds (distance) C4'-P energy: -26.571
bonds (distance) P-C4' energy: -33.765
flat angles C4'-P-C4' energy: -20.848
flat angles P-C4'-P energy: -15.271
tors. eta vs tors. theta energy: -28.004
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: 8, replica: 9
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -462.596991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.596991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.000295 (E_RNA)
where:
Base-Base interactions energy: -317.079
where: short stacking energy: -125.958
Base-Backbone interact. energy: -1.016
local terms energy: -144.905757
where:
bonds (distance) C4'-P energy: -22.356
bonds (distance) P-C4' energy: -30.617
flat angles C4'-P-C4' energy: -36.482
flat angles P-C4'-P energy: -22.712
tors. eta vs tors. theta energy: -32.740
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -417.846248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.846248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.109539 (E_RNA)
where:
Base-Base interactions energy: -301.533
where: short stacking energy: -113.486
Base-Backbone interact. energy: 1.941
local terms energy: -123.517631
where:
bonds (distance) C4'-P energy: -17.679
bonds (distance) P-C4' energy: -19.738
flat angles C4'-P-C4' energy: -26.840
flat angles P-C4'-P energy: -29.230
tors. eta vs tors. theta energy: -30.031
Dist. restrs. and SS energy: 5.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -423.223737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.223737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.523304 (E_RNA)
where:
Base-Base interactions energy: -296.553
where: short stacking energy: -100.663
Base-Backbone interact. energy: 0.011
local terms energy: -126.980931
where:
bonds (distance) C4'-P energy: -23.112
bonds (distance) P-C4' energy: -31.730
flat angles C4'-P-C4' energy: -29.206
flat angles P-C4'-P energy: -13.216
tors. eta vs tors. theta energy: -29.718
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: 7
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -554.786182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.786182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.588477 (E_RNA)
where:
Base-Base interactions energy: -379.290
where: short stacking energy: -156.556
Base-Backbone interact. energy: 1.128
local terms energy: -177.426609
where:
bonds (distance) C4'-P energy: -31.785
bonds (distance) P-C4' energy: -36.190
flat angles C4'-P-C4' energy: -33.729
flat angles P-C4'-P energy: -29.687
tors. eta vs tors. theta energy: -46.035
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: 2, replica: 1
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -535.910957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.910957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.015061 (E_RNA)
where:
Base-Base interactions energy: -362.912
where: short stacking energy: -161.487
Base-Backbone interact. energy: -0.458
local terms energy: -172.645839
where:
bonds (distance) C4'-P energy: -37.445
bonds (distance) P-C4' energy: -30.384
flat angles C4'-P-C4' energy: -34.554
flat angles P-C4'-P energy: -21.542
tors. eta vs tors. theta energy: -48.720
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: 6
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -516.847897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.847897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.132198 (E_RNA)
where:
Base-Base interactions energy: -350.000
where: short stacking energy: -139.837
Base-Backbone interact. energy: 0.824
local terms energy: -167.956323
where:
bonds (distance) C4'-P energy: -33.609
bonds (distance) P-C4' energy: -36.044
flat angles C4'-P-C4' energy: -32.499
flat angles P-C4'-P energy: -27.092
tors. eta vs tors. theta energy: -38.713
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -528.505519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.505519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.749120 (E_RNA)
where:
Base-Base interactions energy: -364.139
where: short stacking energy: -147.845
Base-Backbone interact. energy: -1.521
local terms energy: -163.089082
where:
bonds (distance) C4'-P energy: -27.049
bonds (distance) P-C4' energy: -33.582
flat angles C4'-P-C4' energy: -34.471
flat angles P-C4'-P energy: -27.415
tors. eta vs tors. theta energy: -40.572
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: 5
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -507.747661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.747661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.058100 (E_RNA)
where:
Base-Base interactions energy: -352.702
where: short stacking energy: -146.928
Base-Backbone interact. energy: -0.544
local terms energy: -154.812538
where:
bonds (distance) C4'-P energy: -31.775
bonds (distance) P-C4' energy: -27.534
flat angles C4'-P-C4' energy: -31.939
flat angles P-C4'-P energy: -22.160
tors. eta vs tors. theta energy: -41.404
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: 3
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -462.979339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.979339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.868544 (E_RNA)
where:
Base-Base interactions energy: -312.872
where: short stacking energy: -120.777
Base-Backbone interact. energy: 0.421
local terms energy: -151.417231
where:
bonds (distance) C4'-P energy: -29.518
bonds (distance) P-C4' energy: -32.686
flat angles C4'-P-C4' energy: -34.902
flat angles P-C4'-P energy: -22.914
tors. eta vs tors. theta energy: -31.397
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -470.222991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.222991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.234614 (E_RNA)
where:
Base-Base interactions energy: -329.612
where: short stacking energy: -123.633
Base-Backbone interact. energy: 0.841
local terms energy: -141.463912
where:
bonds (distance) C4'-P energy: -27.198
bonds (distance) P-C4' energy: -25.236
flat angles C4'-P-C4' energy: -33.756
flat angles P-C4'-P energy: -21.223
tors. eta vs tors. theta energy: -34.051
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -456.846867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.846867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.204420 (E_RNA)
where:
Base-Base interactions energy: -321.565
where: short stacking energy: -116.521
Base-Backbone interact. energy: -0.400
local terms energy: -135.239250
where:
bonds (distance) C4'-P energy: -27.534
bonds (distance) P-C4' energy: -25.614
flat angles C4'-P-C4' energy: -34.248
flat angles P-C4'-P energy: -16.155
tors. eta vs tors. theta energy: -31.688
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: 9, replica: 8
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -417.765712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.765712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.291716 (E_RNA)
where:
Base-Base interactions energy: -282.804
where: short stacking energy: -111.503
Base-Backbone interact. energy: -0.374
local terms energy: -135.113608
where:
bonds (distance) C4'-P energy: -23.144
bonds (distance) P-C4' energy: -36.700
flat angles C4'-P-C4' energy: -29.515
flat angles P-C4'-P energy: -13.860
tors. eta vs tors. theta energy: -31.895
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -423.038014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.038014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.603709 (E_RNA)
where:
Base-Base interactions energy: -295.361
where: short stacking energy: -105.802
Base-Backbone interact. energy: -0.685
local terms energy: -127.557940
where:
bonds (distance) C4'-P energy: -20.406
bonds (distance) P-C4' energy: -30.508
flat angles C4'-P-C4' energy: -26.688
flat angles P-C4'-P energy: -21.198
tors. eta vs tors. theta energy: -28.758
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -550.483889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.483889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.620336 (E_RNA)
where:
Base-Base interactions energy: -370.323
where: short stacking energy: -156.935
Base-Backbone interact. energy: -0.323
local terms energy: -180.973573
where:
bonds (distance) C4'-P energy: -37.127
bonds (distance) P-C4' energy: -39.008
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -25.311
tors. eta vs tors. theta energy: -47.569
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: 2, replica: 1
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -524.048158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.048158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.916281 (E_RNA)
where:
Base-Base interactions energy: -347.883
where: short stacking energy: -139.418
Base-Backbone interact. energy: -1.492
local terms energy: -175.541357
where:
bonds (distance) C4'-P energy: -29.430
bonds (distance) P-C4' energy: -35.911
flat angles C4'-P-C4' energy: -39.182
flat angles P-C4'-P energy: -29.307
tors. eta vs tors. theta energy: -41.712
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: 3, replica: 4
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -522.018788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.018788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.559974 (E_RNA)
where:
Base-Base interactions energy: -356.837
where: short stacking energy: -143.355
Base-Backbone interact. energy: -1.131
local terms energy: -164.592057
where:
bonds (distance) C4'-P energy: -30.340
bonds (distance) P-C4' energy: -32.852
flat angles C4'-P-C4' energy: -37.205
flat angles P-C4'-P energy: -22.603
tors. eta vs tors. theta energy: -41.591
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: 6
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -514.670212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.670212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.119275 (E_RNA)
where:
Base-Base interactions energy: -359.410
where: short stacking energy: -138.559
Base-Backbone interact. energy: 1.736
local terms energy: -157.445545
where:
bonds (distance) C4'-P energy: -30.750
bonds (distance) P-C4' energy: -29.867
flat angles C4'-P-C4' energy: -40.523
flat angles P-C4'-P energy: -18.900
tors. eta vs tors. theta energy: -37.406
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: 5, replica: 5
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -508.163418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.163418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.438094 (E_RNA)
where:
Base-Base interactions energy: -349.823
where: short stacking energy: -144.441
Base-Backbone interact. energy: -0.295
local terms energy: -158.319736
where:
bonds (distance) C4'-P energy: -22.152
bonds (distance) P-C4' energy: -29.853
flat angles C4'-P-C4' energy: -34.027
flat angles P-C4'-P energy: -26.901
tors. eta vs tors. theta energy: -45.387
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: 3
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -452.387139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.387139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.645011 (E_RNA)
where:
Base-Base interactions energy: -315.864
where: short stacking energy: -110.840
Base-Backbone interact. energy: -0.312
local terms energy: -136.468799
where:
bonds (distance) C4'-P energy: -22.789
bonds (distance) P-C4' energy: -32.178
flat angles C4'-P-C4' energy: -31.085
flat angles P-C4'-P energy: -18.737
tors. eta vs tors. theta energy: -31.680
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: 10
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -461.148668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.148668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.598170 (E_RNA)
where:
Base-Base interactions energy: -305.648
where: short stacking energy: -116.922
Base-Backbone interact. energy: -0.663
local terms energy: -155.287088
where:
bonds (distance) C4'-P energy: -32.433
bonds (distance) P-C4' energy: -37.083
flat angles C4'-P-C4' energy: -28.206
flat angles P-C4'-P energy: -22.231
tors. eta vs tors. theta energy: -35.334
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: 9
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -443.914266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.914266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.154538 (E_RNA)
where:
Base-Base interactions energy: -314.438
where: short stacking energy: -121.862
Base-Backbone interact. energy: -0.395
local terms energy: -129.321265
where:
bonds (distance) C4'-P energy: -29.260
bonds (distance) P-C4' energy: -27.049
flat angles C4'-P-C4' energy: -27.366
flat angles P-C4'-P energy: -12.309
tors. eta vs tors. theta energy: -33.337
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: 2
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -426.036627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.036627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.531499 (E_RNA)
where:
Base-Base interactions energy: -291.113
where: short stacking energy: -116.406
Base-Backbone interact. energy: -1.202
local terms energy: -134.216445
where:
bonds (distance) C4'-P energy: -27.491
bonds (distance) P-C4' energy: -27.157
flat angles C4'-P-C4' energy: -30.182
flat angles P-C4'-P energy: -24.763
tors. eta vs tors. theta energy: -24.622
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: 8
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -400.503552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.503552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.072526 (E_RNA)
where:
Base-Base interactions energy: -262.581
where: short stacking energy: -98.305
Base-Backbone interact. energy: -0.342
local terms energy: -138.149737
where:
bonds (distance) C4'-P energy: -24.270
bonds (distance) P-C4' energy: -30.027
flat angles C4'-P-C4' energy: -29.505
flat angles P-C4'-P energy: -26.624
tors. eta vs tors. theta energy: -27.725
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: 1, replica: 7
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -545.728908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.728908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.377831 (E_RNA)
where:
Base-Base interactions energy: -367.610
where: short stacking energy: -162.868
Base-Backbone interact. energy: -0.996
local terms energy: -177.772461
where:
bonds (distance) C4'-P energy: -33.634
bonds (distance) P-C4' energy: -36.724
flat angles C4'-P-C4' energy: -38.931
flat angles P-C4'-P energy: -25.207
tors. eta vs tors. theta energy: -43.276
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: 4
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -543.039687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.039687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.116316 (E_RNA)
where:
Base-Base interactions energy: -369.437
where: short stacking energy: -137.325
Base-Backbone interact. energy: -0.645
local terms energy: -173.034852
where:
bonds (distance) C4'-P energy: -39.318
bonds (distance) P-C4' energy: -33.126
flat angles C4'-P-C4' energy: -36.431
flat angles P-C4'-P energy: -23.225
tors. eta vs tors. theta energy: -40.935
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: 1
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -529.353763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.353763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.588318 (E_RNA)
where:
Base-Base interactions energy: -364.278
where: short stacking energy: -147.508
Base-Backbone interact. energy: -1.493
local terms energy: -163.816910
where:
bonds (distance) C4'-P energy: -28.521
bonds (distance) P-C4' energy: -32.494
flat angles C4'-P-C4' energy: -32.296
flat angles P-C4'-P energy: -25.254
tors. eta vs tors. theta energy: -45.252
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -502.066863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.066863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.802610 (E_RNA)
where:
Base-Base interactions energy: -348.985
where: short stacking energy: -146.427
Base-Backbone interact. energy: -1.188
local terms energy: -152.629352
where:
bonds (distance) C4'-P energy: -28.686
bonds (distance) P-C4' energy: -28.828
flat angles C4'-P-C4' energy: -31.809
flat angles P-C4'-P energy: -21.846
tors. eta vs tors. theta energy: -41.461
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -513.243686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.243686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.007852 (E_RNA)
where:
Base-Base interactions energy: -359.094
where: short stacking energy: -149.314
Base-Backbone interact. energy: -0.527
local terms energy: -155.386531
where:
bonds (distance) C4'-P energy: -30.961
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -33.460
flat angles P-C4'-P energy: -16.920
tors. eta vs tors. theta energy: -44.681
Dist. restrs. and SS energy: 1.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -469.307580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.307580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.700817 (E_RNA)
where:
Base-Base interactions energy: -312.228
where: short stacking energy: -119.888
Base-Backbone interact. energy: -0.557
local terms energy: -156.915526
where:
bonds (distance) C4'-P energy: -28.932
bonds (distance) P-C4' energy: -37.097
flat angles C4'-P-C4' energy: -33.201
flat angles P-C4'-P energy: -26.566
tors. eta vs tors. theta energy: -31.120
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -449.543790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.543790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.768553 (E_RNA)
where:
Base-Base interactions energy: -318.225
where: short stacking energy: -118.813
Base-Backbone interact. energy: -0.101
local terms energy: -131.442008
where:
bonds (distance) C4'-P energy: -29.645
bonds (distance) P-C4' energy: -26.818
flat angles C4'-P-C4' energy: -27.333
flat angles P-C4'-P energy: -17.946
tors. eta vs tors. theta energy: -29.699
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -457.755959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.755959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.314189 (E_RNA)
where:
Base-Base interactions energy: -313.795
where: short stacking energy: -119.360
Base-Backbone interact. energy: -1.131
local terms energy: -143.387943
where:
bonds (distance) C4'-P energy: -27.246
bonds (distance) P-C4' energy: -30.638
flat angles C4'-P-C4' energy: -34.826
flat angles P-C4'-P energy: -19.494
tors. eta vs tors. theta energy: -31.183
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -442.354142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.354142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.300696 (E_RNA)
where:
Base-Base interactions energy: -304.135
where: short stacking energy: -125.078
Base-Backbone interact. energy: -0.541
local terms energy: -143.625053
where:
bonds (distance) C4'-P energy: -32.973
bonds (distance) P-C4' energy: -31.649
flat angles C4'-P-C4' energy: -28.609
flat angles P-C4'-P energy: -20.425
tors. eta vs tors. theta energy: -29.970
Dist. restrs. and SS energy: 5.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -432.204228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.204228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.709588 (E_RNA)
where:
Base-Base interactions energy: -295.216
where: short stacking energy: -118.778
Base-Backbone interact. energy: -0.637
local terms energy: -136.855939
where:
bonds (distance) C4'-P energy: -26.597
bonds (distance) P-C4' energy: -29.171
flat angles C4'-P-C4' energy: -27.669
flat angles P-C4'-P energy: -18.335
tors. eta vs tors. theta energy: -35.084
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: 1, replica: 7
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -556.174595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.174595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.694774 (E_RNA)
where:
Base-Base interactions energy: -388.246
where: short stacking energy: -164.900
Base-Backbone interact. energy: -0.192
local terms energy: -168.256888
where:
bonds (distance) C4'-P energy: -33.877
bonds (distance) P-C4' energy: -27.789
flat angles C4'-P-C4' energy: -33.897
flat angles P-C4'-P energy: -22.195
tors. eta vs tors. theta energy: -50.499
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: 4
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -539.783049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.783049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.778648 (E_RNA)
where:
Base-Base interactions energy: -375.353
where: short stacking energy: -144.600
Base-Backbone interact. energy: -0.578
local terms energy: -164.847991
where:
bonds (distance) C4'-P energy: -28.310
bonds (distance) P-C4' energy: -33.393
flat angles C4'-P-C4' energy: -35.966
flat angles P-C4'-P energy: -23.223
tors. eta vs tors. theta energy: -43.957
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: 3, replica: 1
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -541.921057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.921057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.420092 (E_RNA)
where:
Base-Base interactions energy: -380.097
where: short stacking energy: -168.371
Base-Backbone interact. energy: 3.234
local terms energy: -165.556739
where:
bonds (distance) C4'-P energy: -35.652
bonds (distance) P-C4' energy: -28.541
flat angles C4'-P-C4' energy: -34.579
flat angles P-C4'-P energy: -23.751
tors. eta vs tors. theta energy: -43.034
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -524.854903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.854903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.297679 (E_RNA)
where:
Base-Base interactions energy: -364.793
where: short stacking energy: -148.281
Base-Backbone interact. energy: -0.976
local terms energy: -159.529097
where:
bonds (distance) C4'-P energy: -37.141
bonds (distance) P-C4' energy: -33.235
flat angles C4'-P-C4' energy: -30.968
flat angles P-C4'-P energy: -17.647
tors. eta vs tors. theta energy: -40.539
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -495.403419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.403419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.765840 (E_RNA)
where:
Base-Base interactions energy: -339.473
where: short stacking energy: -143.395
Base-Backbone interact. energy: -0.889
local terms energy: -156.404103
where:
bonds (distance) C4'-P energy: -31.173
bonds (distance) P-C4' energy: -25.376
flat angles C4'-P-C4' energy: -35.685
flat angles P-C4'-P energy: -24.134
tors. eta vs tors. theta energy: -40.035
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: 6, replica: 10
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -497.397770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.397770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.880592 (E_RNA)
where:
Base-Base interactions energy: -336.360
where: short stacking energy: -146.570
Base-Backbone interact. energy: -0.263
local terms energy: -161.258324
where:
bonds (distance) C4'-P energy: -29.668
bonds (distance) P-C4' energy: -35.572
flat angles C4'-P-C4' energy: -33.851
flat angles P-C4'-P energy: -20.691
tors. eta vs tors. theta energy: -41.476
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -464.232223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.232223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.887569 (E_RNA)
where:
Base-Base interactions energy: -315.427
where: short stacking energy: -124.152
Base-Backbone interact. energy: 0.293
local terms energy: -149.753487
where:
bonds (distance) C4'-P energy: -24.279
bonds (distance) P-C4' energy: -35.181
flat angles C4'-P-C4' energy: -31.689
flat angles P-C4'-P energy: -24.143
tors. eta vs tors. theta energy: -34.462
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: 3
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -441.872546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.872546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.077647 (E_RNA)
where:
Base-Base interactions energy: -308.188
where: short stacking energy: -121.216
Base-Backbone interact. energy: 0.034
local terms energy: -133.924039
where:
bonds (distance) C4'-P energy: -27.823
bonds (distance) P-C4' energy: -22.617
flat angles C4'-P-C4' energy: -31.967
flat angles P-C4'-P energy: -22.989
tors. eta vs tors. theta energy: -28.528
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: 9, replica: 2
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -443.590373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.590373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.257147 (E_RNA)
where:
Base-Base interactions energy: -306.401
where: short stacking energy: -117.184
Base-Backbone interact. energy: -0.086
local terms energy: -137.770286
where:
bonds (distance) C4'-P energy: -29.648
bonds (distance) P-C4' energy: -23.281
flat angles C4'-P-C4' energy: -34.357
flat angles P-C4'-P energy: -18.779
tors. eta vs tors. theta energy: -31.704
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: 10, replica: 8
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -439.018710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.018710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.628684 (E_RNA)
where:
Base-Base interactions energy: -307.736
where: short stacking energy: -128.161
Base-Backbone interact. energy: -0.961
local terms energy: -130.931967
where:
bonds (distance) C4'-P energy: -23.224
bonds (distance) P-C4' energy: -29.683
flat angles C4'-P-C4' energy: -26.925
flat angles P-C4'-P energy: -14.475
tors. eta vs tors. theta energy: -36.625
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: 1, replica: 7
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -557.683562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.683562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.995778 (E_RNA)
where:
Base-Base interactions energy: -380.863
where: short stacking energy: -154.486
Base-Backbone interact. energy: -0.235
local terms energy: -177.898456
where:
bonds (distance) C4'-P energy: -36.850
bonds (distance) P-C4' energy: -33.696
flat angles C4'-P-C4' energy: -40.939
flat angles P-C4'-P energy: -25.732
tors. eta vs tors. theta energy: -40.682
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: 2, replica: 1
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -553.728450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.728450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.221613 (E_RNA)
where:
Base-Base interactions energy: -387.115
where: short stacking energy: -163.388
Base-Backbone interact. energy: -1.178
local terms energy: -165.929071
where:
bonds (distance) C4'-P energy: -30.207
bonds (distance) P-C4' energy: -33.016
flat angles C4'-P-C4' energy: -36.399
flat angles P-C4'-P energy: -21.280
tors. eta vs tors. theta energy: -45.027
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: 4
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -532.432547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.432547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.986675 (E_RNA)
where:
Base-Base interactions energy: -365.739
where: short stacking energy: -149.738
Base-Backbone interact. energy: -0.876
local terms energy: -166.371683
where:
bonds (distance) C4'-P energy: -33.216
bonds (distance) P-C4' energy: -37.645
flat angles C4'-P-C4' energy: -38.028
flat angles P-C4'-P energy: -14.197
tors. eta vs tors. theta energy: -43.286
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -503.477907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.477907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.743008 (E_RNA)
where:
Base-Base interactions energy: -355.284
where: short stacking energy: -131.367
Base-Backbone interact. energy: -0.829
local terms energy: -148.630284
where:
bonds (distance) C4'-P energy: -31.772
bonds (distance) P-C4' energy: -25.658
flat angles C4'-P-C4' energy: -26.668
flat angles P-C4'-P energy: -21.405
tors. eta vs tors. theta energy: -43.128
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: 5, replica: 5
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -519.344981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.344981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.138779 (E_RNA)
where:
Base-Base interactions energy: -361.048
where: short stacking energy: -147.784
Base-Backbone interact. energy: 0.966
local terms energy: -160.056813
where:
bonds (distance) C4'-P energy: -29.241
bonds (distance) P-C4' energy: -33.081
flat angles C4'-P-C4' energy: -34.906
flat angles P-C4'-P energy: -17.551
tors. eta vs tors. theta energy: -45.277
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: 6, replica: 10
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -481.074039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.074039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.286598 (E_RNA)
where:
Base-Base interactions energy: -333.856
where: short stacking energy: -129.333
Base-Backbone interact. energy: -0.267
local terms energy: -147.163342
where:
bonds (distance) C4'-P energy: -23.844
bonds (distance) P-C4' energy: -32.382
flat angles C4'-P-C4' energy: -28.194
flat angles P-C4'-P energy: -23.745
tors. eta vs tors. theta energy: -39.000
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -470.113418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.113418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.716970 (E_RNA)
where:
Base-Base interactions energy: -327.213
where: short stacking energy: -138.032
Base-Backbone interact. energy: 0.718
local terms energy: -144.221982
where:
bonds (distance) C4'-P energy: -29.097
bonds (distance) P-C4' energy: -32.983
flat angles C4'-P-C4' energy: -28.656
flat angles P-C4'-P energy: -18.757
tors. eta vs tors. theta energy: -34.729
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: 2
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -451.212565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.212565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.918054 (E_RNA)
where:
Base-Base interactions energy: -306.040
where: short stacking energy: -115.583
Base-Backbone interact. energy: 0.737
local terms energy: -146.615267
where:
bonds (distance) C4'-P energy: -27.454
bonds (distance) P-C4' energy: -36.745
flat angles C4'-P-C4' energy: -29.616
flat angles P-C4'-P energy: -18.879
tors. eta vs tors. theta energy: -33.922
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: 9, replica: 3
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -417.018323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.018323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.601256 (E_RNA)
where:
Base-Base interactions energy: -297.364
where: short stacking energy: -123.003
Base-Backbone interact. energy: -0.056
local terms energy: -120.181492
where:
bonds (distance) C4'-P energy: -24.597
bonds (distance) P-C4' energy: -19.104
flat angles C4'-P-C4' energy: -21.029
flat angles P-C4'-P energy: -21.884
tors. eta vs tors. theta energy: -33.568
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: 10, replica: 8
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -425.378457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.378457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.245764 (E_RNA)
where:
Base-Base interactions energy: -296.981
where: short stacking energy: -116.689
Base-Backbone interact. energy: -0.191
local terms energy: -129.074406
where:
bonds (distance) C4'-P energy: -34.280
bonds (distance) P-C4' energy: -31.031
flat angles C4'-P-C4' energy: -26.761
flat angles P-C4'-P energy: -10.467
tors. eta vs tors. theta energy: -26.535
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -555.671790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.671790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.853448 (E_RNA)
where:
Base-Base interactions energy: -378.380
where: short stacking energy: -157.021
Base-Backbone interact. energy: -0.236
local terms energy: -177.237810
where:
bonds (distance) C4'-P energy: -31.466
bonds (distance) P-C4' energy: -34.976
flat angles C4'-P-C4' energy: -38.245
flat angles P-C4'-P energy: -26.067
tors. eta vs tors. theta energy: -46.484
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -545.870091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.870091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.048734 (E_RNA)
where:
Base-Base interactions energy: -378.500
where: short stacking energy: -151.680
Base-Backbone interact. energy: 0.521
local terms energy: -169.069484
where:
bonds (distance) C4'-P energy: -30.753
bonds (distance) P-C4' energy: -32.697
flat angles C4'-P-C4' energy: -37.086
flat angles P-C4'-P energy: -23.208
tors. eta vs tors. theta energy: -45.326
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -518.640008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.640008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.981413 (E_RNA)
where:
Base-Base interactions energy: -364.477
where: short stacking energy: -141.863
Base-Backbone interact. energy: -0.331
local terms energy: -154.173116
where:
bonds (distance) C4'-P energy: -33.507
bonds (distance) P-C4' energy: -29.060
flat angles C4'-P-C4' energy: -32.213
flat angles P-C4'-P energy: -22.427
tors. eta vs tors. theta energy: -36.966
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: 4
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -516.824980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.824980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.990863 (E_RNA)
where:
Base-Base interactions energy: -357.040
where: short stacking energy: -141.323
Base-Backbone interact. energy: -0.626
local terms energy: -159.325525
where:
bonds (distance) C4'-P energy: -29.285
bonds (distance) P-C4' energy: -33.669
flat angles C4'-P-C4' energy: -38.259
flat angles P-C4'-P energy: -20.127
tors. eta vs tors. theta energy: -37.986
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: 5
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -499.080566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.080566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.514211 (E_RNA)
where:
Base-Base interactions energy: -342.275
where: short stacking energy: -139.802
Base-Backbone interact. energy: -1.421
local terms energy: -155.818700
where:
bonds (distance) C4'-P energy: -26.519
bonds (distance) P-C4' energy: -36.316
flat angles C4'-P-C4' energy: -29.446
flat angles P-C4'-P energy: -23.046
tors. eta vs tors. theta energy: -40.492
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: 6, replica: 10
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -494.770814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.770814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.102444 (E_RNA)
where:
Base-Base interactions energy: -346.396
where: short stacking energy: -144.269
Base-Backbone interact. energy: -1.124
local terms energy: -147.582156
where:
bonds (distance) C4'-P energy: -26.916
bonds (distance) P-C4' energy: -29.775
flat angles C4'-P-C4' energy: -34.739
flat angles P-C4'-P energy: -19.797
tors. eta vs tors. theta energy: -36.356
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -458.202969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.202969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.759921 (E_RNA)
where:
Base-Base interactions energy: -319.472
where: short stacking energy: -119.122
Base-Backbone interact. energy: -1.104
local terms energy: -138.183734
where:
bonds (distance) C4'-P energy: -26.615
bonds (distance) P-C4' energy: -30.294
flat angles C4'-P-C4' energy: -32.812
flat angles P-C4'-P energy: -17.300
tors. eta vs tors. theta energy: -31.164
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -461.814795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.814795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.611779 (E_RNA)
where:
Base-Base interactions energy: -326.559
where: short stacking energy: -122.940
Base-Backbone interact. energy: -0.897
local terms energy: -135.155246
where:
bonds (distance) C4'-P energy: -20.704
bonds (distance) P-C4' energy: -28.586
flat angles C4'-P-C4' energy: -33.803
flat angles P-C4'-P energy: -13.314
tors. eta vs tors. theta energy: -38.748
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -429.616829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.616829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.350960 (E_RNA)
where:
Base-Base interactions energy: -315.183
where: short stacking energy: -129.106
Base-Backbone interact. energy: -0.196
local terms energy: -114.971269
where:
bonds (distance) C4'-P energy: -16.869
bonds (distance) P-C4' energy: -25.996
flat angles C4'-P-C4' energy: -27.223
flat angles P-C4'-P energy: -13.900
tors. eta vs tors. theta energy: -30.982
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: 3
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -411.753325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.753325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.051322 (E_RNA)
where:
Base-Base interactions energy: -281.903
where: short stacking energy: -110.601
Base-Backbone interact. energy: -0.336
local terms energy: -130.811985
where:
bonds (distance) C4'-P energy: -26.292
bonds (distance) P-C4' energy: -28.178
flat angles C4'-P-C4' energy: -26.181
flat angles P-C4'-P energy: -25.403
tors. eta vs tors. theta energy: -24.758
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -561.539606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.539606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.329648 (E_RNA)
where:
Base-Base interactions energy: -385.466
where: short stacking energy: -158.614
Base-Backbone interact. energy: -0.638
local terms energy: -176.226292
where:
bonds (distance) C4'-P energy: -34.570
bonds (distance) P-C4' energy: -35.849
flat angles C4'-P-C4' energy: -37.363
flat angles P-C4'-P energy: -22.449
tors. eta vs tors. theta energy: -45.994
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: 2, replica: 6
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -544.502835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.502835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.428147 (E_RNA)
where:
Base-Base interactions energy: -378.054
where: short stacking energy: -151.219
Base-Backbone interact. energy: -0.617
local terms energy: -166.756962
where:
bonds (distance) C4'-P energy: -32.969
bonds (distance) P-C4' energy: -29.080
flat angles C4'-P-C4' energy: -36.451
flat angles P-C4'-P energy: -26.185
tors. eta vs tors. theta energy: -42.072
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: 3, replica: 7
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -523.295483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.295483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.806884 (E_RNA)
where:
Base-Base interactions energy: -353.677
where: short stacking energy: -161.885
Base-Backbone interact. energy: -0.918
local terms energy: -169.211394
where:
bonds (distance) C4'-P energy: -35.161
bonds (distance) P-C4' energy: -34.179
flat angles C4'-P-C4' energy: -36.414
flat angles P-C4'-P energy: -19.874
tors. eta vs tors. theta energy: -43.584
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -510.813622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.813622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.219863 (E_RNA)
where:
Base-Base interactions energy: -343.178
where: short stacking energy: -140.263
Base-Backbone interact. energy: -1.445
local terms energy: -166.596974
where:
bonds (distance) C4'-P energy: -32.343
bonds (distance) P-C4' energy: -33.874
flat angles C4'-P-C4' energy: -33.762
flat angles P-C4'-P energy: -27.899
tors. eta vs tors. theta energy: -38.720
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: 5, replica: 4
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -500.719677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.719677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.061078 (E_RNA)
where:
Base-Base interactions energy: -346.632
where: short stacking energy: -141.228
Base-Backbone interact. energy: -0.918
local terms energy: -153.511281
where:
bonds (distance) C4'-P energy: -30.558
bonds (distance) P-C4' energy: -27.165
flat angles C4'-P-C4' energy: -33.052
flat angles P-C4'-P energy: -23.004
tors. eta vs tors. theta energy: -39.732
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -479.140434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.140434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.462279 (E_RNA)
where:
Base-Base interactions energy: -333.506
where: short stacking energy: -128.276
Base-Backbone interact. energy: 1.983
local terms energy: -147.938796
where:
bonds (distance) C4'-P energy: -21.489
bonds (distance) P-C4' energy: -30.128
flat angles C4'-P-C4' energy: -38.812
flat angles P-C4'-P energy: -21.709
tors. eta vs tors. theta energy: -35.801
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -474.067479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.067479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.334092 (E_RNA)
where:
Base-Base interactions energy: -340.636
where: short stacking energy: -127.472
Base-Backbone interact. energy: -1.585
local terms energy: -132.113527
where:
bonds (distance) C4'-P energy: -30.920
bonds (distance) P-C4' energy: -19.669
flat angles C4'-P-C4' energy: -32.056
flat angles P-C4'-P energy: -13.846
tors. eta vs tors. theta energy: -35.623
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -436.197236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.197236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.445887 (E_RNA)
where:
Base-Base interactions energy: -297.673
where: short stacking energy: -110.689
Base-Backbone interact. energy: -0.114
local terms energy: -138.658169
where:
bonds (distance) C4'-P energy: -32.372
bonds (distance) P-C4' energy: -26.194
flat angles C4'-P-C4' energy: -28.825
flat angles P-C4'-P energy: -25.122
tors. eta vs tors. theta energy: -26.146
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -427.466478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.466478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.680519 (E_RNA)
where:
Base-Base interactions energy: -311.960
where: short stacking energy: -111.207
Base-Backbone interact. energy: -2.810
local terms energy: -112.909837
where:
bonds (distance) C4'-P energy: -23.641
bonds (distance) P-C4' energy: -18.413
flat angles C4'-P-C4' energy: -23.905
flat angles P-C4'-P energy: -13.860
tors. eta vs tors. theta energy: -33.091
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: 3
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -420.886598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.886598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.622877 (E_RNA)
where:
Base-Base interactions energy: -301.953
where: short stacking energy: -116.783
Base-Backbone interact. energy: 1.070
local terms energy: -120.739686
where:
bonds (distance) C4'-P energy: -18.549
bonds (distance) P-C4' energy: -30.356
flat angles C4'-P-C4' energy: -28.894
flat angles P-C4'-P energy: -16.538
tors. eta vs tors. theta energy: -26.403
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -559.898867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.898867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.070827 (E_RNA)
where:
Base-Base interactions energy: -376.619
where: short stacking energy: -158.372
Base-Backbone interact. energy: -2.503
local terms energy: -181.949096
where:
bonds (distance) C4'-P energy: -35.198
bonds (distance) P-C4' energy: -38.515
flat angles C4'-P-C4' energy: -37.697
flat angles P-C4'-P energy: -23.271
tors. eta vs tors. theta energy: -47.269
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: 2, replica: 1
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -554.781456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.781456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.311065 (E_RNA)
where:
Base-Base interactions energy: -385.622
where: short stacking energy: -151.859
Base-Backbone interact. energy: -0.830
local terms energy: -168.858951
where:
bonds (distance) C4'-P energy: -33.889
bonds (distance) P-C4' energy: -36.359
flat angles C4'-P-C4' energy: -37.169
flat angles P-C4'-P energy: -19.298
tors. eta vs tors. theta energy: -42.144
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -522.795823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.795823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.342645 (E_RNA)
where:
Base-Base interactions energy: -366.215
where: short stacking energy: -137.730
Base-Backbone interact. energy: -0.136
local terms energy: -156.991581
where:
bonds (distance) C4'-P energy: -31.705
bonds (distance) P-C4' energy: -33.058
flat angles C4'-P-C4' energy: -34.389
flat angles P-C4'-P energy: -21.511
tors. eta vs tors. theta energy: -36.328
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: 102
Temperature: 1.050000
Total energy: -520.225393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.225393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.854887 (E_RNA)
where:
Base-Base interactions energy: -356.034
where: short stacking energy: -139.449
Base-Backbone interact. energy: -1.454
local terms energy: -163.367425
where:
bonds (distance) C4'-P energy: -31.329
bonds (distance) P-C4' energy: -33.961
flat angles C4'-P-C4' energy: -37.588
flat angles P-C4'-P energy: -19.510
tors. eta vs tors. theta energy: -40.980
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: 5, replica: 10
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -489.411109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.411109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.900464 (E_RNA)
where:
Base-Base interactions energy: -337.493
where: short stacking energy: -134.378
Base-Backbone interact. energy: -1.103
local terms energy: -151.304264
where:
bonds (distance) C4'-P energy: -23.470
bonds (distance) P-C4' energy: -36.009
flat angles C4'-P-C4' energy: -37.546
flat angles P-C4'-P energy: -17.601
tors. eta vs tors. theta energy: -36.678
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -482.888695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.888695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.212026 (E_RNA)
where:
Base-Base interactions energy: -335.579
where: short stacking energy: -128.038
Base-Backbone interact. energy: -0.948
local terms energy: -146.684706
where:
bonds (distance) C4'-P energy: -32.488
bonds (distance) P-C4' energy: -34.274
flat angles C4'-P-C4' energy: -35.670
flat angles P-C4'-P energy: -11.157
tors. eta vs tors. theta energy: -33.095
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -476.145185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.145185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.523142 (E_RNA)
where:
Base-Base interactions energy: -328.043
where: short stacking energy: -131.616
Base-Backbone interact. energy: -0.108
local terms energy: -149.372400
where:
bonds (distance) C4'-P energy: -26.900
bonds (distance) P-C4' energy: -36.364
flat angles C4'-P-C4' energy: -24.995
flat angles P-C4'-P energy: -21.563
tors. eta vs tors. theta energy: -39.550
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -430.590403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.590403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.505589 (E_RNA)
where:
Base-Base interactions energy: -306.268
where: short stacking energy: -121.419
Base-Backbone interact. energy: -0.314
local terms energy: -130.923268
where:
bonds (distance) C4'-P energy: -23.686
bonds (distance) P-C4' energy: -28.489
flat angles C4'-P-C4' energy: -31.933
flat angles P-C4'-P energy: -15.147
tors. eta vs tors. theta energy: -31.668
Dist. restrs. and SS energy: 6.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -434.691782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.691782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.907103 (E_RNA)
where:
Base-Base interactions energy: -303.855
where: short stacking energy: -122.542
Base-Backbone interact. energy: 0.458
local terms energy: -131.509208
where:
bonds (distance) C4'-P energy: -28.106
bonds (distance) P-C4' energy: -19.856
flat angles C4'-P-C4' energy: -37.030
flat angles P-C4'-P energy: -18.498
tors. eta vs tors. theta energy: -28.020
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: 9
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -434.231069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.231069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.576783 (E_RNA)
where:
Base-Base interactions energy: -303.590
where: short stacking energy: -114.888
Base-Backbone interact. energy: -1.138
local terms energy: -129.849016
where:
bonds (distance) C4'-P energy: -22.209
bonds (distance) P-C4' energy: -32.136
flat angles C4'-P-C4' energy: -22.689
flat angles P-C4'-P energy: -22.044
tors. eta vs tors. theta energy: -30.772
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -551.461597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.461597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.273244 (E_RNA)
where:
Base-Base interactions energy: -378.624
where: short stacking energy: -146.382
Base-Backbone interact. energy: -1.545
local terms energy: -172.103932
where:
bonds (distance) C4'-P energy: -34.093
bonds (distance) P-C4' energy: -35.370
flat angles C4'-P-C4' energy: -34.974
flat angles P-C4'-P energy: -22.130
tors. eta vs tors. theta energy: -45.537
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -549.614470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.614470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.562497 (E_RNA)
where:
Base-Base interactions energy: -378.513
where: short stacking energy: -155.858
Base-Backbone interact. energy: -0.224
local terms energy: -171.825417
where:
bonds (distance) C4'-P energy: -34.185
bonds (distance) P-C4' energy: -32.450
flat angles C4'-P-C4' energy: -38.401
flat angles P-C4'-P energy: -21.728
tors. eta vs tors. theta energy: -45.062
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -537.860442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.860442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.274327 (E_RNA)
where:
Base-Base interactions energy: -380.185
where: short stacking energy: -148.997
Base-Backbone interact. energy: -1.367
local terms energy: -156.722994
where:
bonds (distance) C4'-P energy: -28.109
bonds (distance) P-C4' energy: -27.411
flat angles C4'-P-C4' energy: -34.240
flat angles P-C4'-P energy: -21.951
tors. eta vs tors. theta energy: -45.013
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: 5
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -532.038042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.038042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.397599 (E_RNA)
where:
Base-Base interactions energy: -366.236
where: short stacking energy: -152.609
Base-Backbone interact. energy: -2.030
local terms energy: -164.132042
where:
bonds (distance) C4'-P energy: -28.215
bonds (distance) P-C4' energy: -33.844
flat angles C4'-P-C4' energy: -32.236
flat angles P-C4'-P energy: -25.026
tors. eta vs tors. theta energy: -44.811
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: 103
Temperature: 1.100000
Total energy: -505.113491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.113491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.381014 (E_RNA)
where:
Base-Base interactions energy: -350.101
where: short stacking energy: -144.732
Base-Backbone interact. energy: -0.693
local terms energy: -154.587254
where:
bonds (distance) C4'-P energy: -33.330
bonds (distance) P-C4' energy: -25.230
flat angles C4'-P-C4' energy: -35.236
flat angles P-C4'-P energy: -23.168
tors. eta vs tors. theta energy: -37.623
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -491.486965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.486965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.799595 (E_RNA)
where:
Base-Base interactions energy: -333.628
where: short stacking energy: -136.048
Base-Backbone interact. energy: -1.549
local terms energy: -156.622436
where:
bonds (distance) C4'-P energy: -33.370
bonds (distance) P-C4' energy: -28.416
flat angles C4'-P-C4' energy: -32.142
flat angles P-C4'-P energy: -26.384
tors. eta vs tors. theta energy: -36.309
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: 2
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -457.788783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.788783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.478275 (E_RNA)
where:
Base-Base interactions energy: -309.006
where: short stacking energy: -122.977
Base-Backbone interact. energy: 2.607
local terms energy: -152.079300
where:
bonds (distance) C4'-P energy: -30.423
bonds (distance) P-C4' energy: -29.203
flat angles C4'-P-C4' energy: -31.264
flat angles P-C4'-P energy: -25.560
tors. eta vs tors. theta energy: -35.628
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: 3
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -433.256629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.256629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.772743 (E_RNA)
where:
Base-Base interactions energy: -286.164
where: short stacking energy: -117.687
Base-Backbone interact. energy: -0.196
local terms energy: -147.412448
where:
bonds (distance) C4'-P energy: -28.361
bonds (distance) P-C4' energy: -30.522
flat angles C4'-P-C4' energy: -34.335
flat angles P-C4'-P energy: -23.441
tors. eta vs tors. theta energy: -30.753
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -446.787300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.787300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.605114 (E_RNA)
where:
Base-Base interactions energy: -311.137
where: short stacking energy: -118.320
Base-Backbone interact. energy: -0.186
local terms energy: -141.282064
where:
bonds (distance) C4'-P energy: -33.592
bonds (distance) P-C4' energy: -23.351
flat angles C4'-P-C4' energy: -32.496
flat angles P-C4'-P energy: -19.280
tors. eta vs tors. theta energy: -32.563
Dist. restrs. and SS energy: 5.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -401.518673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.518673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.269950 (E_RNA)
where:
Base-Base interactions energy: -266.370
where: short stacking energy: -96.740
Base-Backbone interact. energy: -1.593
local terms energy: -135.306156
where:
bonds (distance) C4'-P energy: -31.088
bonds (distance) P-C4' energy: -28.270
flat angles C4'-P-C4' energy: -29.019
flat angles P-C4'-P energy: -20.847
tors. eta vs tors. theta energy: -26.082
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -550.339415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.339415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.059103 (E_RNA)
where:
Base-Base interactions energy: -380.422
where: short stacking energy: -153.010
Base-Backbone interact. energy: -0.023
local terms energy: -170.614087
where:
bonds (distance) C4'-P energy: -32.601
bonds (distance) P-C4' energy: -35.064
flat angles C4'-P-C4' energy: -37.409
flat angles P-C4'-P energy: -21.521
tors. eta vs tors. theta energy: -44.019
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: 1
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -563.266393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.266393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.731375 (E_RNA)
where:
Base-Base interactions energy: -392.943
where: short stacking energy: -149.634
Base-Backbone interact. energy: -0.850
local terms energy: -169.938881
where:
bonds (distance) C4'-P energy: -31.165
bonds (distance) P-C4' energy: -34.391
flat angles C4'-P-C4' energy: -35.690
flat angles P-C4'-P energy: -24.440
tors. eta vs tors. theta energy: -44.252
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -519.606457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.606457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.812401 (E_RNA)
where:
Base-Base interactions energy: -351.426
where: short stacking energy: -143.902
Base-Backbone interact. energy: -1.324
local terms energy: -167.062121
where:
bonds (distance) C4'-P energy: -30.769
bonds (distance) P-C4' energy: -32.628
flat angles C4'-P-C4' energy: -35.188
flat angles P-C4'-P energy: -22.586
tors. eta vs tors. theta energy: -45.891
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: 7
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -505.970484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.970484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.310273 (E_RNA)
where:
Base-Base interactions energy: -349.798
where: short stacking energy: -141.736
Base-Backbone interact. energy: -0.848
local terms energy: -155.664734
where:
bonds (distance) C4'-P energy: -30.292
bonds (distance) P-C4' energy: -30.711
flat angles C4'-P-C4' energy: -30.764
flat angles P-C4'-P energy: -21.671
tors. eta vs tors. theta energy: -42.227
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -487.968128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.968128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.120392 (E_RNA)
where:
Base-Base interactions energy: -351.843
where: short stacking energy: -134.719
Base-Backbone interact. energy: 0.115
local terms energy: -136.392490
where:
bonds (distance) C4'-P energy: -30.072
bonds (distance) P-C4' energy: -31.604
flat angles C4'-P-C4' energy: -24.019
flat angles P-C4'-P energy: -14.683
tors. eta vs tors. theta energy: -36.014
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: 6, replica: 10
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -487.988194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.988194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.437349 (E_RNA)
where:
Base-Base interactions energy: -337.006
where: short stacking energy: -142.637
Base-Backbone interact. energy: 2.735
local terms energy: -154.166107
where:
bonds (distance) C4'-P energy: -32.901
bonds (distance) P-C4' energy: -31.272
flat angles C4'-P-C4' energy: -38.656
flat angles P-C4'-P energy: -14.274
tors. eta vs tors. theta energy: -37.063
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: 104
Temperature: 1.200000
Total energy: -470.790030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.790030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.640490 (E_RNA)
where:
Base-Base interactions energy: -331.983
where: short stacking energy: -135.260
Base-Backbone interact. energy: -1.332
local terms energy: -138.324975
where:
bonds (distance) C4'-P energy: -29.269
bonds (distance) P-C4' energy: -19.982
flat angles C4'-P-C4' energy: -29.733
flat angles P-C4'-P energy: -21.760
tors. eta vs tors. theta energy: -37.581
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -432.040284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.040284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.375892 (E_RNA)
where:
Base-Base interactions energy: -305.467
where: short stacking energy: -119.020
Base-Backbone interact. energy: -0.296
local terms energy: -126.612785
where:
bonds (distance) C4'-P energy: -21.058
bonds (distance) P-C4' energy: -35.020
flat angles C4'-P-C4' energy: -29.264
flat angles P-C4'-P energy: -12.947
tors. eta vs tors. theta energy: -28.324
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: 9, replica: 8
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -411.710870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.710870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.920667 (E_RNA)
where:
Base-Base interactions energy: -282.400
where: short stacking energy: -102.541
Base-Backbone interact. energy: 2.524
local terms energy: -132.043844
where:
bonds (distance) C4'-P energy: -30.316
bonds (distance) P-C4' energy: -22.450
flat angles C4'-P-C4' energy: -27.759
flat angles P-C4'-P energy: -19.741
tors. eta vs tors. theta energy: -31.778
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: 10, replica: 9
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -416.990913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.990913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.713526 (E_RNA)
where:
Base-Base interactions energy: -293.252
where: short stacking energy: -112.483
Base-Backbone interact. energy: -0.378
local terms energy: -125.084177
where:
bonds (distance) C4'-P energy: -22.679
bonds (distance) P-C4' energy: -25.041
flat angles C4'-P-C4' energy: -28.930
flat angles P-C4'-P energy: -15.355
tors. eta vs tors. theta energy: -33.080
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: 1, replica: 6
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -563.441076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.441076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.947981 (E_RNA)
where:
Base-Base interactions energy: -396.051
where: short stacking energy: -164.927
Base-Backbone interact. energy: -1.722
local terms energy: -166.174683
where:
bonds (distance) C4'-P energy: -29.868
bonds (distance) P-C4' energy: -32.751
flat angles C4'-P-C4' energy: -37.080
flat angles P-C4'-P energy: -26.300
tors. eta vs tors. theta energy: -40.176
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -537.886341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.886341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.170689 (E_RNA)
where:
Base-Base interactions energy: -360.499
where: short stacking energy: -153.037
Base-Backbone interact. energy: -0.749
local terms energy: -176.922689
where:
bonds (distance) C4'-P energy: -34.381
bonds (distance) P-C4' energy: -35.134
flat angles C4'-P-C4' energy: -36.411
flat angles P-C4'-P energy: -28.128
tors. eta vs tors. theta energy: -42.868
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -544.529808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.529808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.631653 (E_RNA)
where:
Base-Base interactions energy: -369.509
where: short stacking energy: -150.000
Base-Backbone interact. energy: -0.423
local terms energy: -175.699386
where:
bonds (distance) C4'-P energy: -32.127
bonds (distance) P-C4' energy: -35.432
flat angles C4'-P-C4' energy: -39.029
flat angles P-C4'-P energy: -30.112
tors. eta vs tors. theta energy: -39.000
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -499.731728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.731728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.293626 (E_RNA)
where:
Base-Base interactions energy: -355.476
where: short stacking energy: -131.798
Base-Backbone interact. energy: -0.376
local terms energy: -145.441414
where:
bonds (distance) C4'-P energy: -29.367
bonds (distance) P-C4' energy: -28.428
flat angles C4'-P-C4' energy: -32.328
flat angles P-C4'-P energy: -20.574
tors. eta vs tors. theta energy: -34.744
Dist. restrs. and SS energy: 1.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -509.979738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.979738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.431192 (E_RNA)
where:
Base-Base interactions energy: -352.300
where: short stacking energy: -144.762
Base-Backbone interact. energy: -0.533
local terms energy: -157.597449
where:
bonds (distance) C4'-P energy: -28.727
bonds (distance) P-C4' energy: -24.081
flat angles C4'-P-C4' energy: -37.500
flat angles P-C4'-P energy: -23.997
tors. eta vs tors. theta energy: -43.293
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: 10
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -491.574412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.574412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.156098 (E_RNA)
where:
Base-Base interactions energy: -342.996
where: short stacking energy: -131.327
Base-Backbone interact. energy: -1.529
local terms energy: -147.630734
where:
bonds (distance) C4'-P energy: -28.062
bonds (distance) P-C4' energy: -28.326
flat angles C4'-P-C4' energy: -31.956
flat angles P-C4'-P energy: -21.304
tors. eta vs tors. theta energy: -37.983
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -465.340968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.340968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.194307 (E_RNA)
where:
Base-Base interactions energy: -312.254
where: short stacking energy: -122.257
Base-Backbone interact. energy: -0.637
local terms energy: -153.304029
where:
bonds (distance) C4'-P energy: -29.702
bonds (distance) P-C4' energy: -21.849
flat angles C4'-P-C4' energy: -35.201
flat angles P-C4'-P energy: -31.544
tors. eta vs tors. theta energy: -35.008
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -437.851569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.851569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.163846 (E_RNA)
where:
Base-Base interactions energy: -304.777
where: short stacking energy: -114.208
Base-Backbone interact. energy: 0.891
local terms energy: -134.277614
where:
bonds (distance) C4'-P energy: -26.560
bonds (distance) P-C4' energy: -30.591
flat angles C4'-P-C4' energy: -33.194
flat angles P-C4'-P energy: -22.408
tors. eta vs tors. theta energy: -21.525
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: 3
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -421.763000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.763000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.107635 (E_RNA)
where:
Base-Base interactions energy: -297.488
where: short stacking energy: -113.937
Base-Backbone interact. energy: -0.464
local terms energy: -124.155357
where:
bonds (distance) C4'-P energy: -27.943
bonds (distance) P-C4' energy: -20.382
flat angles C4'-P-C4' energy: -32.075
flat angles P-C4'-P energy: -18.641
tors. eta vs tors. theta energy: -25.115
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: 9
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -428.674425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.674425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.369415 (E_RNA)
where:
Base-Base interactions energy: -304.643
where: short stacking energy: -111.845
Base-Backbone interact. energy: 1.190
local terms energy: -125.916274
where:
bonds (distance) C4'-P energy: -25.500
bonds (distance) P-C4' energy: -30.230
flat angles C4'-P-C4' energy: -31.727
flat angles P-C4'-P energy: -12.642
tors. eta vs tors. theta energy: -25.817
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -565.211223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.211223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.690283 (E_RNA)
where:
Base-Base interactions energy: -391.976
where: short stacking energy: -164.067
Base-Backbone interact. energy: 0.382
local terms energy: -174.096596
where:
bonds (distance) C4'-P energy: -36.160
bonds (distance) P-C4' energy: -31.220
flat angles C4'-P-C4' energy: -37.170
flat angles P-C4'-P energy: -25.179
tors. eta vs tors. theta energy: -44.367
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: 2, replica: 5
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -539.913066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.913066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.125114 (E_RNA)
where:
Base-Base interactions energy: -365.513
where: short stacking energy: -146.215
Base-Backbone interact. energy: -0.460
local terms energy: -174.151920
where:
bonds (distance) C4'-P energy: -33.096
bonds (distance) P-C4' energy: -39.925
flat angles C4'-P-C4' energy: -35.704
flat angles P-C4'-P energy: -20.965
tors. eta vs tors. theta energy: -44.463
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -536.150740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.150740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.811427 (E_RNA)
where:
Base-Base interactions energy: -373.534
where: short stacking energy: -145.175
Base-Backbone interact. energy: 4.238
local terms energy: -167.515971
where:
bonds (distance) C4'-P energy: -28.099
bonds (distance) P-C4' energy: -32.017
flat angles C4'-P-C4' energy: -38.648
flat angles P-C4'-P energy: -25.738
tors. eta vs tors. theta energy: -43.015
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -498.598157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.598157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.234473 (E_RNA)
where:
Base-Base interactions energy: -352.493
where: short stacking energy: -142.261
Base-Backbone interact. energy: -0.526
local terms energy: -146.215014
where:
bonds (distance) C4'-P energy: -16.097
bonds (distance) P-C4' energy: -35.372
flat angles C4'-P-C4' energy: -34.775
flat angles P-C4'-P energy: -20.954
tors. eta vs tors. theta energy: -39.017
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: 10
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -497.382811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.382811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.614648 (E_RNA)
where:
Base-Base interactions energy: -341.272
where: short stacking energy: -133.164
Base-Backbone interact. energy: -1.224
local terms energy: -155.118497
where:
bonds (distance) C4'-P energy: -28.033
bonds (distance) P-C4' energy: -32.206
flat angles C4'-P-C4' energy: -32.519
flat angles P-C4'-P energy: -23.129
tors. eta vs tors. theta energy: -39.233
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -495.008044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.008044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.317684 (E_RNA)
where:
Base-Base interactions energy: -344.206
where: short stacking energy: -126.586
Base-Backbone interact. energy: -0.724
local terms energy: -150.387033
where:
bonds (distance) C4'-P energy: -16.168
bonds (distance) P-C4' energy: -37.779
flat angles C4'-P-C4' energy: -32.927
flat angles P-C4'-P energy: -20.477
tors. eta vs tors. theta energy: -43.036
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -473.905868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.905868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.135335 (E_RNA)
where:
Base-Base interactions energy: -332.762
where: short stacking energy: -123.598
Base-Backbone interact. energy: -0.662
local terms energy: -140.711108
where:
bonds (distance) C4'-P energy: -28.129
bonds (distance) P-C4' energy: -27.012
flat angles C4'-P-C4' energy: -33.149
flat angles P-C4'-P energy: -18.523
tors. eta vs tors. theta energy: -33.898
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: 8
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -442.615620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.615620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.118903 (E_RNA)
where:
Base-Base interactions energy: -309.183
where: short stacking energy: -123.540
Base-Backbone interact. energy: -1.236
local terms energy: -132.700066
where:
bonds (distance) C4'-P energy: -24.912
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -32.416
flat angles P-C4'-P energy: -14.001
tors. eta vs tors. theta energy: -33.225
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -461.165885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.165885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.039677 (E_RNA)
where:
Base-Base interactions energy: -316.793
where: short stacking energy: -127.443
Base-Backbone interact. energy: -0.681
local terms energy: -144.565239
where:
bonds (distance) C4'-P energy: -31.936
bonds (distance) P-C4' energy: -29.955
flat angles C4'-P-C4' energy: -32.126
flat angles P-C4'-P energy: -16.132
tors. eta vs tors. theta energy: -34.417
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -414.809824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.809824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.808238 (E_RNA)
where:
Base-Base interactions energy: -301.520
where: short stacking energy: -126.017
Base-Backbone interact. energy: 0.940
local terms energy: -115.228149
where:
bonds (distance) C4'-P energy: -12.195
bonds (distance) P-C4' energy: -26.484
flat angles C4'-P-C4' energy: -29.862
flat angles P-C4'-P energy: -14.054
tors. eta vs tors. theta energy: -32.633
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: 1, replica: 6
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -550.424896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.424896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.027760 (E_RNA)
where:
Base-Base interactions energy: -384.481
where: short stacking energy: -160.609
Base-Backbone interact. energy: -0.816
local terms energy: -165.730977
where:
bonds (distance) C4'-P energy: -32.425
bonds (distance) P-C4' energy: -30.791
flat angles C4'-P-C4' energy: -34.729
flat angles P-C4'-P energy: -22.976
tors. eta vs tors. theta energy: -44.810
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: 1
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -532.463478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.463478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.547582 (E_RNA)
where:
Base-Base interactions energy: -367.643
where: short stacking energy: -150.650
Base-Backbone interact. energy: -0.052
local terms energy: -165.851851
where:
bonds (distance) C4'-P energy: -27.694
bonds (distance) P-C4' energy: -33.009
flat angles C4'-P-C4' energy: -38.237
flat angles P-C4'-P energy: -24.483
tors. eta vs tors. theta energy: -42.430
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -523.712424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.712424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.648970 (E_RNA)
where:
Base-Base interactions energy: -359.182
where: short stacking energy: -141.985
Base-Backbone interact. energy: 1.023
local terms energy: -166.489629
where:
bonds (distance) C4'-P energy: -30.094
bonds (distance) P-C4' energy: -29.710
flat angles C4'-P-C4' energy: -38.663
flat angles P-C4'-P energy: -27.216
tors. eta vs tors. theta energy: -40.807
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: 4, replica: 10
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -499.845290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.845290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.036048 (E_RNA)
where:
Base-Base interactions energy: -343.068
where: short stacking energy: -140.174
Base-Backbone interact. energy: -0.376
local terms energy: -156.592640
where:
bonds (distance) C4'-P energy: -34.324
bonds (distance) P-C4' energy: -28.379
flat angles C4'-P-C4' energy: -35.825
flat angles P-C4'-P energy: -20.769
tors. eta vs tors. theta energy: -37.296
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: 4
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -491.061379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.061379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.022029 (E_RNA)
where:
Base-Base interactions energy: -336.724
where: short stacking energy: -133.899
Base-Backbone interact. energy: -1.248
local terms energy: -154.049824
where:
bonds (distance) C4'-P energy: -32.281
bonds (distance) P-C4' energy: -28.782
flat angles C4'-P-C4' energy: -35.606
flat angles P-C4'-P energy: -23.067
tors. eta vs tors. theta energy: -34.314
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -486.072946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.072946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.087814 (E_RNA)
where:
Base-Base interactions energy: -342.680
where: short stacking energy: -143.507
Base-Backbone interact. energy: -0.689
local terms energy: -143.718846
where:
bonds (distance) C4'-P energy: -26.147
bonds (distance) P-C4' energy: -27.026
flat angles C4'-P-C4' energy: -29.902
flat angles P-C4'-P energy: -20.352
tors. eta vs tors. theta energy: -40.291
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -462.142218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.142218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.570259 (E_RNA)
where:
Base-Base interactions energy: -337.755
where: short stacking energy: -131.886
Base-Backbone interact. energy: -0.211
local terms energy: -128.603849
where:
bonds (distance) C4'-P energy: -31.086
bonds (distance) P-C4' energy: -27.095
flat angles C4'-P-C4' energy: -28.133
flat angles P-C4'-P energy: -12.972
tors. eta vs tors. theta energy: -29.317
Dist. restrs. and SS energy: 4.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -448.238728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.238728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.019351 (E_RNA)
where:
Base-Base interactions energy: -308.154
where: short stacking energy: -113.618
Base-Backbone interact. energy: -1.090
local terms energy: -139.774853
where:
bonds (distance) C4'-P energy: -25.914
bonds (distance) P-C4' energy: -29.242
flat angles C4'-P-C4' energy: -35.014
flat angles P-C4'-P energy: -21.588
tors. eta vs tors. theta energy: -28.018
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -446.591782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.591782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.817733 (E_RNA)
where:
Base-Base interactions energy: -293.582
where: short stacking energy: -115.206
Base-Backbone interact. energy: -1.549
local terms energy: -151.687415
where:
bonds (distance) C4'-P energy: -30.976
bonds (distance) P-C4' energy: -28.202
flat angles C4'-P-C4' energy: -36.564
flat angles P-C4'-P energy: -27.039
tors. eta vs tors. theta energy: -28.906
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: 10, replica: 3
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -437.765028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.765028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.782678 (E_RNA)
where:
Base-Base interactions energy: -296.886
where: short stacking energy: -116.493
Base-Backbone interact. energy: 0.771
local terms energy: -142.667492
where:
bonds (distance) C4'-P energy: -33.048
bonds (distance) P-C4' energy: -26.517
flat angles C4'-P-C4' energy: -27.147
flat angles P-C4'-P energy: -21.969
tors. eta vs tors. theta energy: -33.986
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: 1, replica: 1
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -548.479166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.479166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.410813 (E_RNA)
where:
Base-Base interactions energy: -378.698
where: short stacking energy: -158.867
Base-Backbone interact. energy: -0.304
local terms energy: -170.408735
where:
bonds (distance) C4'-P energy: -34.765
bonds (distance) P-C4' energy: -34.158
flat angles C4'-P-C4' energy: -34.624
flat angles P-C4'-P energy: -22.916
tors. eta vs tors. theta energy: -43.946
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: 2, replica: 6
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -543.387625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.387625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.997148 (E_RNA)
where:
Base-Base interactions energy: -376.299
where: short stacking energy: -153.776
Base-Backbone interact. energy: -1.172
local terms energy: -166.526331
where:
bonds (distance) C4'-P energy: -32.612
bonds (distance) P-C4' energy: -32.220
flat angles C4'-P-C4' energy: -36.299
flat angles P-C4'-P energy: -21.545
tors. eta vs tors. theta energy: -43.850
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: 10
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -532.813631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.813631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.266335 (E_RNA)
where:
Base-Base interactions energy: -368.046
where: short stacking energy: -155.238
Base-Backbone interact. energy: -1.251
local terms energy: -163.969178
where:
bonds (distance) C4'-P energy: -31.338
bonds (distance) P-C4' energy: -34.412
flat angles C4'-P-C4' energy: -34.903
flat angles P-C4'-P energy: -21.543
tors. eta vs tors. theta energy: -41.774
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -518.908366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.908366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.419474 (E_RNA)
where:
Base-Base interactions energy: -347.933
where: short stacking energy: -135.452
Base-Backbone interact. energy: -2.952
local terms energy: -168.534373
where:
bonds (distance) C4'-P energy: -28.500
bonds (distance) P-C4' energy: -32.060
flat angles C4'-P-C4' energy: -37.025
flat angles P-C4'-P energy: -26.706
tors. eta vs tors. theta energy: -44.243
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -490.363718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.363718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.063565 (E_RNA)
where:
Base-Base interactions energy: -333.995
where: short stacking energy: -137.337
Base-Backbone interact. energy: -0.569
local terms energy: -156.499749
where:
bonds (distance) C4'-P energy: -30.247
bonds (distance) P-C4' energy: -29.552
flat angles C4'-P-C4' energy: -35.500
flat angles P-C4'-P energy: -24.002
tors. eta vs tors. theta energy: -37.199
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: 6, replica: 4
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -475.107833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.107833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.284816 (E_RNA)
where:
Base-Base interactions energy: -330.862
where: short stacking energy: -124.298
Base-Backbone interact. energy: 0.348
local terms energy: -144.770668
where:
bonds (distance) C4'-P energy: -27.536
bonds (distance) P-C4' energy: -29.959
flat angles C4'-P-C4' energy: -32.756
flat angles P-C4'-P energy: -21.325
tors. eta vs tors. theta energy: -33.194
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -462.553658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.553658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.808125 (E_RNA)
where:
Base-Base interactions energy: -312.447
where: short stacking energy: -137.792
Base-Backbone interact. energy: -0.791
local terms energy: -149.570732
where:
bonds (distance) C4'-P energy: -24.648
bonds (distance) P-C4' energy: -34.952
flat angles C4'-P-C4' energy: -31.595
flat angles P-C4'-P energy: -20.417
tors. eta vs tors. theta energy: -37.958
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: 2
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -440.371472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.371472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.391192 (E_RNA)
where:
Base-Base interactions energy: -301.097
where: short stacking energy: -111.836
Base-Backbone interact. energy: 1.115
local terms energy: -144.408515
where:
bonds (distance) C4'-P energy: -32.753
bonds (distance) P-C4' energy: -30.980
flat angles C4'-P-C4' energy: -33.643
flat angles P-C4'-P energy: -19.867
tors. eta vs tors. theta energy: -27.165
Dist. restrs. and SS energy: 4.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -420.086821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.086821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.297935 (E_RNA)
where:
Base-Base interactions energy: -280.230
where: short stacking energy: -104.531
Base-Backbone interact. energy: -0.728
local terms energy: -139.339084
where:
bonds (distance) C4'-P energy: -30.580
bonds (distance) P-C4' energy: -35.925
flat angles C4'-P-C4' energy: -29.004
flat angles P-C4'-P energy: -17.244
tors. eta vs tors. theta energy: -26.586
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -411.846918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.846918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.775181 (E_RNA)
where:
Base-Base interactions energy: -294.180
where: short stacking energy: -121.427
Base-Backbone interact. energy: 1.606
local terms energy: -120.201601
where:
bonds (distance) C4'-P energy: -24.014
bonds (distance) P-C4' energy: -26.916
flat angles C4'-P-C4' energy: -31.461
flat angles P-C4'-P energy: -8.457
tors. eta vs tors. theta energy: -29.353
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: 1
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -548.569979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.569979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.001068 (E_RNA)
where:
Base-Base interactions energy: -378.694
where: short stacking energy: -158.045
Base-Backbone interact. energy: -0.385
local terms energy: -169.922584
where:
bonds (distance) C4'-P energy: -29.665
bonds (distance) P-C4' energy: -37.309
flat angles C4'-P-C4' energy: -37.934
flat angles P-C4'-P energy: -20.015
tors. eta vs tors. theta energy: -44.999
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: 10
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -548.496923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.496923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.672733 (E_RNA)
where:
Base-Base interactions energy: -375.600
where: short stacking energy: -152.942
Base-Backbone interact. energy: -0.811
local terms energy: -172.261061
where:
bonds (distance) C4'-P energy: -31.536
bonds (distance) P-C4' energy: -34.845
flat angles C4'-P-C4' energy: -39.790
flat angles P-C4'-P energy: -27.883
tors. eta vs tors. theta energy: -38.208
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -526.970414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.970414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.381912 (E_RNA)
where:
Base-Base interactions energy: -361.348
where: short stacking energy: -153.260
Base-Backbone interact. energy: -1.378
local terms energy: -164.655839
where:
bonds (distance) C4'-P energy: -31.069
bonds (distance) P-C4' energy: -29.894
flat angles C4'-P-C4' energy: -30.630
flat angles P-C4'-P energy: -28.639
tors. eta vs tors. theta energy: -44.423
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -516.723460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.723460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.321504 (E_RNA)
where:
Base-Base interactions energy: -352.372
where: short stacking energy: -143.310
Base-Backbone interact. energy: -1.099
local terms energy: -163.850475
where:
bonds (distance) C4'-P energy: -30.419
bonds (distance) P-C4' energy: -36.006
flat angles C4'-P-C4' energy: -34.979
flat angles P-C4'-P energy: -21.123
tors. eta vs tors. theta energy: -41.324
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -520.989297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.989297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.660131 (E_RNA)
where:
Base-Base interactions energy: -362.263
where: short stacking energy: -137.931
Base-Backbone interact. energy: -0.298
local terms energy: -159.098740
where:
bonds (distance) C4'-P energy: -26.543
bonds (distance) P-C4' energy: -31.613
flat angles C4'-P-C4' energy: -32.375
flat angles P-C4'-P energy: -26.824
tors. eta vs tors. theta energy: -41.743
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -465.563887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.563887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.238555 (E_RNA)
where:
Base-Base interactions energy: -319.550
where: short stacking energy: -134.725
Base-Backbone interact. energy: -0.224
local terms energy: -146.463986
where:
bonds (distance) C4'-P energy: -25.591
bonds (distance) P-C4' energy: -31.679
flat angles C4'-P-C4' energy: -38.613
flat angles P-C4'-P energy: -15.900
tors. eta vs tors. theta energy: -34.682
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -484.684514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.684514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.061553 (E_RNA)
where:
Base-Base interactions energy: -330.120
where: short stacking energy: -115.926
Base-Backbone interact. energy: 0.379
local terms energy: -155.319992
where:
bonds (distance) C4'-P energy: -35.959
bonds (distance) P-C4' energy: -25.974
flat angles C4'-P-C4' energy: -34.237
flat angles P-C4'-P energy: -24.850
tors. eta vs tors. theta energy: -34.301
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: 8, replica: 3
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -449.474606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.474606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.988211 (E_RNA)
where:
Base-Base interactions energy: -316.231
where: short stacking energy: -124.793
Base-Backbone interact. energy: -0.550
local terms energy: -133.207128
where:
bonds (distance) C4'-P energy: -19.416
bonds (distance) P-C4' energy: -30.740
flat angles C4'-P-C4' energy: -28.221
flat angles P-C4'-P energy: -16.808
tors. eta vs tors. theta energy: -38.023
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -409.409766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.409766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.635622 (E_RNA)
where:
Base-Base interactions energy: -279.335
where: short stacking energy: -101.536
Base-Backbone interact. energy: -1.905
local terms energy: -128.395694
where:
bonds (distance) C4'-P energy: -29.726
bonds (distance) P-C4' energy: -31.349
flat angles C4'-P-C4' energy: -31.627
flat angles P-C4'-P energy: -13.099
tors. eta vs tors. theta energy: -22.595
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: 10, replica: 8
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -411.693674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.693674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.564253 (E_RNA)
where:
Base-Base interactions energy: -289.163
where: short stacking energy: -102.872
Base-Backbone interact. energy: -1.234
local terms energy: -122.167446
where:
bonds (distance) C4'-P energy: -24.040
bonds (distance) P-C4' energy: -22.693
flat angles C4'-P-C4' energy: -32.030
flat angles P-C4'-P energy: -19.247
tors. eta vs tors. theta energy: -24.156
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: 1, replica: 1
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -551.377120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.377120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.524665 (E_RNA)
where:
Base-Base interactions energy: -382.198
where: short stacking energy: -151.320
Base-Backbone interact. energy: -0.290
local terms energy: -170.037237
where:
bonds (distance) C4'-P energy: -28.055
bonds (distance) P-C4' energy: -32.227
flat angles C4'-P-C4' energy: -37.335
flat angles P-C4'-P energy: -28.870
tors. eta vs tors. theta energy: -43.550
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -541.695734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.695734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.029868 (E_RNA)
where:
Base-Base interactions energy: -359.890
where: short stacking energy: -148.140
Base-Backbone interact. energy: -0.471
local terms energy: -181.669250
where:
bonds (distance) C4'-P energy: -37.767
bonds (distance) P-C4' energy: -35.927
flat angles C4'-P-C4' energy: -41.705
flat angles P-C4'-P energy: -22.922
tors. eta vs tors. theta energy: -43.348
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: 5
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -520.890486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.890486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.500154 (E_RNA)
where:
Base-Base interactions energy: -360.675
where: short stacking energy: -148.685
Base-Backbone interact. energy: -2.427
local terms energy: -158.397775
where:
bonds (distance) C4'-P energy: -25.826
bonds (distance) P-C4' energy: -32.214
flat angles C4'-P-C4' energy: -36.115
flat angles P-C4'-P energy: -22.174
tors. eta vs tors. theta energy: -42.068
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: 4, replica: 6
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -515.015231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.015231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.230117 (E_RNA)
where:
Base-Base interactions energy: -349.967
where: short stacking energy: -146.866
Base-Backbone interact. energy: -0.661
local terms energy: -164.601959
where:
bonds (distance) C4'-P energy: -31.467
bonds (distance) P-C4' energy: -28.944
flat angles C4'-P-C4' energy: -33.837
flat angles P-C4'-P energy: -26.647
tors. eta vs tors. theta energy: -43.707
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: 5, replica: 9
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -471.638503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.638503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.912344 (E_RNA)
where:
Base-Base interactions energy: -319.457
where: short stacking energy: -125.282
Base-Backbone interact. energy: -1.303
local terms energy: -151.152308
where:
bonds (distance) C4'-P energy: -29.958
bonds (distance) P-C4' energy: -30.618
flat angles C4'-P-C4' energy: -34.353
flat angles P-C4'-P energy: -22.176
tors. eta vs tors. theta energy: -34.047
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -495.939946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.939946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.666062 (E_RNA)
where:
Base-Base interactions energy: -347.283
where: short stacking energy: -146.698
Base-Backbone interact. energy: -0.307
local terms energy: -150.075627
where:
bonds (distance) C4'-P energy: -26.530
bonds (distance) P-C4' energy: -26.926
flat angles C4'-P-C4' energy: -33.040
flat angles P-C4'-P energy: -23.199
tors. eta vs tors. theta energy: -40.382
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -474.600365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.600365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.188635 (E_RNA)
where:
Base-Base interactions energy: -323.386
where: short stacking energy: -134.358
Base-Backbone interact. energy: -0.732
local terms energy: -151.070378
where:
bonds (distance) C4'-P energy: -26.392
bonds (distance) P-C4' energy: -33.510
flat angles C4'-P-C4' energy: -33.370
flat angles P-C4'-P energy: -19.410
tors. eta vs tors. theta energy: -38.389
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -462.456832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.456832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.861284 (E_RNA)
where:
Base-Base interactions energy: -310.989
where: short stacking energy: -125.470
Base-Backbone interact. energy: 2.303
local terms energy: -154.175723
where:
bonds (distance) C4'-P energy: -32.071
bonds (distance) P-C4' energy: -29.271
flat angles C4'-P-C4' energy: -32.797
flat angles P-C4'-P energy: -23.387
tors. eta vs tors. theta energy: -36.650
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: 8
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -431.178250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.178250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.872196 (E_RNA)
where:
Base-Base interactions energy: -297.249
where: short stacking energy: -125.996
Base-Backbone interact. energy: -2.038
local terms energy: -132.585388
where:
bonds (distance) C4'-P energy: -36.392
bonds (distance) P-C4' energy: -21.635
flat angles C4'-P-C4' energy: -29.878
flat angles P-C4'-P energy: -13.466
tors. eta vs tors. theta energy: -31.214
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: 2
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -414.366317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.366317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.061159 (E_RNA)
where:
Base-Base interactions energy: -287.729
where: short stacking energy: -113.016
Base-Backbone interact. energy: -1.159
local terms energy: -126.172434
where:
bonds (distance) C4'-P energy: -30.715
bonds (distance) P-C4' energy: -19.497
flat angles C4'-P-C4' energy: -33.394
flat angles P-C4'-P energy: -16.713
tors. eta vs tors. theta energy: -25.853
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -552.119548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.119548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.486124 (E_RNA)
where:
Base-Base interactions energy: -374.695
where: short stacking energy: -158.552
Base-Backbone interact. energy: -1.854
local terms energy: -175.936892
where:
bonds (distance) C4'-P energy: -32.123
bonds (distance) P-C4' energy: -33.849
flat angles C4'-P-C4' energy: -38.113
flat angles P-C4'-P energy: -23.696
tors. eta vs tors. theta energy: -48.155
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: 2, replica: 5
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -548.256470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.256470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.855364 (E_RNA)
where:
Base-Base interactions energy: -373.568
where: short stacking energy: -161.893
Base-Backbone interact. energy: -0.522
local terms energy: -174.764972
where:
bonds (distance) C4'-P energy: -32.960
bonds (distance) P-C4' energy: -33.376
flat angles C4'-P-C4' energy: -38.255
flat angles P-C4'-P energy: -24.254
tors. eta vs tors. theta energy: -45.919
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -520.072594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.072594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.355125 (E_RNA)
where:
Base-Base interactions energy: -360.723
where: short stacking energy: -143.039
Base-Backbone interact. energy: -1.562
local terms energy: -158.070230
where:
bonds (distance) C4'-P energy: -36.698
bonds (distance) P-C4' energy: -24.349
flat angles C4'-P-C4' energy: -30.464
flat angles P-C4'-P energy: -23.014
tors. eta vs tors. theta energy: -43.545
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -493.365927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.365927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.795075 (E_RNA)
where:
Base-Base interactions energy: -347.088
where: short stacking energy: -138.899
Base-Backbone interact. energy: 0.791
local terms energy: -147.497888
where:
bonds (distance) C4'-P energy: -33.710
bonds (distance) P-C4' energy: -27.772
flat angles C4'-P-C4' energy: -33.849
flat angles P-C4'-P energy: -18.324
tors. eta vs tors. theta energy: -33.844
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -512.985210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.985210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.543770 (E_RNA)
where:
Base-Base interactions energy: -351.840
where: short stacking energy: -140.088
Base-Backbone interact. energy: -0.538
local terms energy: -162.166073
where:
bonds (distance) C4'-P energy: -26.750
bonds (distance) P-C4' energy: -34.009
flat angles C4'-P-C4' energy: -40.064
flat angles P-C4'-P energy: -23.719
tors. eta vs tors. theta energy: -37.624
Dist. restrs. and SS energy: 1.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -507.758729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.758729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.445873 (E_RNA)
where:
Base-Base interactions energy: -362.468
where: short stacking energy: -140.086
Base-Backbone interact. energy: -0.275
local terms energy: -145.703615
where:
bonds (distance) C4'-P energy: -25.412
bonds (distance) P-C4' energy: -25.856
flat angles C4'-P-C4' energy: -35.340
flat angles P-C4'-P energy: -16.347
tors. eta vs tors. theta energy: -42.748
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -457.027120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.027120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.269264 (E_RNA)
where:
Base-Base interactions energy: -303.871
where: short stacking energy: -115.908
Base-Backbone interact. energy: -0.581
local terms energy: -152.817648
where:
bonds (distance) C4'-P energy: -30.757
bonds (distance) P-C4' energy: -33.653
flat angles C4'-P-C4' energy: -33.577
flat angles P-C4'-P energy: -21.174
tors. eta vs tors. theta energy: -33.657
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -445.818872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.818872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.871955 (E_RNA)
where:
Base-Base interactions energy: -307.965
where: short stacking energy: -105.320
Base-Backbone interact. energy: -0.491
local terms energy: -138.415539
where:
bonds (distance) C4'-P energy: -32.016
bonds (distance) P-C4' energy: -24.237
flat angles C4'-P-C4' energy: -29.015
flat angles P-C4'-P energy: -18.744
tors. eta vs tors. theta energy: -34.403
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: 111
Temperature: 1.300000
Total energy: -438.109542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.109542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.914149 (E_RNA)
where:
Base-Base interactions energy: -302.993
where: short stacking energy: -118.981
Base-Backbone interact. energy: -1.281
local terms energy: -134.640618
where:
bonds (distance) C4'-P energy: -25.367
bonds (distance) P-C4' energy: -31.614
flat angles C4'-P-C4' energy: -27.989
flat angles P-C4'-P energy: -21.224
tors. eta vs tors. theta energy: -28.447
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -425.835698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.835698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.988976 (E_RNA)
where:
Base-Base interactions energy: -292.147
where: short stacking energy: -115.064
Base-Backbone interact. energy: -0.349
local terms energy: -133.492149
where:
bonds (distance) C4'-P energy: -29.297
bonds (distance) P-C4' energy: -30.113
flat angles C4'-P-C4' energy: -30.208
flat angles P-C4'-P energy: -15.006
tors. eta vs tors. theta energy: -28.868
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: 1, replica: 5
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -553.268916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.268916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.597339 (E_RNA)
where:
Base-Base interactions energy: -383.935
where: short stacking energy: -152.316
Base-Backbone interact. energy: -0.689
local terms energy: -168.973381
where:
bonds (distance) C4'-P energy: -36.895
bonds (distance) P-C4' energy: -33.507
flat angles C4'-P-C4' energy: -32.330
flat angles P-C4'-P energy: -20.115
tors. eta vs tors. theta energy: -46.126
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: 2, replica: 1
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -554.304727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.304727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.842021 (E_RNA)
where:
Base-Base interactions energy: -383.255
where: short stacking energy: -160.344
Base-Backbone interact. energy: -1.290
local terms energy: -170.296957
where:
bonds (distance) C4'-P energy: -23.269
bonds (distance) P-C4' energy: -38.639
flat angles C4'-P-C4' energy: -32.290
flat angles P-C4'-P energy: -27.564
tors. eta vs tors. theta energy: -48.535
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -522.509243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.509243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.771530 (E_RNA)
where:
Base-Base interactions energy: -358.672
where: short stacking energy: -153.678
Base-Backbone interact. energy: -0.841
local terms energy: -163.258373
where:
bonds (distance) C4'-P energy: -34.264
bonds (distance) P-C4' energy: -28.642
flat angles C4'-P-C4' energy: -37.709
flat angles P-C4'-P energy: -22.307
tors. eta vs tors. theta energy: -40.337
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -487.193783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.193783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.768197 (E_RNA)
where:
Base-Base interactions energy: -330.276
where: short stacking energy: -127.099
Base-Backbone interact. energy: 0.046
local terms energy: -157.538043
where:
bonds (distance) C4'-P energy: -24.363
bonds (distance) P-C4' energy: -34.479
flat angles C4'-P-C4' energy: -40.597
flat angles P-C4'-P energy: -22.460
tors. eta vs tors. theta energy: -35.639
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -506.899717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.899717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.596789 (E_RNA)
where:
Base-Base interactions energy: -352.252
where: short stacking energy: -140.795
Base-Backbone interact. energy: 0.773
local terms energy: -156.118480
where:
bonds (distance) C4'-P energy: -26.241
bonds (distance) P-C4' energy: -37.230
flat angles C4'-P-C4' energy: -33.417
flat angles P-C4'-P energy: -17.108
tors. eta vs tors. theta energy: -42.122
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: 6, replica: 6
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -501.816942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.816942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.142797 (E_RNA)
where:
Base-Base interactions energy: -365.948
where: short stacking energy: -144.578
Base-Backbone interact. energy: 0.431
local terms energy: -137.625116
where:
bonds (distance) C4'-P energy: -24.447
bonds (distance) P-C4' energy: -22.830
flat angles C4'-P-C4' energy: -27.820
flat angles P-C4'-P energy: -22.610
tors. eta vs tors. theta energy: -39.917
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: 7, replica: 8
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -460.575704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.575704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.398731 (E_RNA)
where:
Base-Base interactions energy: -318.492
where: short stacking energy: -123.944
Base-Backbone interact. energy: -1.447
local terms energy: -141.460147
where:
bonds (distance) C4'-P energy: -30.212
bonds (distance) P-C4' energy: -25.160
flat angles C4'-P-C4' energy: -32.631
flat angles P-C4'-P energy: -21.148
tors. eta vs tors. theta energy: -32.309
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -460.054056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.054056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.412426 (E_RNA)
where:
Base-Base interactions energy: -332.298
where: short stacking energy: -133.150
Base-Backbone interact. energy: -0.188
local terms energy: -127.926446
where:
bonds (distance) C4'-P energy: -26.204
bonds (distance) P-C4' energy: -19.649
flat angles C4'-P-C4' energy: -30.418
flat angles P-C4'-P energy: -13.800
tors. eta vs tors. theta energy: -37.855
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: 9, replica: 4
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -419.497899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.497899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.196607 (E_RNA)
where:
Base-Base interactions energy: -280.488
where: short stacking energy: -109.855
Base-Backbone interact. energy: -0.801
local terms energy: -138.907472
where:
bonds (distance) C4'-P energy: -30.735
bonds (distance) P-C4' energy: -27.937
flat angles C4'-P-C4' energy: -31.614
flat angles P-C4'-P energy: -24.151
tors. eta vs tors. theta energy: -24.470
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -406.435554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.435554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.542259 (E_RNA)
where:
Base-Base interactions energy: -280.041
where: short stacking energy: -105.453
Base-Backbone interact. energy: -0.762
local terms energy: -125.739338
where:
bonds (distance) C4'-P energy: -21.501
bonds (distance) P-C4' energy: -27.683
flat angles C4'-P-C4' energy: -31.763
flat angles P-C4'-P energy: -18.822
tors. eta vs tors. theta energy: -25.971
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: 1, replica: 5
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -547.346322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.346322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.684339 (E_RNA)
where:
Base-Base interactions energy: -380.819
where: short stacking energy: -158.852
Base-Backbone interact. energy: -0.657
local terms energy: -166.208423
where:
bonds (distance) C4'-P energy: -28.129
bonds (distance) P-C4' energy: -33.326
flat angles C4'-P-C4' energy: -32.361
flat angles P-C4'-P energy: -23.843
tors. eta vs tors. theta energy: -48.549
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -552.499156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.499156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.129094 (E_RNA)
where:
Base-Base interactions energy: -376.405
where: short stacking energy: -157.480
Base-Backbone interact. energy: -0.324
local terms energy: -176.400567
where:
bonds (distance) C4'-P energy: -32.500
bonds (distance) P-C4' energy: -36.587
flat angles C4'-P-C4' energy: -35.928
flat angles P-C4'-P energy: -28.731
tors. eta vs tors. theta energy: -42.655
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: 10
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -530.817140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.817140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.164117 (E_RNA)
where:
Base-Base interactions energy: -367.402
where: short stacking energy: -145.069
Base-Backbone interact. energy: -0.308
local terms energy: -163.453856
where:
bonds (distance) C4'-P energy: -31.739
bonds (distance) P-C4' energy: -35.672
flat angles C4'-P-C4' energy: -34.590
flat angles P-C4'-P energy: -21.516
tors. eta vs tors. theta energy: -39.936
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -499.577176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.577176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.949198 (E_RNA)
where:
Base-Base interactions energy: -357.026
where: short stacking energy: -135.391
Base-Backbone interact. energy: 0.203
local terms energy: -143.127126
where:
bonds (distance) C4'-P energy: -21.150
bonds (distance) P-C4' energy: -31.977
flat angles C4'-P-C4' energy: -27.702
flat angles P-C4'-P energy: -25.095
tors. eta vs tors. theta energy: -37.202
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: 7
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -498.451251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.451251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.343042 (E_RNA)
where:
Base-Base interactions energy: -347.159
where: short stacking energy: -137.789
Base-Backbone interact. energy: -0.712
local terms energy: -152.472178
where:
bonds (distance) C4'-P energy: -21.573
bonds (distance) P-C4' energy: -36.394
flat angles C4'-P-C4' energy: -38.325
flat angles P-C4'-P energy: -24.265
tors. eta vs tors. theta energy: -31.915
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: 6, replica: 6
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -501.252366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.252366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.801930 (E_RNA)
where:
Base-Base interactions energy: -344.422
where: short stacking energy: -136.277
Base-Backbone interact. energy: -0.555
local terms energy: -156.825152
where:
bonds (distance) C4'-P energy: -22.514
bonds (distance) P-C4' energy: -36.000
flat angles C4'-P-C4' energy: -38.177
flat angles P-C4'-P energy: -21.066
tors. eta vs tors. theta energy: -39.068
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: 7, replica: 8
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -466.283791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.283791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.759219 (E_RNA)
where:
Base-Base interactions energy: -320.203
where: short stacking energy: -127.703
Base-Backbone interact. energy: -0.414
local terms energy: -146.142238
where:
bonds (distance) C4'-P energy: -26.505
bonds (distance) P-C4' energy: -27.339
flat angles C4'-P-C4' energy: -37.733
flat angles P-C4'-P energy: -23.107
tors. eta vs tors. theta energy: -31.459
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: 3
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -449.172729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.172729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.421205 (E_RNA)
where:
Base-Base interactions energy: -320.382
where: short stacking energy: -131.622
Base-Backbone interact. energy: 0.316
local terms energy: -129.355446
where:
bonds (distance) C4'-P energy: -24.486
bonds (distance) P-C4' energy: -24.132
flat angles C4'-P-C4' energy: -32.243
flat angles P-C4'-P energy: -17.645
tors. eta vs tors. theta energy: -30.851
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: 9, replica: 4
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -424.800619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.800619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.889466 (E_RNA)
where:
Base-Base interactions energy: -300.782
where: short stacking energy: -113.038
Base-Backbone interact. energy: -1.625
local terms energy: -123.482213
where:
bonds (distance) C4'-P energy: -16.687
bonds (distance) P-C4' energy: -31.868
flat angles C4'-P-C4' energy: -31.496
flat angles P-C4'-P energy: -17.351
tors. eta vs tors. theta energy: -26.080
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: 113
Temperature: 1.350000
Total energy: -388.294689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.294689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.506949 (E_RNA)
where:
Base-Base interactions energy: -265.223
where: short stacking energy: -87.877
Base-Backbone interact. energy: 0.838
local terms energy: -124.121319
where:
bonds (distance) C4'-P energy: -29.212
bonds (distance) P-C4' energy: -26.344
flat angles C4'-P-C4' energy: -26.102
flat angles P-C4'-P energy: -18.791
tors. eta vs tors. theta energy: -23.672
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: 1, replica: 5
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -560.037026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.037026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.411109 (E_RNA)
where:
Base-Base interactions energy: -387.913
where: short stacking energy: -160.218
Base-Backbone interact. energy: -1.244
local terms energy: -171.254126
where:
bonds (distance) C4'-P energy: -23.858
bonds (distance) P-C4' energy: -31.447
flat angles C4'-P-C4' energy: -40.799
flat angles P-C4'-P energy: -25.662
tors. eta vs tors. theta energy: -49.488
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: 1
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -538.101137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.101137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.734728 (E_RNA)
where:
Base-Base interactions energy: -366.050
where: short stacking energy: -151.524
Base-Backbone interact. energy: -0.831
local terms energy: -171.853399
where:
bonds (distance) C4'-P energy: -32.579
bonds (distance) P-C4' energy: -32.571
flat angles C4'-P-C4' energy: -34.692
flat angles P-C4'-P energy: -28.306
tors. eta vs tors. theta energy: -43.705
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -525.842159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.842159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.947222 (E_RNA)
where:
Base-Base interactions energy: -365.286
where: short stacking energy: -149.299
Base-Backbone interact. energy: 0.340
local terms energy: -161.001704
where:
bonds (distance) C4'-P energy: -32.893
bonds (distance) P-C4' energy: -29.664
flat angles C4'-P-C4' energy: -32.034
flat angles P-C4'-P energy: -22.438
tors. eta vs tors. theta energy: -43.973
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: 4, replica: 9
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -502.197579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.197579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.464385 (E_RNA)
where:
Base-Base interactions energy: -347.269
where: short stacking energy: -144.889
Base-Backbone interact. energy: 0.158
local terms energy: -155.352770
where:
bonds (distance) C4'-P energy: -36.607
bonds (distance) P-C4' energy: -28.974
flat angles C4'-P-C4' energy: -33.182
flat angles P-C4'-P energy: -17.153
tors. eta vs tors. theta energy: -39.436
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: 6
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -505.824158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.824158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.273594 (E_RNA)
where:
Base-Base interactions energy: -353.259
where: short stacking energy: -137.804
Base-Backbone interact. energy: 0.127
local terms energy: -153.140917
where:
bonds (distance) C4'-P energy: -29.169
bonds (distance) P-C4' energy: -32.883
flat angles C4'-P-C4' energy: -30.293
flat angles P-C4'-P energy: -24.424
tors. eta vs tors. theta energy: -36.372
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: 6, replica: 7
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -480.824917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.824917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.367485 (E_RNA)
where:
Base-Base interactions energy: -331.400
where: short stacking energy: -142.039
Base-Backbone interact. energy: -1.136
local terms energy: -148.831712
where:
bonds (distance) C4'-P energy: -27.050
bonds (distance) P-C4' energy: -25.612
flat angles C4'-P-C4' energy: -31.271
flat angles P-C4'-P energy: -24.828
tors. eta vs tors. theta energy: -40.071
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -463.960975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.960975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.380703 (E_RNA)
where:
Base-Base interactions energy: -317.864
where: short stacking energy: -128.217
Base-Backbone interact. energy: -0.175
local terms energy: -146.341136
where:
bonds (distance) C4'-P energy: -29.266
bonds (distance) P-C4' energy: -28.580
flat angles C4'-P-C4' energy: -31.594
flat angles P-C4'-P energy: -24.908
tors. eta vs tors. theta energy: -31.992
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: 8, replica: 8
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -460.700189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.700189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.280512 (E_RNA)
where:
Base-Base interactions energy: -319.472
where: short stacking energy: -126.369
Base-Backbone interact. energy: 5.580
local terms energy: -147.389080
where:
bonds (distance) C4'-P energy: -28.290
bonds (distance) P-C4' energy: -31.693
flat angles C4'-P-C4' energy: -37.354
flat angles P-C4'-P energy: -22.042
tors. eta vs tors. theta energy: -28.009
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: 2
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -387.787121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.787121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.507187 (E_RNA)
where:
Base-Base interactions energy: -273.682
where: short stacking energy: -102.907
Base-Backbone interact. energy: -0.432
local terms energy: -114.392437
where:
bonds (distance) C4'-P energy: -25.259
bonds (distance) P-C4' energy: -26.573
flat angles C4'-P-C4' energy: -22.374
flat angles P-C4'-P energy: -15.965
tors. eta vs tors. theta energy: -24.222
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: 4
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -437.042670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.042670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.566908 (E_RNA)
where:
Base-Base interactions energy: -316.031
where: short stacking energy: -117.671
Base-Backbone interact. energy: 5.739
local terms energy: -127.275267
where:
bonds (distance) C4'-P energy: -29.003
bonds (distance) P-C4' energy: -24.006
flat angles C4'-P-C4' energy: -31.563
flat angles P-C4'-P energy: -14.880
tors. eta vs tors. theta energy: -27.823
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: 5
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -561.038702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.038702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.656025 (E_RNA)
where:
Base-Base interactions energy: -393.735
where: short stacking energy: -158.095
Base-Backbone interact. energy: -0.526
local terms energy: -167.395611
where:
bonds (distance) C4'-P energy: -29.756
bonds (distance) P-C4' energy: -30.089
flat angles C4'-P-C4' energy: -34.580
flat angles P-C4'-P energy: -26.395
tors. eta vs tors. theta energy: -46.576
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: 10
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -533.745162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.745162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.829326 (E_RNA)
where:
Base-Base interactions energy: -356.387
where: short stacking energy: -146.238
Base-Backbone interact. energy: -0.490
local terms energy: -176.952644
where:
bonds (distance) C4'-P energy: -37.489
bonds (distance) P-C4' energy: -34.397
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -31.409
tors. eta vs tors. theta energy: -41.507
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: 3, replica: 1
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -525.084852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.084852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.421769 (E_RNA)
where:
Base-Base interactions energy: -356.164
where: short stacking energy: -137.110
Base-Backbone interact. energy: -0.117
local terms energy: -169.139899
where:
bonds (distance) C4'-P energy: -35.259
bonds (distance) P-C4' energy: -29.406
flat angles C4'-P-C4' energy: -33.588
flat angles P-C4'-P energy: -24.112
tors. eta vs tors. theta energy: -46.775
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: 6
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -494.636176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.636176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.932573 (E_RNA)
where:
Base-Base interactions energy: -341.403
where: short stacking energy: -143.363
Base-Backbone interact. energy: 2.376
local terms energy: -155.906375
where:
bonds (distance) C4'-P energy: -33.391
bonds (distance) P-C4' energy: -28.319
flat angles C4'-P-C4' energy: -34.859
flat angles P-C4'-P energy: -23.749
tors. eta vs tors. theta energy: -35.590
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -498.652838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.652838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.717284 (E_RNA)
where:
Base-Base interactions energy: -344.600
where: short stacking energy: -138.416
Base-Backbone interact. energy: -0.004
local terms energy: -155.112392
where:
bonds (distance) C4'-P energy: -29.352
bonds (distance) P-C4' energy: -37.588
flat angles C4'-P-C4' energy: -32.582
flat angles P-C4'-P energy: -19.715
tors. eta vs tors. theta energy: -35.874
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -472.507890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.507890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.079800 (E_RNA)
where:
Base-Base interactions energy: -332.938
where: short stacking energy: -138.163
Base-Backbone interact. energy: 0.540
local terms energy: -140.681513
where:
bonds (distance) C4'-P energy: -26.997
bonds (distance) P-C4' energy: -29.663
flat angles C4'-P-C4' energy: -32.349
flat angles P-C4'-P energy: -16.874
tors. eta vs tors. theta energy: -34.798
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: 7
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -478.991383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.991383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.159326 (E_RNA)
where:
Base-Base interactions energy: -336.164
where: short stacking energy: -135.138
Base-Backbone interact. energy: -0.337
local terms energy: -142.658447
where:
bonds (distance) C4'-P energy: -30.572
bonds (distance) P-C4' energy: -34.137
flat angles C4'-P-C4' energy: -28.834
flat angles P-C4'-P energy: -15.066
tors. eta vs tors. theta energy: -34.049
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -431.531416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.531416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.059282 (E_RNA)
where:
Base-Base interactions energy: -291.289
where: short stacking energy: -116.354
Base-Backbone interact. energy: 0.040
local terms energy: -142.810473
where:
bonds (distance) C4'-P energy: -28.014
bonds (distance) P-C4' energy: -31.987
flat angles C4'-P-C4' energy: -33.550
flat angles P-C4'-P energy: -21.952
tors. eta vs tors. theta energy: -27.307
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -410.564476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.564476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.272973 (E_RNA)
where:
Base-Base interactions energy: -284.815
where: short stacking energy: -111.493
Base-Backbone interact. energy: -0.624
local terms energy: -126.833918
where:
bonds (distance) C4'-P energy: -24.211
bonds (distance) P-C4' energy: -17.427
flat angles C4'-P-C4' energy: -30.111
flat angles P-C4'-P energy: -22.009
tors. eta vs tors. theta energy: -33.076
Dist. restrs. and SS energy: 1.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -447.476242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.476242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.699465 (E_RNA)
where:
Base-Base interactions energy: -308.402
where: short stacking energy: -114.470
Base-Backbone interact. energy: -1.843
local terms energy: -137.454791
where:
bonds (distance) C4'-P energy: -25.435
bonds (distance) P-C4' energy: -29.668
flat angles C4'-P-C4' energy: -31.306
flat angles P-C4'-P energy: -16.503
tors. eta vs tors. theta energy: -34.543
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: 1, replica: 10
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -557.707264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.707264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.753943 (E_RNA)
where:
Base-Base interactions energy: -390.801
where: short stacking energy: -166.519
Base-Backbone interact. energy: 0.595
local terms energy: -167.547751
where:
bonds (distance) C4'-P energy: -26.439
bonds (distance) P-C4' energy: -37.248
flat angles C4'-P-C4' energy: -35.169
flat angles P-C4'-P energy: -22.718
tors. eta vs tors. theta energy: -45.974
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: 2, replica: 5
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -548.880014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.880014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.376344 (E_RNA)
where:
Base-Base interactions energy: -382.084
where: short stacking energy: -155.413
Base-Backbone interact. energy: 2.213
local terms energy: -169.505256
where:
bonds (distance) C4'-P energy: -28.874
bonds (distance) P-C4' energy: -34.879
flat angles C4'-P-C4' energy: -36.567
flat angles P-C4'-P energy: -22.010
tors. eta vs tors. theta energy: -47.176
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -516.183446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.183446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.479976 (E_RNA)
where:
Base-Base interactions energy: -349.385
where: short stacking energy: -148.877
Base-Backbone interact. energy: -1.606
local terms energy: -165.489261
where:
bonds (distance) C4'-P energy: -31.549
bonds (distance) P-C4' energy: -27.203
flat angles C4'-P-C4' energy: -34.182
flat angles P-C4'-P energy: -27.799
tors. eta vs tors. theta energy: -44.757
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: 1
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -516.230527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.230527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.349360 (E_RNA)
where:
Base-Base interactions energy: -358.553
where: short stacking energy: -132.864
Base-Backbone interact. energy: -0.880
local terms energy: -156.917259
where:
bonds (distance) C4'-P energy: -32.476
bonds (distance) P-C4' energy: -31.456
flat angles C4'-P-C4' energy: -36.150
flat angles P-C4'-P energy: -23.798
tors. eta vs tors. theta energy: -33.037
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -477.799811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.799811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.937463 (E_RNA)
where:
Base-Base interactions energy: -331.564
where: short stacking energy: -145.472
Base-Backbone interact. energy: -0.103
local terms energy: -146.269767
where:
bonds (distance) C4'-P energy: -28.246
bonds (distance) P-C4' energy: -30.886
flat angles C4'-P-C4' energy: -29.072
flat angles P-C4'-P energy: -23.617
tors. eta vs tors. theta energy: -34.449
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: 6, replica: 9
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -489.318186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.318186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.226324 (E_RNA)
where:
Base-Base interactions energy: -328.204
where: short stacking energy: -129.959
Base-Backbone interact. energy: -1.377
local terms energy: -160.644780
where:
bonds (distance) C4'-P energy: -35.172
bonds (distance) P-C4' energy: -29.922
flat angles C4'-P-C4' energy: -34.248
flat angles P-C4'-P energy: -20.969
tors. eta vs tors. theta energy: -40.335
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -479.422641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.422641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.699497 (E_RNA)
where:
Base-Base interactions energy: -340.458
where: short stacking energy: -124.849
Base-Backbone interact. energy: -0.719
local terms energy: -138.522139
where:
bonds (distance) C4'-P energy: -27.422
bonds (distance) P-C4' energy: -27.698
flat angles C4'-P-C4' energy: -31.816
flat angles P-C4'-P energy: -10.865
tors. eta vs tors. theta energy: -40.721
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: 2
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -432.837061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.837061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.899399 (E_RNA)
where:
Base-Base interactions energy: -298.116
where: short stacking energy: -111.345
Base-Backbone interact. energy: 1.238
local terms energy: -136.020945
where:
bonds (distance) C4'-P energy: -30.227
bonds (distance) P-C4' energy: -26.124
flat angles C4'-P-C4' energy: -30.008
flat angles P-C4'-P energy: -22.215
tors. eta vs tors. theta energy: -27.447
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: 9, replica: 4
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -440.347445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.347445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.651726 (E_RNA)
where:
Base-Base interactions energy: -311.418
where: short stacking energy: -122.734
Base-Backbone interact. energy: 0.628
local terms energy: -129.862609
where:
bonds (distance) C4'-P energy: -23.723
bonds (distance) P-C4' energy: -24.564
flat angles C4'-P-C4' energy: -29.599
flat angles P-C4'-P energy: -19.475
tors. eta vs tors. theta energy: -32.503
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: 8
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -421.375363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.375363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.703663 (E_RNA)
where:
Base-Base interactions energy: -298.029
where: short stacking energy: -112.628
Base-Backbone interact. energy: -1.025
local terms energy: -122.649877
where:
bonds (distance) C4'-P energy: -26.469
bonds (distance) P-C4' energy: -22.775
flat angles C4'-P-C4' energy: -32.385
flat angles P-C4'-P energy: -12.352
tors. eta vs tors. theta energy: -28.668
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -554.884122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.884122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.212534 (E_RNA)
where:
Base-Base interactions energy: -387.843
where: short stacking energy: -166.483
Base-Backbone interact. energy: 2.264
local terms energy: -169.633986
where:
bonds (distance) C4'-P energy: -35.432
bonds (distance) P-C4' energy: -31.374
flat angles C4'-P-C4' energy: -33.234
flat angles P-C4'-P energy: -23.519
tors. eta vs tors. theta energy: -46.075
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: 2, replica: 5
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -537.576984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.576984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.715195 (E_RNA)
where:
Base-Base interactions energy: -370.603
where: short stacking energy: -142.356
Base-Backbone interact. energy: -2.028
local terms energy: -166.084673
where:
bonds (distance) C4'-P energy: -35.068
bonds (distance) P-C4' energy: -30.571
flat angles C4'-P-C4' energy: -35.331
flat angles P-C4'-P energy: -25.609
tors. eta vs tors. theta energy: -39.506
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -530.196671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.196671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.818129 (E_RNA)
where:
Base-Base interactions energy: -343.830
where: short stacking energy: -140.358
Base-Backbone interact. energy: -0.643
local terms energy: -186.345444
where:
bonds (distance) C4'-P energy: -39.567
bonds (distance) P-C4' energy: -40.746
flat angles C4'-P-C4' energy: -37.924
flat angles P-C4'-P energy: -21.190
tors. eta vs tors. theta energy: -46.918
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -512.913830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.913830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.356609 (E_RNA)
where:
Base-Base interactions energy: -346.540
where: short stacking energy: -143.200
Base-Backbone interact. energy: -0.576
local terms energy: -166.240587
where:
bonds (distance) C4'-P energy: -27.951
bonds (distance) P-C4' energy: -32.937
flat angles C4'-P-C4' energy: -40.214
flat angles P-C4'-P energy: -23.643
tors. eta vs tors. theta energy: -41.496
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -482.789634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.789634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.206534 (E_RNA)
where:
Base-Base interactions energy: -338.423
where: short stacking energy: -140.904
Base-Backbone interact. energy: -0.513
local terms energy: -144.270575
where:
bonds (distance) C4'-P energy: -28.316
bonds (distance) P-C4' energy: -29.749
flat angles C4'-P-C4' energy: -30.650
flat angles P-C4'-P energy: -17.979
tors. eta vs tors. theta energy: -37.576
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: 117
Temperature: 1.150000
Total energy: -468.581969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.581969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.509678 (E_RNA)
where:
Base-Base interactions energy: -326.374
where: short stacking energy: -128.854
Base-Backbone interact. energy: 2.850
local terms energy: -145.985663
where:
bonds (distance) C4'-P energy: -27.924
bonds (distance) P-C4' energy: -31.817
flat angles C4'-P-C4' energy: -36.779
flat angles P-C4'-P energy: -15.209
tors. eta vs tors. theta energy: -34.257
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -464.723557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.723557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.151176 (E_RNA)
where:
Base-Base interactions energy: -328.196
where: short stacking energy: -138.303
Base-Backbone interact. energy: -0.703
local terms energy: -136.251885
where:
bonds (distance) C4'-P energy: -28.050
bonds (distance) P-C4' energy: -32.105
flat angles C4'-P-C4' energy: -23.043
flat angles P-C4'-P energy: -18.266
tors. eta vs tors. theta energy: -34.787
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: 8, replica: 4
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -457.179326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.179326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.458747 (E_RNA)
where:
Base-Base interactions energy: -327.382
where: short stacking energy: -130.057
Base-Backbone interact. energy: -0.478
local terms energy: -129.598562
where:
bonds (distance) C4'-P energy: -22.039
bonds (distance) P-C4' energy: -24.115
flat angles C4'-P-C4' energy: -31.193
flat angles P-C4'-P energy: -15.906
tors. eta vs tors. theta energy: -36.346
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -420.115204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.115204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.537233 (E_RNA)
where:
Base-Base interactions energy: -290.650
where: short stacking energy: -104.652
Base-Backbone interact. energy: 0.799
local terms energy: -130.686454
where:
bonds (distance) C4'-P energy: -27.784
bonds (distance) P-C4' energy: -32.291
flat angles C4'-P-C4' energy: -29.341
flat angles P-C4'-P energy: -14.329
tors. eta vs tors. theta energy: -26.941
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: 8
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -430.414748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.414748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.127235 (E_RNA)
where:
Base-Base interactions energy: -313.289
where: short stacking energy: -121.930
Base-Backbone interact. energy: 1.137
local terms energy: -118.975801
where:
bonds (distance) C4'-P energy: -17.531
bonds (distance) P-C4' energy: -36.253
flat angles C4'-P-C4' energy: -26.138
flat angles P-C4'-P energy: -12.046
tors. eta vs tors. theta energy: -27.008
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: 1, replica: 10
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -545.172221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.172221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.528048 (E_RNA)
where:
Base-Base interactions energy: -367.865
where: short stacking energy: -157.683
Base-Backbone interact. energy: -0.225
local terms energy: -177.438066
where:
bonds (distance) C4'-P energy: -34.923
bonds (distance) P-C4' energy: -36.150
flat angles C4'-P-C4' energy: -41.368
flat angles P-C4'-P energy: -22.547
tors. eta vs tors. theta energy: -42.450
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -545.959271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.959271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.777669 (E_RNA)
where:
Base-Base interactions energy: -379.629
where: short stacking energy: -152.249
Base-Backbone interact. energy: -2.682
local terms energy: -164.466040
where:
bonds (distance) C4'-P energy: -24.161
bonds (distance) P-C4' energy: -34.196
flat angles C4'-P-C4' energy: -34.929
flat angles P-C4'-P energy: -26.205
tors. eta vs tors. theta energy: -44.976
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: 3, replica: 1
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -531.235527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.235527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.998578 (E_RNA)
where:
Base-Base interactions energy: -353.689
where: short stacking energy: -146.525
Base-Backbone interact. energy: -2.847
local terms energy: -175.462258
where:
bonds (distance) C4'-P energy: -35.396
bonds (distance) P-C4' energy: -33.899
flat angles C4'-P-C4' energy: -34.956
flat angles P-C4'-P energy: -27.047
tors. eta vs tors. theta energy: -44.165
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: 6
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -508.368093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.368093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.510257 (E_RNA)
where:
Base-Base interactions energy: -347.811
where: short stacking energy: -140.739
Base-Backbone interact. energy: -0.363
local terms energy: -160.335864
where:
bonds (distance) C4'-P energy: -33.327
bonds (distance) P-C4' energy: -32.282
flat angles C4'-P-C4' energy: -34.668
flat angles P-C4'-P energy: -23.157
tors. eta vs tors. theta energy: -36.902
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: 7
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -503.198996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.198996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.409508 (E_RNA)
where:
Base-Base interactions energy: -355.909
where: short stacking energy: -142.084
Base-Backbone interact. energy: -0.810
local terms energy: -146.691291
where:
bonds (distance) C4'-P energy: -25.570
bonds (distance) P-C4' energy: -26.133
flat angles C4'-P-C4' energy: -32.110
flat angles P-C4'-P energy: -19.861
tors. eta vs tors. theta energy: -43.017
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: 3
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -474.118851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.118851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.216043 (E_RNA)
where:
Base-Base interactions energy: -337.062
where: short stacking energy: -135.366
Base-Backbone interact. energy: -0.595
local terms energy: -136.558892
where:
bonds (distance) C4'-P energy: -25.572
bonds (distance) P-C4' energy: -16.447
flat angles C4'-P-C4' energy: -36.738
flat angles P-C4'-P energy: -22.100
tors. eta vs tors. theta energy: -35.702
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: 4
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -466.287837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.287837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.539114 (E_RNA)
where:
Base-Base interactions energy: -318.008
where: short stacking energy: -126.761
Base-Backbone interact. energy: -0.842
local terms energy: -147.689296
where:
bonds (distance) C4'-P energy: -25.057
bonds (distance) P-C4' energy: -31.029
flat angles C4'-P-C4' energy: -33.389
flat angles P-C4'-P energy: -23.589
tors. eta vs tors. theta energy: -34.626
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -443.660780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.660780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.849247 (E_RNA)
where:
Base-Base interactions energy: -313.292
where: short stacking energy: -121.427
Base-Backbone interact. energy: -1.233
local terms energy: -129.323889
where:
bonds (distance) C4'-P energy: -27.635
bonds (distance) P-C4' energy: -27.919
flat angles C4'-P-C4' energy: -31.890
flat angles P-C4'-P energy: -10.387
tors. eta vs tors. theta energy: -31.493
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: 9, replica: 8
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -428.355226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.355226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.789893 (E_RNA)
where:
Base-Base interactions energy: -300.946
where: short stacking energy: -114.563
Base-Backbone interact. energy: 0.582
local terms energy: -128.425974
where:
bonds (distance) C4'-P energy: -20.469
bonds (distance) P-C4' energy: -27.451
flat angles C4'-P-C4' energy: -31.586
flat angles P-C4'-P energy: -23.333
tors. eta vs tors. theta energy: -25.586
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -425.361954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.361954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.534847 (E_RNA)
where:
Base-Base interactions energy: -297.098
where: short stacking energy: -110.958
Base-Backbone interact. energy: -0.378
local terms energy: -128.059571
where:
bonds (distance) C4'-P energy: -23.375
bonds (distance) P-C4' energy: -34.962
flat angles C4'-P-C4' energy: -25.687
flat angles P-C4'-P energy: -16.490
tors. eta vs tors. theta energy: -27.546
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: 10
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -532.655706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.655706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.790903 (E_RNA)
where:
Base-Base interactions energy: -364.042
where: short stacking energy: -154.280
Base-Backbone interact. energy: 1.063
local terms energy: -169.811733
where:
bonds (distance) C4'-P energy: -37.887
bonds (distance) P-C4' energy: -32.944
flat angles C4'-P-C4' energy: -37.397
flat angles P-C4'-P energy: -22.354
tors. eta vs tors. theta energy: -39.230
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -537.189553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.189553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.527285 (E_RNA)
where:
Base-Base interactions energy: -368.112
where: short stacking energy: -148.081
Base-Backbone interact. energy: -3.482
local terms energy: -165.933202
where:
bonds (distance) C4'-P energy: -33.042
bonds (distance) P-C4' energy: -31.119
flat angles C4'-P-C4' energy: -37.670
flat angles P-C4'-P energy: -21.303
tors. eta vs tors. theta energy: -42.799
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: 119
Temperature: 1.000000
Total energy: -546.920272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.920272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.018104 (E_RNA)
where:
Base-Base interactions energy: -371.287
where: short stacking energy: -151.959
Base-Backbone interact. energy: -0.842
local terms energy: -175.889389
where:
bonds (distance) C4'-P energy: -29.937
bonds (distance) P-C4' energy: -38.191
flat angles C4'-P-C4' energy: -40.009
flat angles P-C4'-P energy: -24.401
tors. eta vs tors. theta energy: -43.352
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: 4, replica: 7
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -509.353182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.353182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.681593 (E_RNA)
where:
Base-Base interactions energy: -344.173
where: short stacking energy: -138.359
Base-Backbone interact. energy: -1.808
local terms energy: -163.700746
where:
bonds (distance) C4'-P energy: -31.999
bonds (distance) P-C4' energy: -30.119
flat angles C4'-P-C4' energy: -34.443
flat angles P-C4'-P energy: -25.558
tors. eta vs tors. theta energy: -41.581
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: 6
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -501.523298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.523298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.052484 (E_RNA)
where:
Base-Base interactions energy: -355.358
where: short stacking energy: -141.806
Base-Backbone interact. energy: -0.723
local terms energy: -145.971757
where:
bonds (distance) C4'-P energy: -29.591
bonds (distance) P-C4' energy: -24.598
flat angles C4'-P-C4' energy: -35.215
flat angles P-C4'-P energy: -15.477
tors. eta vs tors. theta energy: -41.091
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -483.091805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.091805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.443264 (E_RNA)
where:
Base-Base interactions energy: -343.061
where: short stacking energy: -137.075
Base-Backbone interact. energy: -0.413
local terms energy: -139.969404
where:
bonds (distance) C4'-P energy: -27.384
bonds (distance) P-C4' energy: -25.978
flat angles C4'-P-C4' energy: -31.171
flat angles P-C4'-P energy: -16.729
tors. eta vs tors. theta energy: -38.707
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: 7, replica: 3
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -465.196557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.196557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.698337 (E_RNA)
where:
Base-Base interactions energy: -318.672
where: short stacking energy: -123.904
Base-Backbone interact. energy: -0.718
local terms energy: -146.308425
where:
bonds (distance) C4'-P energy: -26.808
bonds (distance) P-C4' energy: -33.928
flat angles C4'-P-C4' energy: -27.864
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -35.072
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -452.793256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.793256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.184957 (E_RNA)
where:
Base-Base interactions energy: -305.035
where: short stacking energy: -119.307
Base-Backbone interact. energy: -1.011
local terms energy: -147.138837
where:
bonds (distance) C4'-P energy: -35.195
bonds (distance) P-C4' energy: -35.205
flat angles C4'-P-C4' energy: -28.971
flat angles P-C4'-P energy: -19.092
tors. eta vs tors. theta energy: -28.675
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -448.343149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.343149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.931979 (E_RNA)
where:
Base-Base interactions energy: -311.708
where: short stacking energy: -122.234
Base-Backbone interact. energy: -0.536
local terms energy: -136.687417
where:
bonds (distance) C4'-P energy: -32.790
bonds (distance) P-C4' energy: -31.060
flat angles C4'-P-C4' energy: -30.276
flat angles P-C4'-P energy: -13.485
tors. eta vs tors. theta energy: -29.076
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -421.883948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.883948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.255430 (E_RNA)
where:
Base-Base interactions energy: -299.440
where: short stacking energy: -120.733
Base-Backbone interact. energy: -0.667
local terms energy: -122.148022
where:
bonds (distance) C4'-P energy: -31.634
bonds (distance) P-C4' energy: -28.820
flat angles C4'-P-C4' energy: -17.215
flat angles P-C4'-P energy: -13.764
tors. eta vs tors. theta energy: -30.715
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -549.778803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.778803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.964641 (E_RNA)
where:
Base-Base interactions energy: -375.358
where: short stacking energy: -152.591
Base-Backbone interact. energy: -0.974
local terms energy: -173.632833
where:
bonds (distance) C4'-P energy: -33.447
bonds (distance) P-C4' energy: -28.623
flat angles C4'-P-C4' energy: -38.178
flat angles P-C4'-P energy: -27.927
tors. eta vs tors. theta energy: -45.457
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -533.070501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.070501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.596223 (E_RNA)
where:
Base-Base interactions energy: -372.392
where: short stacking energy: -150.903
Base-Backbone interact. energy: -1.063
local terms energy: -160.141295
where:
bonds (distance) C4'-P energy: -28.745
bonds (distance) P-C4' energy: -37.221
flat angles C4'-P-C4' energy: -36.255
flat angles P-C4'-P energy: -20.196
tors. eta vs tors. theta energy: -37.724
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -547.949158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.949158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.248680 (E_RNA)
where:
Base-Base interactions energy: -377.693
where: short stacking energy: -158.327
Base-Backbone interact. energy: -0.798
local terms energy: -169.757927
where:
bonds (distance) C4'-P energy: -36.656
bonds (distance) P-C4' energy: -31.916
flat angles C4'-P-C4' energy: -37.552
flat angles P-C4'-P energy: -19.524
tors. eta vs tors. theta energy: -44.110
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: 7
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -522.981207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.981207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.914039 (E_RNA)
where:
Base-Base interactions energy: -354.776
where: short stacking energy: -142.930
Base-Backbone interact. energy: -0.626
local terms energy: -168.512196
where:
bonds (distance) C4'-P energy: -30.292
bonds (distance) P-C4' energy: -38.216
flat angles C4'-P-C4' energy: -37.228
flat angles P-C4'-P energy: -21.221
tors. eta vs tors. theta energy: -41.555
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: 5, replica: 4
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -489.789266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.789266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.545252 (E_RNA)
where:
Base-Base interactions energy: -341.406
where: short stacking energy: -144.941
Base-Backbone interact. energy: 0.592
local terms energy: -149.731557
where:
bonds (distance) C4'-P energy: -30.820
bonds (distance) P-C4' energy: -30.571
flat angles C4'-P-C4' energy: -28.319
flat angles P-C4'-P energy: -22.061
tors. eta vs tors. theta energy: -37.960
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: 6
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -496.346671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.346671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.300408 (E_RNA)
where:
Base-Base interactions energy: -344.204
where: short stacking energy: -134.075
Base-Backbone interact. energy: -0.950
local terms energy: -153.146396
where:
bonds (distance) C4'-P energy: -24.171
bonds (distance) P-C4' energy: -32.170
flat angles C4'-P-C4' energy: -33.798
flat angles P-C4'-P energy: -22.895
tors. eta vs tors. theta energy: -40.112
Dist. restrs. and SS energy: 1.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -470.498386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.498386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.029355 (E_RNA)
where:
Base-Base interactions energy: -338.128
where: short stacking energy: -135.715
Base-Backbone interact. energy: 1.946
local terms energy: -134.847082
where:
bonds (distance) C4'-P energy: -27.483
bonds (distance) P-C4' energy: -28.479
flat angles C4'-P-C4' energy: -26.319
flat angles P-C4'-P energy: -13.480
tors. eta vs tors. theta energy: -39.086
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: 3
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -447.705717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.705717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.001708 (E_RNA)
where:
Base-Base interactions energy: -317.694
where: short stacking energy: -122.710
Base-Backbone interact. energy: 1.074
local terms energy: -131.381560
where:
bonds (distance) C4'-P energy: -28.711
bonds (distance) P-C4' energy: -23.677
flat angles C4'-P-C4' energy: -27.671
flat angles P-C4'-P energy: -20.722
tors. eta vs tors. theta energy: -30.601
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -425.345249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.345249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.618328 (E_RNA)
where:
Base-Base interactions energy: -294.284
where: short stacking energy: -111.486
Base-Backbone interact. energy: -0.983
local terms energy: -130.351794
where:
bonds (distance) C4'-P energy: -20.731
bonds (distance) P-C4' energy: -33.668
flat angles C4'-P-C4' energy: -30.070
flat angles P-C4'-P energy: -20.014
tors. eta vs tors. theta energy: -25.868
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: 10, replica: 8
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -424.980931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.980931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.468709 (E_RNA)
where:
Base-Base interactions energy: -301.140
where: short stacking energy: -111.857
Base-Backbone interact. energy: -0.462
local terms energy: -123.866603
where:
bonds (distance) C4'-P energy: -30.065
bonds (distance) P-C4' energy: -24.109
flat angles C4'-P-C4' energy: -24.958
flat angles P-C4'-P energy: -20.017
tors. eta vs tors. theta energy: -24.718
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: 1
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -549.691910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.691910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.981595 (E_RNA)
where:
Base-Base interactions energy: -372.323
where: short stacking energy: -152.592
Base-Backbone interact. energy: -0.920
local terms energy: -176.738461
where:
bonds (distance) C4'-P energy: -34.575
bonds (distance) P-C4' energy: -39.474
flat angles C4'-P-C4' energy: -39.248
flat angles P-C4'-P energy: -23.870
tors. eta vs tors. theta energy: -39.571
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: 121
Temperature: 0.950000
Total energy: -543.167263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.167263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.453596 (E_RNA)
where:
Base-Base interactions energy: -367.626
where: short stacking energy: -146.446
Base-Backbone interact. energy: -3.754
local terms energy: -172.074119
where:
bonds (distance) C4'-P energy: -28.080
bonds (distance) P-C4' energy: -29.668
flat angles C4'-P-C4' energy: -39.457
flat angles P-C4'-P energy: -28.066
tors. eta vs tors. theta energy: -46.804
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: 10
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -525.706511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.706511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.045813 (E_RNA)
where:
Base-Base interactions energy: -358.905
where: short stacking energy: -152.385
Base-Backbone interact. energy: 0.378
local terms energy: -167.518909
where:
bonds (distance) C4'-P energy: -27.306
bonds (distance) P-C4' energy: -36.415
flat angles C4'-P-C4' energy: -35.109
flat angles P-C4'-P energy: -26.096
tors. eta vs tors. theta energy: -42.593
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: 121
Temperature: 1.050000
Total energy: -515.015526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.015526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.226896 (E_RNA)
where:
Base-Base interactions energy: -355.953
where: short stacking energy: -142.770
Base-Backbone interact. energy: -0.700
local terms energy: -158.574473
where:
bonds (distance) C4'-P energy: -30.766
bonds (distance) P-C4' energy: -31.918
flat angles C4'-P-C4' energy: -31.082
flat angles P-C4'-P energy: -21.303
tors. eta vs tors. theta energy: -43.506
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: 7
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -500.777411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.777411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.537302 (E_RNA)
where:
Base-Base interactions energy: -345.885
where: short stacking energy: -128.284
Base-Backbone interact. energy: 3.614
local terms energy: -159.266533
where:
bonds (distance) C4'-P energy: -31.125
bonds (distance) P-C4' energy: -33.287
flat angles C4'-P-C4' energy: -35.845
flat angles P-C4'-P energy: -21.211
tors. eta vs tors. theta energy: -37.799
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: 6
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -500.604270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.604270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.330305 (E_RNA)
where:
Base-Base interactions energy: -352.694
where: short stacking energy: -149.682
Base-Backbone interact. energy: 0.157
local terms energy: -148.793262
where:
bonds (distance) C4'-P energy: -26.352
bonds (distance) P-C4' energy: -34.146
flat angles C4'-P-C4' energy: -29.211
flat angles P-C4'-P energy: -17.132
tors. eta vs tors. theta energy: -41.953
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -473.097313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.097313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.663437 (E_RNA)
where:
Base-Base interactions energy: -317.080
where: short stacking energy: -128.062
Base-Backbone interact. energy: 0.315
local terms energy: -156.899238
where:
bonds (distance) C4'-P energy: -34.434
bonds (distance) P-C4' energy: -31.360
flat angles C4'-P-C4' energy: -28.390
flat angles P-C4'-P energy: -25.641
tors. eta vs tors. theta energy: -37.074
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -452.865517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.865517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.975939 (E_RNA)
where:
Base-Base interactions energy: -305.313
where: short stacking energy: -116.556
Base-Backbone interact. energy: 1.154
local terms energy: -148.816835
where:
bonds (distance) C4'-P energy: -36.337
bonds (distance) P-C4' energy: -32.065
flat angles C4'-P-C4' energy: -30.094
flat angles P-C4'-P energy: -17.624
tors. eta vs tors. theta energy: -32.697
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: 9, replica: 2
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -415.310085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.310085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.521325 (E_RNA)
where:
Base-Base interactions energy: -289.309
where: short stacking energy: -102.227
Base-Backbone interact. energy: -0.668
local terms energy: -126.544526
where:
bonds (distance) C4'-P energy: -25.630
bonds (distance) P-C4' energy: -28.860
flat angles C4'-P-C4' energy: -29.121
flat angles P-C4'-P energy: -20.706
tors. eta vs tors. theta energy: -22.229
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: 10, replica: 8
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -421.284134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.284134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.652977 (E_RNA)
where:
Base-Base interactions energy: -300.965
where: short stacking energy: -103.311
Base-Backbone interact. energy: 5.430
local terms energy: -126.117605
where:
bonds (distance) C4'-P energy: -33.680
bonds (distance) P-C4' energy: -14.112
flat angles C4'-P-C4' energy: -31.908
flat angles P-C4'-P energy: -18.850
tors. eta vs tors. theta energy: -27.567
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: 5
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -549.045315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.045315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.648139 (E_RNA)
where:
Base-Base interactions energy: -370.827
where: short stacking energy: -144.581
Base-Backbone interact. energy: -1.128
local terms energy: -177.693694
where:
bonds (distance) C4'-P energy: -38.754
bonds (distance) P-C4' energy: -26.819
flat angles C4'-P-C4' energy: -37.648
flat angles P-C4'-P energy: -26.697
tors. eta vs tors. theta energy: -47.775
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: 1
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -538.038580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.038580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.767963 (E_RNA)
where:
Base-Base interactions energy: -377.305
where: short stacking energy: -151.029
Base-Backbone interact. energy: -0.429
local terms energy: -161.034202
where:
bonds (distance) C4'-P energy: -29.009
bonds (distance) P-C4' energy: -36.393
flat angles C4'-P-C4' energy: -32.793
flat angles P-C4'-P energy: -20.985
tors. eta vs tors. theta energy: -41.855
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: 3, replica: 4
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -525.288123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.288123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.538764 (E_RNA)
where:
Base-Base interactions energy: -355.100
where: short stacking energy: -144.938
Base-Backbone interact. energy: 0.042
local terms energy: -170.481369
where:
bonds (distance) C4'-P energy: -26.234
bonds (distance) P-C4' energy: -35.581
flat angles C4'-P-C4' energy: -37.343
flat angles P-C4'-P energy: -27.513
tors. eta vs tors. theta energy: -43.812
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: 10
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -533.464082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.464082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.831276 (E_RNA)
where:
Base-Base interactions energy: -371.908
where: short stacking energy: -147.164
Base-Backbone interact. energy: -1.353
local terms energy: -160.570448
where:
bonds (distance) C4'-P energy: -29.118
bonds (distance) P-C4' energy: -30.975
flat angles C4'-P-C4' energy: -36.301
flat angles P-C4'-P energy: -25.890
tors. eta vs tors. theta energy: -38.287
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: 6
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -487.229329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.229329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.065351 (E_RNA)
where:
Base-Base interactions energy: -331.079
where: short stacking energy: -133.190
Base-Backbone interact. energy: -0.346
local terms energy: -156.640330
where:
bonds (distance) C4'-P energy: -35.452
bonds (distance) P-C4' energy: -27.241
flat angles C4'-P-C4' energy: -28.933
flat angles P-C4'-P energy: -24.478
tors. eta vs tors. theta energy: -40.535
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -483.219966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.219966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.552170 (E_RNA)
where:
Base-Base interactions energy: -328.988
where: short stacking energy: -123.110
Base-Backbone interact. energy: -0.886
local terms energy: -153.677427
where:
bonds (distance) C4'-P energy: -28.320
bonds (distance) P-C4' energy: -33.679
flat angles C4'-P-C4' energy: -30.656
flat angles P-C4'-P energy: -22.599
tors. eta vs tors. theta energy: -38.423
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -464.657827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.657827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.285097 (E_RNA)
where:
Base-Base interactions energy: -328.882
where: short stacking energy: -125.614
Base-Backbone interact. energy: -0.518
local terms energy: -135.885306
where:
bonds (distance) C4'-P energy: -30.041
bonds (distance) P-C4' energy: -32.635
flat angles C4'-P-C4' energy: -25.499
flat angles P-C4'-P energy: -12.469
tors. eta vs tors. theta energy: -35.241
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: 8, replica: 3
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -439.294981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.294981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.589833 (E_RNA)
where:
Base-Base interactions energy: -305.497
where: short stacking energy: -123.132
Base-Backbone interact. energy: -0.361
local terms energy: -135.732263
where:
bonds (distance) C4'-P energy: -19.855
bonds (distance) P-C4' energy: -34.206
flat angles C4'-P-C4' energy: -28.295
flat angles P-C4'-P energy: -21.021
tors. eta vs tors. theta energy: -32.355
Dist. restrs. and SS energy: 2.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -424.298934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.298934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.537706 (E_RNA)
where:
Base-Base interactions energy: -290.696
where: short stacking energy: -107.363
Base-Backbone interact. energy: 0.232
local terms energy: -134.073647
where:
bonds (distance) C4'-P energy: -27.193
bonds (distance) P-C4' energy: -33.502
flat angles C4'-P-C4' energy: -23.394
flat angles P-C4'-P energy: -21.120
tors. eta vs tors. theta energy: -28.865
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: 10, replica: 8
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -422.932121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.932121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.702528 (E_RNA)
where:
Base-Base interactions energy: -282.531
where: short stacking energy: -111.087
Base-Backbone interact. energy: -0.890
local terms energy: -140.282091
where:
bonds (distance) C4'-P energy: -21.944
bonds (distance) P-C4' energy: -37.188
flat angles C4'-P-C4' energy: -30.703
flat angles P-C4'-P energy: -18.202
tors. eta vs tors. theta energy: -32.244
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -548.618057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.618057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.011746 (E_RNA)
where:
Base-Base interactions energy: -372.897
where: short stacking energy: -149.574
Base-Backbone interact. energy: 0.048
local terms energy: -176.162200
where:
bonds (distance) C4'-P energy: -33.498
bonds (distance) P-C4' energy: -35.566
flat angles C4'-P-C4' energy: -37.142
flat angles P-C4'-P energy: -24.603
tors. eta vs tors. theta energy: -45.354
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -530.017514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.017514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.578380 (E_RNA)
where:
Base-Base interactions energy: -362.319
where: short stacking energy: -143.066
Base-Backbone interact. energy: -0.361
local terms energy: -167.898220
where:
bonds (distance) C4'-P energy: -30.287
bonds (distance) P-C4' energy: -38.202
flat angles C4'-P-C4' energy: -34.025
flat angles P-C4'-P energy: -24.245
tors. eta vs tors. theta energy: -41.139
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: 1
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -535.498647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.498647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.912933 (E_RNA)
where:
Base-Base interactions energy: -369.916
where: short stacking energy: -150.000
Base-Backbone interact. energy: 0.459
local terms energy: -166.456166
where:
bonds (distance) C4'-P energy: -25.510
bonds (distance) P-C4' energy: -30.406
flat angles C4'-P-C4' energy: -36.904
flat angles P-C4'-P energy: -29.099
tors. eta vs tors. theta energy: -44.537
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: 10
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -531.892031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.892031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.138528 (E_RNA)
where:
Base-Base interactions energy: -361.848
where: short stacking energy: -150.485
Base-Backbone interact. energy: -1.168
local terms energy: -169.122683
where:
bonds (distance) C4'-P energy: -24.850
bonds (distance) P-C4' energy: -35.575
flat angles C4'-P-C4' energy: -40.923
flat angles P-C4'-P energy: -24.247
tors. eta vs tors. theta energy: -43.527
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: 5, replica: 6
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -509.393499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.393499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.757695 (E_RNA)
where:
Base-Base interactions energy: -360.564
where: short stacking energy: -142.719
Base-Backbone interact. energy: -0.776
local terms energy: -148.418162
where:
bonds (distance) C4'-P energy: -24.559
bonds (distance) P-C4' energy: -30.588
flat angles C4'-P-C4' energy: -36.165
flat angles P-C4'-P energy: -16.357
tors. eta vs tors. theta energy: -40.750
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: 9
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -497.032062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.032062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.767630 (E_RNA)
where:
Base-Base interactions energy: -344.127
where: short stacking energy: -145.403
Base-Backbone interact. energy: -0.129
local terms energy: -153.511460
where:
bonds (distance) C4'-P energy: -22.125
bonds (distance) P-C4' energy: -38.300
flat angles C4'-P-C4' energy: -36.961
flat angles P-C4'-P energy: -17.523
tors. eta vs tors. theta energy: -38.602
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: 7
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -498.990680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.990680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.416949 (E_RNA)
where:
Base-Base interactions energy: -335.780
where: short stacking energy: -139.547
Base-Backbone interact. energy: -1.592
local terms energy: -162.045129
where:
bonds (distance) C4'-P energy: -27.076
bonds (distance) P-C4' energy: -33.571
flat angles C4'-P-C4' energy: -37.552
flat angles P-C4'-P energy: -20.538
tors. eta vs tors. theta energy: -43.309
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -457.022465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.022465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.128103 (E_RNA)
where:
Base-Base interactions energy: -327.845
where: short stacking energy: -127.351
Base-Backbone interact. energy: 0.202
local terms energy: -129.485432
where:
bonds (distance) C4'-P energy: -30.911
bonds (distance) P-C4' energy: -28.477
flat angles C4'-P-C4' energy: -23.659
flat angles P-C4'-P energy: -15.585
tors. eta vs tors. theta energy: -30.853
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: 9, replica: 3
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -429.730125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.730125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.353841 (E_RNA)
where:
Base-Base interactions energy: -293.060
where: short stacking energy: -118.791
Base-Backbone interact. energy: 0.504
local terms energy: -137.797998
where:
bonds (distance) C4'-P energy: -31.051
bonds (distance) P-C4' energy: -29.439
flat angles C4'-P-C4' energy: -30.275
flat angles P-C4'-P energy: -19.541
tors. eta vs tors. theta energy: -27.491
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -445.043751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.043751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.069151 (E_RNA)
where:
Base-Base interactions energy: -311.570
where: short stacking energy: -129.338
Base-Backbone interact. energy: -0.404
local terms energy: -134.095318
where:
bonds (distance) C4'-P energy: -20.871
bonds (distance) P-C4' energy: -39.503
flat angles C4'-P-C4' energy: -28.129
flat angles P-C4'-P energy: -12.423
tors. eta vs tors. theta energy: -33.170
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: 4
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -553.474712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.474712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.791994 (E_RNA)
where:
Base-Base interactions energy: -387.772
where: short stacking energy: -152.523
Base-Backbone interact. energy: -1.375
local terms energy: -164.645119
where:
bonds (distance) C4'-P energy: -33.245
bonds (distance) P-C4' energy: -36.404
flat angles C4'-P-C4' energy: -34.400
flat angles P-C4'-P energy: -16.973
tors. eta vs tors. theta energy: -43.624
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -547.075203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.075203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.671046 (E_RNA)
where:
Base-Base interactions energy: -375.567
where: short stacking energy: -148.371
Base-Backbone interact. energy: -1.343
local terms energy: -170.760939
where:
bonds (distance) C4'-P energy: -32.337
bonds (distance) P-C4' energy: -33.942
flat angles C4'-P-C4' energy: -37.281
flat angles P-C4'-P energy: -23.241
tors. eta vs tors. theta energy: -43.960
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: 3, replica: 10
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -530.936336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.936336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.077301 (E_RNA)
where:
Base-Base interactions energy: -362.539
where: short stacking energy: -150.360
Base-Backbone interact. energy: -1.148
local terms energy: -167.389687
where:
bonds (distance) C4'-P energy: -34.894
bonds (distance) P-C4' energy: -30.104
flat angles C4'-P-C4' energy: -36.165
flat angles P-C4'-P energy: -30.648
tors. eta vs tors. theta energy: -35.579
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: 4, replica: 1
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -503.984545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.984545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.506241 (E_RNA)
where:
Base-Base interactions energy: -343.523
where: short stacking energy: -124.810
Base-Backbone interact. energy: -0.371
local terms energy: -160.612516
where:
bonds (distance) C4'-P energy: -33.626
bonds (distance) P-C4' energy: -30.297
flat angles C4'-P-C4' energy: -37.494
flat angles P-C4'-P energy: -26.526
tors. eta vs tors. theta energy: -32.670
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -496.898913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.898913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.079463 (E_RNA)
where:
Base-Base interactions energy: -349.498
where: short stacking energy: -138.625
Base-Backbone interact. energy: -1.003
local terms energy: -147.578155
where:
bonds (distance) C4'-P energy: -23.030
bonds (distance) P-C4' energy: -32.648
flat angles C4'-P-C4' energy: -30.286
flat angles P-C4'-P energy: -19.968
tors. eta vs tors. theta energy: -41.647
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -504.076151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.076151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.523063 (E_RNA)
where:
Base-Base interactions energy: -351.952
where: short stacking energy: -137.962
Base-Backbone interact. energy: 0.642
local terms energy: -153.213179
where:
bonds (distance) C4'-P energy: -28.982
bonds (distance) P-C4' energy: -33.223
flat angles C4'-P-C4' energy: -31.744
flat angles P-C4'-P energy: -21.129
tors. eta vs tors. theta energy: -38.134
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -483.403772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.403772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.905881 (E_RNA)
where:
Base-Base interactions energy: -343.593
where: short stacking energy: -135.429
Base-Backbone interact. energy: -1.681
local terms energy: -138.631932
where:
bonds (distance) C4'-P energy: -25.046
bonds (distance) P-C4' energy: -28.610
flat angles C4'-P-C4' energy: -33.667
flat angles P-C4'-P energy: -13.045
tors. eta vs tors. theta energy: -38.264
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -473.141965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.141965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.331392 (E_RNA)
where:
Base-Base interactions energy: -328.580
where: short stacking energy: -118.942
Base-Backbone interact. energy: -1.066
local terms energy: -143.686147
where:
bonds (distance) C4'-P energy: -19.701
bonds (distance) P-C4' energy: -27.432
flat angles C4'-P-C4' energy: -39.772
flat angles P-C4'-P energy: -21.125
tors. eta vs tors. theta energy: -35.656
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: 9, replica: 3
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -433.304432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.304432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.505005 (E_RNA)
where:
Base-Base interactions energy: -281.010
where: short stacking energy: -111.749
Base-Backbone interact. energy: -0.003
local terms energy: -152.492586
where:
bonds (distance) C4'-P energy: -34.438
bonds (distance) P-C4' energy: -31.706
flat angles C4'-P-C4' energy: -25.811
flat angles P-C4'-P energy: -25.730
tors. eta vs tors. theta energy: -34.807
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: 8
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -421.947477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.947477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.175534 (E_RNA)
where:
Base-Base interactions energy: -302.582
where: short stacking energy: -114.655
Base-Backbone interact. energy: -0.761
local terms energy: -118.832005
where:
bonds (distance) C4'-P energy: -29.791
bonds (distance) P-C4' energy: -25.431
flat angles C4'-P-C4' energy: -28.685
flat angles P-C4'-P energy: -11.677
tors. eta vs tors. theta energy: -23.247
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: 1, replica: 4
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -555.821389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.821389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.135315 (E_RNA)
where:
Base-Base interactions energy: -384.414
where: short stacking energy: -160.622
Base-Backbone interact. energy: -0.213
local terms energy: -171.508000
where:
bonds (distance) C4'-P energy: -34.426
bonds (distance) P-C4' energy: -33.078
flat angles C4'-P-C4' energy: -34.696
flat angles P-C4'-P energy: -21.512
tors. eta vs tors. theta energy: -47.797
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: 10
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -538.839884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.839884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.098808 (E_RNA)
where:
Base-Base interactions energy: -370.600
where: short stacking energy: -155.467
Base-Backbone interact. energy: -2.074
local terms energy: -166.424481
where:
bonds (distance) C4'-P energy: -26.321
bonds (distance) P-C4' energy: -33.631
flat angles C4'-P-C4' energy: -39.031
flat angles P-C4'-P energy: -20.116
tors. eta vs tors. theta energy: -47.325
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: 5
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -537.159746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.159746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.347257 (E_RNA)
where:
Base-Base interactions energy: -359.395
where: short stacking energy: -146.738
Base-Backbone interact. energy: -0.863
local terms energy: -177.089300
where:
bonds (distance) C4'-P energy: -37.475
bonds (distance) P-C4' energy: -35.524
flat angles C4'-P-C4' energy: -34.582
flat angles P-C4'-P energy: -26.839
tors. eta vs tors. theta energy: -42.669
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: 9
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -525.891540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.891540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.246148 (E_RNA)
where:
Base-Base interactions energy: -357.596
where: short stacking energy: -150.197
Base-Backbone interact. energy: -0.431
local terms energy: -168.218924
where:
bonds (distance) C4'-P energy: -30.745
bonds (distance) P-C4' energy: -28.981
flat angles C4'-P-C4' energy: -35.760
flat angles P-C4'-P energy: -29.130
tors. eta vs tors. theta energy: -43.603
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: 125
Temperature: 1.100000
Total energy: -505.884055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.884055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.538094 (E_RNA)
where:
Base-Base interactions energy: -352.051
where: short stacking energy: -135.816
Base-Backbone interact. energy: -0.676
local terms energy: -153.810982
where:
bonds (distance) C4'-P energy: -27.131
bonds (distance) P-C4' energy: -31.416
flat angles C4'-P-C4' energy: -34.112
flat angles P-C4'-P energy: -22.831
tors. eta vs tors. theta energy: -38.320
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: 6, replica: 6
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -484.695072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.695072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.828611 (E_RNA)
where:
Base-Base interactions energy: -332.198
where: short stacking energy: -132.477
Base-Backbone interact. energy: -1.340
local terms energy: -151.290142
where:
bonds (distance) C4'-P energy: -28.234
bonds (distance) P-C4' energy: -31.598
flat angles C4'-P-C4' energy: -31.976
flat angles P-C4'-P energy: -20.024
tors. eta vs tors. theta energy: -39.458
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: 125
Temperature: 1.200000
Total energy: -476.477151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.477151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.269092 (E_RNA)
where:
Base-Base interactions energy: -321.856
where: short stacking energy: -131.047
Base-Backbone interact. energy: -1.050
local terms energy: -154.363058
where:
bonds (distance) C4'-P energy: -27.284
bonds (distance) P-C4' energy: -36.086
flat angles C4'-P-C4' energy: -31.808
flat angles P-C4'-P energy: -22.364
tors. eta vs tors. theta energy: -36.821
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -467.447288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.447288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.445998 (E_RNA)
where:
Base-Base interactions energy: -321.684
where: short stacking energy: -123.346
Base-Backbone interact. energy: -0.731
local terms energy: -146.030834
where:
bonds (distance) C4'-P energy: -25.673
bonds (distance) P-C4' energy: -32.556
flat angles C4'-P-C4' energy: -33.257
flat angles P-C4'-P energy: -18.215
tors. eta vs tors. theta energy: -36.330
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: 9, replica: 3
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -435.472419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.472419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.718350 (E_RNA)
where:
Base-Base interactions energy: -301.561
where: short stacking energy: -105.479
Base-Backbone interact. energy: -0.276
local terms energy: -133.880833
where:
bonds (distance) C4'-P energy: -33.365
bonds (distance) P-C4' energy: -30.066
flat angles C4'-P-C4' energy: -25.945
flat angles P-C4'-P energy: -16.754
tors. eta vs tors. theta energy: -27.750
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: 10, replica: 8
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -416.774132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.774132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.273178 (E_RNA)
where:
Base-Base interactions energy: -297.196
where: short stacking energy: -113.684
Base-Backbone interact. energy: -0.305
local terms energy: -119.772763
where:
bonds (distance) C4'-P energy: -32.246
bonds (distance) P-C4' energy: -23.493
flat angles C4'-P-C4' energy: -24.077
flat angles P-C4'-P energy: -5.795
tors. eta vs tors. theta energy: -34.162
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: 10
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -545.792333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.792333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.149850 (E_RNA)
where:
Base-Base interactions energy: -361.733
where: short stacking energy: -151.044
Base-Backbone interact. energy: -1.053
local terms energy: -183.364585
where:
bonds (distance) C4'-P energy: -30.510
bonds (distance) P-C4' energy: -39.189
flat angles C4'-P-C4' energy: -40.334
flat angles P-C4'-P energy: -27.929
tors. eta vs tors. theta energy: -45.403
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: 2, replica: 4
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -542.717336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.717336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.465442 (E_RNA)
where:
Base-Base interactions energy: -369.237
where: short stacking energy: -139.614
Base-Backbone interact. energy: -0.882
local terms energy: -173.346338
where:
bonds (distance) C4'-P energy: -36.062
bonds (distance) P-C4' energy: -32.596
flat angles C4'-P-C4' energy: -42.255
flat angles P-C4'-P energy: -20.519
tors. eta vs tors. theta energy: -41.915
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -525.228953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.228953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.389771 (E_RNA)
where:
Base-Base interactions energy: -360.942
where: short stacking energy: -156.154
Base-Backbone interact. energy: -0.624
local terms energy: -163.822895
where:
bonds (distance) C4'-P energy: -25.202
bonds (distance) P-C4' energy: -36.504
flat angles C4'-P-C4' energy: -36.946
flat angles P-C4'-P energy: -23.188
tors. eta vs tors. theta energy: -41.984
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: 4, replica: 5
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -519.522409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.522409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.953761 (E_RNA)
where:
Base-Base interactions energy: -357.402
where: short stacking energy: -146.386
Base-Backbone interact. energy: -0.126
local terms energy: -162.425272
where:
bonds (distance) C4'-P energy: -26.649
bonds (distance) P-C4' energy: -36.162
flat angles C4'-P-C4' energy: -39.576
flat angles P-C4'-P energy: -20.719
tors. eta vs tors. theta energy: -39.319
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: 1
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -500.484166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.484166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.242752 (E_RNA)
where:
Base-Base interactions energy: -347.296
where: short stacking energy: -134.238
Base-Backbone interact. energy: -1.774
local terms energy: -152.172846
where:
bonds (distance) C4'-P energy: -27.343
bonds (distance) P-C4' energy: -32.404
flat angles C4'-P-C4' energy: -38.565
flat angles P-C4'-P energy: -22.040
tors. eta vs tors. theta energy: -31.821
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: 6
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -477.109018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.109018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.641872 (E_RNA)
where:
Base-Base interactions energy: -333.634
where: short stacking energy: -130.975
Base-Backbone interact. energy: 0.126
local terms energy: -144.134273
where:
bonds (distance) C4'-P energy: -31.635
bonds (distance) P-C4' energy: -33.746
flat angles C4'-P-C4' energy: -26.475
flat angles P-C4'-P energy: -25.248
tors. eta vs tors. theta energy: -27.031
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -454.369506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.369506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.791258 (E_RNA)
where:
Base-Base interactions energy: -321.306
where: short stacking energy: -119.332
Base-Backbone interact. energy: -1.212
local terms energy: -132.273337
where:
bonds (distance) C4'-P energy: -24.990
bonds (distance) P-C4' energy: -27.039
flat angles C4'-P-C4' energy: -29.334
flat angles P-C4'-P energy: -16.263
tors. eta vs tors. theta energy: -34.647
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: 126
Temperature: 1.250000
Total energy: -459.636181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.636181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.952828 (E_RNA)
where:
Base-Base interactions energy: -319.472
where: short stacking energy: -118.835
Base-Backbone interact. energy: -0.355
local terms energy: -140.125577
where:
bonds (distance) C4'-P energy: -30.563
bonds (distance) P-C4' energy: -27.019
flat angles C4'-P-C4' energy: -29.441
flat angles P-C4'-P energy: -21.312
tors. eta vs tors. theta energy: -31.790
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -440.474425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.474425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.674219 (E_RNA)
where:
Base-Base interactions energy: -324.178
where: short stacking energy: -126.072
Base-Backbone interact. energy: -0.501
local terms energy: -115.995188
where:
bonds (distance) C4'-P energy: -16.099
bonds (distance) P-C4' energy: -22.085
flat angles C4'-P-C4' energy: -33.384
flat angles P-C4'-P energy: -16.761
tors. eta vs tors. theta energy: -27.667
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: 10, replica: 3
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -410.494807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.494807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.648680 (E_RNA)
where:
Base-Base interactions energy: -282.298
where: short stacking energy: -105.415
Base-Backbone interact. energy: 0.161
local terms energy: -128.511718
where:
bonds (distance) C4'-P energy: -28.577
bonds (distance) P-C4' energy: -26.194
flat angles C4'-P-C4' energy: -29.831
flat angles P-C4'-P energy: -24.146
tors. eta vs tors. theta energy: -19.764
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: 1, replica: 10
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -555.914909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.914909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.063920 (E_RNA)
where:
Base-Base interactions energy: -386.855
where: short stacking energy: -156.954
Base-Backbone interact. energy: -0.952
local terms energy: -168.257418
where:
bonds (distance) C4'-P energy: -34.964
bonds (distance) P-C4' energy: -33.774
flat angles C4'-P-C4' energy: -35.086
flat angles P-C4'-P energy: -19.735
tors. eta vs tors. theta energy: -44.698
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: 2, replica: 4
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -552.212297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.212297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.558868 (E_RNA)
where:
Base-Base interactions energy: -386.881
where: short stacking energy: -153.931
Base-Backbone interact. energy: -0.954
local terms energy: -164.723685
where:
bonds (distance) C4'-P energy: -25.500
bonds (distance) P-C4' energy: -37.378
flat angles C4'-P-C4' energy: -38.212
flat angles P-C4'-P energy: -16.211
tors. eta vs tors. theta energy: -47.422
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: 127
Temperature: 1.000000
Total energy: -532.374871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.374871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.587919 (E_RNA)
where:
Base-Base interactions energy: -360.095
where: short stacking energy: -154.441
Base-Backbone interact. energy: -1.053
local terms energy: -171.440557
where:
bonds (distance) C4'-P energy: -35.230
bonds (distance) P-C4' energy: -34.822
flat angles C4'-P-C4' energy: -33.807
flat angles P-C4'-P energy: -24.578
tors. eta vs tors. theta energy: -43.004
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -517.729729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.729729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.683494 (E_RNA)
where:
Base-Base interactions energy: -359.839
where: short stacking energy: -142.450
Base-Backbone interact. energy: 1.102
local terms energy: -159.946733
where:
bonds (distance) C4'-P energy: -29.627
bonds (distance) P-C4' energy: -35.068
flat angles C4'-P-C4' energy: -34.865
flat angles P-C4'-P energy: -20.403
tors. eta vs tors. theta energy: -39.985
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: 5, replica: 5
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -496.291417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.291417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.167550 (E_RNA)
where:
Base-Base interactions energy: -348.151
where: short stacking energy: -149.211
Base-Backbone interact. energy: -0.581
local terms energy: -148.435165
where:
bonds (distance) C4'-P energy: -23.339
bonds (distance) P-C4' energy: -35.068
flat angles C4'-P-C4' energy: -30.838
flat angles P-C4'-P energy: -19.999
tors. eta vs tors. theta energy: -39.192
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: 7
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -484.399793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.399793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.789707 (E_RNA)
where:
Base-Base interactions energy: -325.683
where: short stacking energy: -143.244
Base-Backbone interact. energy: -0.269
local terms energy: -158.837995
where:
bonds (distance) C4'-P energy: -28.988
bonds (distance) P-C4' energy: -38.747
flat angles C4'-P-C4' energy: -35.000
flat angles P-C4'-P energy: -17.419
tors. eta vs tors. theta energy: -38.683
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: 6
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -476.613198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.613198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.114339 (E_RNA)
where:
Base-Base interactions energy: -326.849
where: short stacking energy: -129.029
Base-Backbone interact. energy: -0.575
local terms energy: -149.689484
where:
bonds (distance) C4'-P energy: -30.844
bonds (distance) P-C4' energy: -33.623
flat angles C4'-P-C4' energy: -32.065
flat angles P-C4'-P energy: -17.039
tors. eta vs tors. theta energy: -36.118
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: 8, replica: 8
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -452.870594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.870594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.972783 (E_RNA)
where:
Base-Base interactions energy: -310.332
where: short stacking energy: -112.410
Base-Backbone interact. energy: -0.310
local terms energy: -142.331355
where:
bonds (distance) C4'-P energy: -27.872
bonds (distance) P-C4' energy: -35.228
flat angles C4'-P-C4' energy: -24.575
flat angles P-C4'-P energy: -24.016
tors. eta vs tors. theta energy: -30.641
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: 9, replica: 2
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -444.562372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.562372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.363144 (E_RNA)
where:
Base-Base interactions energy: -314.827
where: short stacking energy: -122.656
Base-Backbone interact. energy: -0.808
local terms energy: -129.727408
where:
bonds (distance) C4'-P energy: -24.019
bonds (distance) P-C4' energy: -25.660
flat angles C4'-P-C4' energy: -28.341
flat angles P-C4'-P energy: -16.376
tors. eta vs tors. theta energy: -35.331
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: 3
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -410.921965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.921965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.521413 (E_RNA)
where:
Base-Base interactions energy: -286.727
where: short stacking energy: -103.453
Base-Backbone interact. energy: -1.393
local terms energy: -123.402179
where:
bonds (distance) C4'-P energy: -25.502
bonds (distance) P-C4' energy: -21.612
flat angles C4'-P-C4' energy: -26.642
flat angles P-C4'-P energy: -19.846
tors. eta vs tors. theta energy: -29.800
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: 4
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -557.862267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.862267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.074146 (E_RNA)
where:
Base-Base interactions energy: -386.284
where: short stacking energy: -160.160
Base-Backbone interact. energy: -0.767
local terms energy: -172.023037
where:
bonds (distance) C4'-P energy: -31.401
bonds (distance) P-C4' energy: -38.002
flat angles C4'-P-C4' energy: -34.085
flat angles P-C4'-P energy: -22.968
tors. eta vs tors. theta energy: -45.566
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: 2, replica: 10
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -547.271645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.271645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.369822 (E_RNA)
where:
Base-Base interactions energy: -377.879
where: short stacking energy: -156.074
Base-Backbone interact. energy: -0.227
local terms energy: -169.263778
where:
bonds (distance) C4'-P energy: -32.811
bonds (distance) P-C4' energy: -32.900
flat angles C4'-P-C4' energy: -36.438
flat angles P-C4'-P energy: -20.188
tors. eta vs tors. theta energy: -46.927
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: 3, replica: 9
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -534.732261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.732261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.890987 (E_RNA)
where:
Base-Base interactions energy: -365.108
where: short stacking energy: -153.468
Base-Backbone interact. energy: -0.220
local terms energy: -169.563428
where:
bonds (distance) C4'-P energy: -31.622
bonds (distance) P-C4' energy: -36.124
flat angles C4'-P-C4' energy: -39.463
flat angles P-C4'-P energy: -22.139
tors. eta vs tors. theta energy: -40.215
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -518.237745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.237745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.428931 (E_RNA)
where:
Base-Base interactions energy: -363.609
where: short stacking energy: -144.584
Base-Backbone interact. energy: -0.612
local terms energy: -155.208546
where:
bonds (distance) C4'-P energy: -33.153
bonds (distance) P-C4' energy: -29.466
flat angles C4'-P-C4' energy: -33.116
flat angles P-C4'-P energy: -17.557
tors. eta vs tors. theta energy: -41.916
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -499.837550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.837550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.883979 (E_RNA)
where:
Base-Base interactions energy: -350.530
where: short stacking energy: -130.389
Base-Backbone interact. energy: -1.064
local terms energy: -148.289627
where:
bonds (distance) C4'-P energy: -29.301
bonds (distance) P-C4' energy: -32.813
flat angles C4'-P-C4' energy: -31.153
flat angles P-C4'-P energy: -16.319
tors. eta vs tors. theta energy: -38.704
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: 6, replica: 7
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -457.460967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.460967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.108559 (E_RNA)
where:
Base-Base interactions energy: -318.782
where: short stacking energy: -117.045
Base-Backbone interact. energy: 2.303
local terms energy: -141.629830
where:
bonds (distance) C4'-P energy: -23.697
bonds (distance) P-C4' energy: -37.506
flat angles C4'-P-C4' energy: -31.300
flat angles P-C4'-P energy: -18.633
tors. eta vs tors. theta energy: -30.493
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: 128
Temperature: 1.200000
Total energy: -462.384807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.384807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.937595 (E_RNA)
where:
Base-Base interactions energy: -312.859
where: short stacking energy: -120.360
Base-Backbone interact. energy: -0.638
local terms energy: -149.440531
where:
bonds (distance) C4'-P energy: -35.244
bonds (distance) P-C4' energy: -34.823
flat angles C4'-P-C4' energy: -33.927
flat angles P-C4'-P energy: -18.297
tors. eta vs tors. theta energy: -27.151
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: 6
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -435.382496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.382496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.867221 (E_RNA)
where:
Base-Base interactions energy: -303.374
where: short stacking energy: -116.584
Base-Backbone interact. energy: -0.857
local terms energy: -131.636542
where:
bonds (distance) C4'-P energy: -26.647
bonds (distance) P-C4' energy: -26.485
flat angles C4'-P-C4' energy: -26.239
flat angles P-C4'-P energy: -17.561
tors. eta vs tors. theta energy: -34.705
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: 2
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -451.670139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.670139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.907214 (E_RNA)
where:
Base-Base interactions energy: -319.881
where: short stacking energy: -131.423
Base-Backbone interact. energy: 0.011
local terms energy: -132.037213
where:
bonds (distance) C4'-P energy: -30.711
bonds (distance) P-C4' energy: -19.367
flat angles C4'-P-C4' energy: -27.371
flat angles P-C4'-P energy: -17.775
tors. eta vs tors. theta energy: -36.813
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -430.308614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.308614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.767604 (E_RNA)
where:
Base-Base interactions energy: -291.832
where: short stacking energy: -108.108
Base-Backbone interact. energy: 1.158
local terms energy: -140.093027
where:
bonds (distance) C4'-P energy: -32.823
bonds (distance) P-C4' energy: -28.900
flat angles C4'-P-C4' energy: -37.315
flat angles P-C4'-P energy: -14.644
tors. eta vs tors. theta energy: -26.411
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: 4
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -553.556935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.556935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.925767 (E_RNA)
where:
Base-Base interactions energy: -379.911
where: short stacking energy: -150.877
Base-Backbone interact. energy: -0.952
local terms energy: -173.062322
where:
bonds (distance) C4'-P energy: -33.645
bonds (distance) P-C4' energy: -34.411
flat angles C4'-P-C4' energy: -32.839
flat angles P-C4'-P energy: -22.714
tors. eta vs tors. theta energy: -49.453
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -534.546516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.546516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.595827 (E_RNA)
where:
Base-Base interactions energy: -364.347
where: short stacking energy: -154.458
Base-Backbone interact. energy: -0.713
local terms energy: -169.536115
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -35.669
flat angles C4'-P-C4' energy: -37.969
flat angles P-C4'-P energy: -21.596
tors. eta vs tors. theta energy: -45.940
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: 3, replica: 10
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -525.670643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.670643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.123025 (E_RNA)
where:
Base-Base interactions energy: -364.115
where: short stacking energy: -155.050
Base-Backbone interact. energy: 0.793
local terms energy: -162.800137
where:
bonds (distance) C4'-P energy: -26.188
bonds (distance) P-C4' energy: -27.972
flat angles C4'-P-C4' energy: -39.792
flat angles P-C4'-P energy: -24.695
tors. eta vs tors. theta energy: -44.153
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -511.208310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.208310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.118520 (E_RNA)
where:
Base-Base interactions energy: -361.513
where: short stacking energy: -140.851
Base-Backbone interact. energy: 3.150
local terms energy: -153.755648
where:
bonds (distance) C4'-P energy: -30.001
bonds (distance) P-C4' energy: -26.021
flat angles C4'-P-C4' energy: -39.986
flat angles P-C4'-P energy: -17.334
tors. eta vs tors. theta energy: -40.414
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: 1
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -505.144410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.144410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.359811 (E_RNA)
where:
Base-Base interactions energy: -343.443
where: short stacking energy: -132.797
Base-Backbone interact. energy: -0.235
local terms energy: -162.682464
where:
bonds (distance) C4'-P energy: -34.103
bonds (distance) P-C4' energy: -29.458
flat angles C4'-P-C4' energy: -35.301
flat angles P-C4'-P energy: -24.841
tors. eta vs tors. theta energy: -38.980
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: 6, replica: 7
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -480.541030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.541030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.054736 (E_RNA)
where:
Base-Base interactions energy: -342.220
where: short stacking energy: -117.942
Base-Backbone interact. energy: -0.762
local terms energy: -140.072581
where:
bonds (distance) C4'-P energy: -28.349
bonds (distance) P-C4' energy: -34.458
flat angles C4'-P-C4' energy: -24.455
flat angles P-C4'-P energy: -19.598
tors. eta vs tors. theta energy: -33.212
Dist. restrs. and SS energy: 2.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -452.886541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.886541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.199205 (E_RNA)
where:
Base-Base interactions energy: -316.714
where: short stacking energy: -122.623
Base-Backbone interact. energy: -0.413
local terms energy: -136.072038
where:
bonds (distance) C4'-P energy: -26.861
bonds (distance) P-C4' energy: -36.349
flat angles C4'-P-C4' energy: -28.153
flat angles P-C4'-P energy: -18.236
tors. eta vs tors. theta energy: -26.473
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: 2
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -474.426680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.426680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.810667 (E_RNA)
where:
Base-Base interactions energy: -339.867
where: short stacking energy: -131.720
Base-Backbone interact. energy: -0.431
local terms energy: -134.512823
where:
bonds (distance) C4'-P energy: -29.143
bonds (distance) P-C4' energy: -24.530
flat angles C4'-P-C4' energy: -29.898
flat angles P-C4'-P energy: -11.883
tors. eta vs tors. theta energy: -39.058
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: 6
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -434.523552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.523552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.889213 (E_RNA)
where:
Base-Base interactions energy: -309.969
where: short stacking energy: -117.236
Base-Backbone interact. energy: -0.854
local terms energy: -124.065818
where:
bonds (distance) C4'-P energy: -28.228
bonds (distance) P-C4' energy: -23.655
flat angles C4'-P-C4' energy: -28.470
flat angles P-C4'-P energy: -18.165
tors. eta vs tors. theta energy: -25.548
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -415.619408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.619408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.356367 (E_RNA)
where:
Base-Base interactions energy: -278.149
where: short stacking energy: -102.220
Base-Backbone interact. energy: 0.579
local terms energy: -138.785990
where:
bonds (distance) C4'-P energy: -31.643
bonds (distance) P-C4' energy: -32.930
flat angles C4'-P-C4' energy: -28.468
flat angles P-C4'-P energy: -17.264
tors. eta vs tors. theta energy: -28.481
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: 4
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -549.261322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.261322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.130380 (E_RNA)
where:
Base-Base interactions energy: -379.467
where: short stacking energy: -165.110
Base-Backbone interact. energy: -1.463
local terms energy: -169.199959
where:
bonds (distance) C4'-P energy: -38.039
bonds (distance) P-C4' energy: -36.222
flat angles C4'-P-C4' energy: -33.238
flat angles P-C4'-P energy: -16.612
tors. eta vs tors. theta energy: -45.089
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -527.978949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.978949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.460479 (E_RNA)
where:
Base-Base interactions energy: -360.371
where: short stacking energy: -156.359
Base-Backbone interact. energy: -0.573
local terms energy: -167.515739
where:
bonds (distance) C4'-P energy: -35.754
bonds (distance) P-C4' energy: -28.577
flat angles C4'-P-C4' energy: -32.051
flat angles P-C4'-P energy: -24.150
tors. eta vs tors. theta energy: -46.985
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -528.606643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.606643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.177677 (E_RNA)
where:
Base-Base interactions energy: -359.034
where: short stacking energy: -147.479
Base-Backbone interact. energy: -2.555
local terms energy: -167.588036
where:
bonds (distance) C4'-P energy: -32.374
bonds (distance) P-C4' energy: -33.408
flat angles C4'-P-C4' energy: -31.826
flat angles P-C4'-P energy: -25.297
tors. eta vs tors. theta energy: -44.682
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -526.651128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.651128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.266416 (E_RNA)
where:
Base-Base interactions energy: -370.222
where: short stacking energy: -137.979
Base-Backbone interact. energy: -0.842
local terms energy: -156.202635
where:
bonds (distance) C4'-P energy: -35.668
bonds (distance) P-C4' energy: -24.827
flat angles C4'-P-C4' energy: -30.222
flat angles P-C4'-P energy: -22.827
tors. eta vs tors. theta energy: -42.658
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -489.941448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.941448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.179617 (E_RNA)
where:
Base-Base interactions energy: -325.501
where: short stacking energy: -131.551
Base-Backbone interact. energy: -0.768
local terms energy: -164.909907
where:
bonds (distance) C4'-P energy: -37.101
bonds (distance) P-C4' energy: -27.812
flat angles C4'-P-C4' energy: -38.348
flat angles P-C4'-P energy: -23.271
tors. eta vs tors. theta energy: -38.378
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -491.831515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.831515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.811921 (E_RNA)
where:
Base-Base interactions energy: -342.435
where: short stacking energy: -120.742
Base-Backbone interact. energy: -2.025
local terms energy: -148.352272
where:
bonds (distance) C4'-P energy: -31.549
bonds (distance) P-C4' energy: -31.063
flat angles C4'-P-C4' energy: -33.021
flat angles P-C4'-P energy: -23.713
tors. eta vs tors. theta energy: -29.007
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: 7, replica: 2
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -476.450174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.450174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.507815 (E_RNA)
where:
Base-Base interactions energy: -325.118
where: short stacking energy: -125.565
Base-Backbone interact. energy: -0.231
local terms energy: -151.159212
where:
bonds (distance) C4'-P energy: -31.854
bonds (distance) P-C4' energy: -32.470
flat angles C4'-P-C4' energy: -29.881
flat angles P-C4'-P energy: -17.849
tors. eta vs tors. theta energy: -39.105
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: 8, replica: 8
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -455.136675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.136675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.448914 (E_RNA)
where:
Base-Base interactions energy: -313.266
where: short stacking energy: -115.949
Base-Backbone interact. energy: -2.526
local terms energy: -139.657709
where:
bonds (distance) C4'-P energy: -33.040
bonds (distance) P-C4' energy: -27.004
flat angles C4'-P-C4' energy: -24.834
flat angles P-C4'-P energy: -26.310
tors. eta vs tors. theta energy: -28.469
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: 6
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -429.245681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.245681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.752845 (E_RNA)
where:
Base-Base interactions energy: -299.866
where: short stacking energy: -114.754
Base-Backbone interact. energy: -0.545
local terms energy: -129.342275
where:
bonds (distance) C4'-P energy: -22.505
bonds (distance) P-C4' energy: -23.685
flat angles C4'-P-C4' energy: -28.693
flat angles P-C4'-P energy: -17.645
tors. eta vs tors. theta energy: -36.815
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: 10, replica: 3
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -402.901415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.901415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.584377 (E_RNA)
where:
Base-Base interactions energy: -277.191
where: short stacking energy: -109.888
Base-Backbone interact. energy: 1.038
local terms energy: -127.431636
where:
bonds (distance) C4'-P energy: -27.425
bonds (distance) P-C4' energy: -28.380
flat angles C4'-P-C4' energy: -27.752
flat angles P-C4'-P energy: -15.770
tors. eta vs tors. theta energy: -28.104
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -549.215600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.215600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.013983 (E_RNA)
where:
Base-Base interactions energy: -380.236
where: short stacking energy: -161.165
Base-Backbone interact. energy: -0.179
local terms energy: -169.598430
where:
bonds (distance) C4'-P energy: -31.420
bonds (distance) P-C4' energy: -32.587
flat angles C4'-P-C4' energy: -38.385
flat angles P-C4'-P energy: -22.977
tors. eta vs tors. theta energy: -44.229
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: 2, replica: 10
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -539.456624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.456624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.758737 (E_RNA)
where:
Base-Base interactions energy: -368.819
where: short stacking energy: -162.671
Base-Backbone interact. energy: -1.035
local terms energy: -169.904576
where:
bonds (distance) C4'-P energy: -31.083
bonds (distance) P-C4' energy: -28.309
flat angles C4'-P-C4' energy: -37.488
flat angles P-C4'-P energy: -25.111
tors. eta vs tors. theta energy: -47.913
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -514.492832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.492832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.891009 (E_RNA)
where:
Base-Base interactions energy: -354.817
where: short stacking energy: -143.488
Base-Backbone interact. energy: -1.575
local terms energy: -158.498789
where:
bonds (distance) C4'-P energy: -33.870
bonds (distance) P-C4' energy: -34.109
flat angles C4'-P-C4' energy: -31.081
flat angles P-C4'-P energy: -17.035
tors. eta vs tors. theta energy: -42.403
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -525.398732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.398732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.143698 (E_RNA)
where:
Base-Base interactions energy: -365.752
where: short stacking energy: -152.135
Base-Backbone interact. energy: -0.646
local terms energy: -159.746509
where:
bonds (distance) C4'-P energy: -39.750
bonds (distance) P-C4' energy: -32.691
flat angles C4'-P-C4' energy: -31.356
flat angles P-C4'-P energy: -16.727
tors. eta vs tors. theta energy: -39.224
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: 5, replica: 7
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -483.899225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.899225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.216710 (E_RNA)
where:
Base-Base interactions energy: -330.801
where: short stacking energy: -133.482
Base-Backbone interact. energy: -1.204
local terms energy: -152.212384
where:
bonds (distance) C4'-P energy: -29.845
bonds (distance) P-C4' energy: -22.626
flat angles C4'-P-C4' energy: -38.058
flat angles P-C4'-P energy: -24.016
tors. eta vs tors. theta energy: -37.668
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -507.907069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.907069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.235888 (E_RNA)
where:
Base-Base interactions energy: -351.777
where: short stacking energy: -140.800
Base-Backbone interact. energy: -1.490
local terms energy: -154.968862
where:
bonds (distance) C4'-P energy: -37.137
bonds (distance) P-C4' energy: -22.070
flat angles C4'-P-C4' energy: -37.151
flat angles P-C4'-P energy: -16.211
tors. eta vs tors. theta energy: -42.400
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -464.163578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.163578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.574646 (E_RNA)
where:
Base-Base interactions energy: -321.913
where: short stacking energy: -134.366
Base-Backbone interact. energy: 2.121
local terms energy: -144.782815
where:
bonds (distance) C4'-P energy: -33.913
bonds (distance) P-C4' energy: -27.654
flat angles C4'-P-C4' energy: -34.676
flat angles P-C4'-P energy: -13.602
tors. eta vs tors. theta energy: -34.937
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: 8, replica: 8
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -451.914222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.914222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.197834 (E_RNA)
where:
Base-Base interactions energy: -308.450
where: short stacking energy: -120.535
Base-Backbone interact. energy: 0.898
local terms energy: -144.645763
where:
bonds (distance) C4'-P energy: -28.548
bonds (distance) P-C4' energy: -33.069
flat angles C4'-P-C4' energy: -29.796
flat angles P-C4'-P energy: -19.365
tors. eta vs tors. theta energy: -33.868
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: 6
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -457.980006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.980006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.493593 (E_RNA)
where:
Base-Base interactions energy: -306.638
where: short stacking energy: -124.422
Base-Backbone interact. energy: -0.138
local terms energy: -152.718109
where:
bonds (distance) C4'-P energy: -31.647
bonds (distance) P-C4' energy: -31.286
flat angles C4'-P-C4' energy: -35.305
flat angles P-C4'-P energy: -20.892
tors. eta vs tors. theta energy: -33.587
Dist. restrs. and SS energy: 1.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -420.251494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.251494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.513444 (E_RNA)
where:
Base-Base interactions energy: -302.368
where: short stacking energy: -103.437
Base-Backbone interact. energy: -0.352
local terms energy: -117.794262
where:
bonds (distance) C4'-P energy: -25.759
bonds (distance) P-C4' energy: -23.492
flat angles C4'-P-C4' energy: -30.409
flat angles P-C4'-P energy: -12.989
tors. eta vs tors. theta energy: -25.146
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: 1, replica: 10
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -552.950975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.950975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.038031 (E_RNA)
where:
Base-Base interactions energy: -381.395
where: short stacking energy: -162.807
Base-Backbone interact. energy: -1.190
local terms energy: -170.453348
where:
bonds (distance) C4'-P energy: -31.606
bonds (distance) P-C4' energy: -31.743
flat angles C4'-P-C4' energy: -39.626
flat angles P-C4'-P energy: -26.207
tors. eta vs tors. theta energy: -41.271
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: 4
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -533.371803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.371803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.472473 (E_RNA)
where:
Base-Base interactions energy: -363.202
where: short stacking energy: -152.214
Base-Backbone interact. energy: -0.416
local terms energy: -170.854298
where:
bonds (distance) C4'-P energy: -32.291
bonds (distance) P-C4' energy: -34.137
flat angles C4'-P-C4' energy: -35.184
flat angles P-C4'-P energy: -25.220
tors. eta vs tors. theta energy: -44.023
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -531.353580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.353580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.043907 (E_RNA)
where:
Base-Base interactions energy: -369.747
where: short stacking energy: -147.335
Base-Backbone interact. energy: 0.311
local terms energy: -162.608054
where:
bonds (distance) C4'-P energy: -31.910
bonds (distance) P-C4' energy: -30.933
flat angles C4'-P-C4' energy: -35.457
flat angles P-C4'-P energy: -21.889
tors. eta vs tors. theta energy: -42.419
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: 9
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -519.643691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.643691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.937257 (E_RNA)
where:
Base-Base interactions energy: -357.911
where: short stacking energy: -145.495
Base-Backbone interact. energy: -0.818
local terms energy: -161.207827
where:
bonds (distance) C4'-P energy: -37.803
bonds (distance) P-C4' energy: -23.588
flat angles C4'-P-C4' energy: -36.407
flat angles P-C4'-P energy: -21.185
tors. eta vs tors. theta energy: -42.226
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: 1
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -495.844548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.844548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.034486 (E_RNA)
where:
Base-Base interactions energy: -335.865
where: short stacking energy: -136.087
Base-Backbone interact. energy: -0.540
local terms energy: -159.628652
where:
bonds (distance) C4'-P energy: -33.888
bonds (distance) P-C4' energy: -27.336
flat angles C4'-P-C4' energy: -35.057
flat angles P-C4'-P energy: -23.797
tors. eta vs tors. theta energy: -39.551
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: 6, replica: 7
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -491.791461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.791461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.718223 (E_RNA)
where:
Base-Base interactions energy: -338.181
where: short stacking energy: -138.840
Base-Backbone interact. energy: -0.648
local terms energy: -153.889368
where:
bonds (distance) C4'-P energy: -24.547
bonds (distance) P-C4' energy: -29.235
flat angles C4'-P-C4' energy: -31.653
flat angles P-C4'-P energy: -22.537
tors. eta vs tors. theta energy: -45.917
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: 7, replica: 2
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -459.340189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.340189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.668430 (E_RNA)
where:
Base-Base interactions energy: -315.077
where: short stacking energy: -123.739
Base-Backbone interact. energy: 0.158
local terms energy: -144.749319
where:
bonds (distance) C4'-P energy: -27.201
bonds (distance) P-C4' energy: -23.764
flat angles C4'-P-C4' energy: -36.092
flat angles P-C4'-P energy: -23.884
tors. eta vs tors. theta energy: -33.808
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: 8
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -451.799185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.799185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.745055 (E_RNA)
where:
Base-Base interactions energy: -305.990
where: short stacking energy: -109.726
Base-Backbone interact. energy: -0.162
local terms energy: -146.593512
where:
bonds (distance) C4'-P energy: -36.386
bonds (distance) P-C4' energy: -34.794
flat angles C4'-P-C4' energy: -29.168
flat angles P-C4'-P energy: -12.610
tors. eta vs tors. theta energy: -33.636
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: 6
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -439.664547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.664547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.833797 (E_RNA)
where:
Base-Base interactions energy: -297.860
where: short stacking energy: -110.854
Base-Backbone interact. energy: -0.571
local terms energy: -141.402921
where:
bonds (distance) C4'-P energy: -24.305
bonds (distance) P-C4' energy: -32.849
flat angles C4'-P-C4' energy: -30.095
flat angles P-C4'-P energy: -20.340
tors. eta vs tors. theta energy: -33.815
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: 10, replica: 3
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -411.942196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.942196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.632751 (E_RNA)
where:
Base-Base interactions energy: -301.995
where: short stacking energy: -112.000
Base-Backbone interact. energy: 1.766
local terms energy: -112.404026
where:
bonds (distance) C4'-P energy: -24.930
bonds (distance) P-C4' energy: -24.323
flat angles C4'-P-C4' energy: -25.156
flat angles P-C4'-P energy: -9.764
tors. eta vs tors. theta energy: -28.230
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: 1, replica: 10
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -548.058360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.058360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.271526 (E_RNA)
where:
Base-Base interactions energy: -375.329
where: short stacking energy: -159.033
Base-Backbone interact. energy: -1.261
local terms energy: -171.681089
where:
bonds (distance) C4'-P energy: -25.276
bonds (distance) P-C4' energy: -36.477
flat angles C4'-P-C4' energy: -34.950
flat angles P-C4'-P energy: -28.583
tors. eta vs tors. theta energy: -46.394
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -544.619984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.619984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.028721 (E_RNA)
where:
Base-Base interactions energy: -374.727
where: short stacking energy: -157.023
Base-Backbone interact. energy: -0.572
local terms energy: -169.729234
where:
bonds (distance) C4'-P energy: -28.352
bonds (distance) P-C4' energy: -28.640
flat angles C4'-P-C4' energy: -39.387
flat angles P-C4'-P energy: -28.467
tors. eta vs tors. theta energy: -44.883
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -537.450385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.450385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.612772 (E_RNA)
where:
Base-Base interactions energy: -364.528
where: short stacking energy: -153.636
Base-Backbone interact. energy: -0.829
local terms energy: -172.256262
where:
bonds (distance) C4'-P energy: -30.445
bonds (distance) P-C4' energy: -35.517
flat angles C4'-P-C4' energy: -40.588
flat angles P-C4'-P energy: -20.153
tors. eta vs tors. theta energy: -45.553
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: 1
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -510.490864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.490864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.688790 (E_RNA)
where:
Base-Base interactions energy: -341.150
where: short stacking energy: -132.646
Base-Backbone interact. energy: -2.252
local terms energy: -167.286298
where:
bonds (distance) C4'-P energy: -32.153
bonds (distance) P-C4' energy: -33.900
flat angles C4'-P-C4' energy: -34.566
flat angles P-C4'-P energy: -25.512
tors. eta vs tors. theta energy: -41.155
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: 5, replica: 9
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -500.657810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.657810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.043396 (E_RNA)
where:
Base-Base interactions energy: -348.138
where: short stacking energy: -147.276
Base-Backbone interact. energy: -1.330
local terms energy: -151.575105
where:
bonds (distance) C4'-P energy: -27.644
bonds (distance) P-C4' energy: -25.980
flat angles C4'-P-C4' energy: -32.219
flat angles P-C4'-P energy: -23.787
tors. eta vs tors. theta energy: -41.945
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -463.000910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.000910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.681208 (E_RNA)
where:
Base-Base interactions energy: -318.558
where: short stacking energy: -118.043
Base-Backbone interact. energy: -1.147
local terms energy: -143.976263
where:
bonds (distance) C4'-P energy: -31.983
bonds (distance) P-C4' energy: -30.733
flat angles C4'-P-C4' energy: -32.346
flat angles P-C4'-P energy: -16.540
tors. eta vs tors. theta energy: -32.375
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -481.936481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.936481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.084533 (E_RNA)
where:
Base-Base interactions energy: -326.119
where: short stacking energy: -130.724
Base-Backbone interact. energy: -0.121
local terms energy: -156.844660
where:
bonds (distance) C4'-P energy: -33.917
bonds (distance) P-C4' energy: -34.550
flat angles C4'-P-C4' energy: -32.750
flat angles P-C4'-P energy: -23.097
tors. eta vs tors. theta energy: -32.531
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: 8, replica: 6
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -473.030665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.030665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.280395 (E_RNA)
where:
Base-Base interactions energy: -325.130
where: short stacking energy: -120.331
Base-Backbone interact. energy: -1.354
local terms energy: -146.796047
where:
bonds (distance) C4'-P energy: -24.656
bonds (distance) P-C4' energy: -33.220
flat angles C4'-P-C4' energy: -34.239
flat angles P-C4'-P energy: -25.439
tors. eta vs tors. theta energy: -29.241
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: 8
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -450.623020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.623020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.609289 (E_RNA)
where:
Base-Base interactions energy: -322.738
where: short stacking energy: -123.162
Base-Backbone interact. energy: -0.160
local terms energy: -128.710658
where:
bonds (distance) C4'-P energy: -25.794
bonds (distance) P-C4' energy: -28.964
flat angles C4'-P-C4' energy: -27.351
flat angles P-C4'-P energy: -11.387
tors. eta vs tors. theta energy: -35.214
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -427.856016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.856016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.353989 (E_RNA)
where:
Base-Base interactions energy: -302.339
where: short stacking energy: -106.052
Base-Backbone interact. energy: -0.190
local terms energy: -125.825148
where:
bonds (distance) C4'-P energy: -22.390
bonds (distance) P-C4' energy: -24.931
flat angles C4'-P-C4' energy: -29.152
flat angles P-C4'-P energy: -17.943
tors. eta vs tors. theta energy: -31.410
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: 1, replica: 4
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -543.786368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.786368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.215304 (E_RNA)
where:
Base-Base interactions energy: -377.290
where: short stacking energy: -150.811
Base-Backbone interact. energy: -0.113
local terms energy: -166.812674
where:
bonds (distance) C4'-P energy: -28.158
bonds (distance) P-C4' energy: -32.246
flat angles C4'-P-C4' energy: -39.432
flat angles P-C4'-P energy: -22.990
tors. eta vs tors. theta energy: -43.987
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: 2, replica: 10
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -533.401266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.401266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.758110 (E_RNA)
where:
Base-Base interactions energy: -365.469
where: short stacking energy: -147.484
Base-Backbone interact. energy: -0.826
local terms energy: -167.462913
where:
bonds (distance) C4'-P energy: -32.038
bonds (distance) P-C4' energy: -33.632
flat angles C4'-P-C4' energy: -32.503
flat angles P-C4'-P energy: -29.520
tors. eta vs tors. theta energy: -39.769
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -521.994347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.994347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.701482 (E_RNA)
where:
Base-Base interactions energy: -356.490
where: short stacking energy: -150.101
Base-Backbone interact. energy: -0.707
local terms energy: -165.504931
where:
bonds (distance) C4'-P energy: -34.084
bonds (distance) P-C4' energy: -32.680
flat angles C4'-P-C4' energy: -39.994
flat angles P-C4'-P energy: -18.650
tors. eta vs tors. theta energy: -40.098
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -511.769286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.769286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.461805 (E_RNA)
where:
Base-Base interactions energy: -361.398
where: short stacking energy: -150.468
Base-Backbone interact. energy: -0.690
local terms energy: -150.373565
where:
bonds (distance) C4'-P energy: -28.532
bonds (distance) P-C4' energy: -25.509
flat angles C4'-P-C4' energy: -30.094
flat angles P-C4'-P energy: -22.890
tors. eta vs tors. theta energy: -43.350
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: 5, replica: 9
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -486.890999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.890999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.377852 (E_RNA)
where:
Base-Base interactions energy: -334.042
where: short stacking energy: -124.402
Base-Backbone interact. energy: -0.086
local terms energy: -153.250382
where:
bonds (distance) C4'-P energy: -31.694
bonds (distance) P-C4' energy: -27.664
flat angles C4'-P-C4' energy: -32.769
flat angles P-C4'-P energy: -26.799
tors. eta vs tors. theta energy: -34.325
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: 6, replica: 2
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -461.849230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.849230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.181522 (E_RNA)
where:
Base-Base interactions energy: -323.810
where: short stacking energy: -124.122
Base-Backbone interact. energy: -0.872
local terms energy: -137.499563
where:
bonds (distance) C4'-P energy: -27.863
bonds (distance) P-C4' energy: -31.935
flat angles C4'-P-C4' energy: -27.877
flat angles P-C4'-P energy: -19.615
tors. eta vs tors. theta energy: -30.210
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -474.359380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.359380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.770506 (E_RNA)
where:
Base-Base interactions energy: -327.973
where: short stacking energy: -125.696
Base-Backbone interact. energy: -0.277
local terms energy: -146.520212
where:
bonds (distance) C4'-P energy: -27.557
bonds (distance) P-C4' energy: -27.018
flat angles C4'-P-C4' energy: -34.945
flat angles P-C4'-P energy: -20.031
tors. eta vs tors. theta energy: -36.969
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: 8, replica: 7
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -458.934162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.934162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.691431 (E_RNA)
where:
Base-Base interactions energy: -323.621
where: short stacking energy: -123.425
Base-Backbone interact. energy: 0.151
local terms energy: -136.221298
where:
bonds (distance) C4'-P energy: -27.281
bonds (distance) P-C4' energy: -22.105
flat angles C4'-P-C4' energy: -35.309
flat angles P-C4'-P energy: -18.108
tors. eta vs tors. theta energy: -33.418
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -442.718601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.718601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.367438 (E_RNA)
where:
Base-Base interactions energy: -308.345
where: short stacking energy: -127.448
Base-Backbone interact. energy: -0.380
local terms energy: -134.641737
where:
bonds (distance) C4'-P energy: -25.296
bonds (distance) P-C4' energy: -18.822
flat angles C4'-P-C4' energy: -35.436
flat angles P-C4'-P energy: -20.797
tors. eta vs tors. theta energy: -34.291
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -415.148620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.148620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.348251 (E_RNA)
where:
Base-Base interactions energy: -279.837
where: short stacking energy: -104.143
Base-Backbone interact. energy: -0.414
local terms energy: -135.097076
where:
bonds (distance) C4'-P energy: -26.084
bonds (distance) P-C4' energy: -29.465
flat angles C4'-P-C4' energy: -31.302
flat angles P-C4'-P energy: -21.326
tors. eta vs tors. theta energy: -26.920
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: 1, replica: 4
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -549.181083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.181083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.526000 (E_RNA)
where:
Base-Base interactions energy: -372.813
where: short stacking energy: -156.964
Base-Backbone interact. energy: -0.891
local terms energy: -176.821755
where:
bonds (distance) C4'-P energy: -37.613
bonds (distance) P-C4' energy: -33.108
flat angles C4'-P-C4' energy: -37.200
flat angles P-C4'-P energy: -23.315
tors. eta vs tors. theta energy: -45.585
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: 2, replica: 5
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -529.207192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.207192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.945886 (E_RNA)
where:
Base-Base interactions energy: -358.719
where: short stacking energy: -144.974
Base-Backbone interact. energy: 0.130
local terms energy: -171.357379
where:
bonds (distance) C4'-P energy: -31.589
bonds (distance) P-C4' energy: -35.127
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -27.127
tors. eta vs tors. theta energy: -48.042
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: 3, replica: 10
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -534.166494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.166494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.212774 (E_RNA)
where:
Base-Base interactions energy: -372.031
where: short stacking energy: -159.259
Base-Backbone interact. energy: -0.048
local terms energy: -162.133964
where:
bonds (distance) C4'-P energy: -32.239
bonds (distance) P-C4' energy: -30.382
flat angles C4'-P-C4' energy: -35.948
flat angles P-C4'-P energy: -16.115
tors. eta vs tors. theta energy: -47.449
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: 9
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -505.341155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.341155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.878123 (E_RNA)
where:
Base-Base interactions energy: -347.808
where: short stacking energy: -141.218
Base-Backbone interact. energy: 4.282
local terms energy: -162.352064
where:
bonds (distance) C4'-P energy: -36.140
bonds (distance) P-C4' energy: -35.003
flat angles C4'-P-C4' energy: -38.087
flat angles P-C4'-P energy: -16.078
tors. eta vs tors. theta energy: -37.045
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -525.227396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.227396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.544679 (E_RNA)
where:
Base-Base interactions energy: -371.117
where: short stacking energy: -153.560
Base-Backbone interact. energy: 1.053
local terms energy: -155.480709
where:
bonds (distance) C4'-P energy: -30.601
bonds (distance) P-C4' energy: -32.973
flat angles C4'-P-C4' energy: -34.983
flat angles P-C4'-P energy: -18.604
tors. eta vs tors. theta energy: -38.320
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: 6
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -483.377489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.377489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.421487 (E_RNA)
where:
Base-Base interactions energy: -330.396
where: short stacking energy: -138.911
Base-Backbone interact. energy: -0.934
local terms energy: -153.091371
where:
bonds (distance) C4'-P energy: -29.583
bonds (distance) P-C4' energy: -24.269
flat angles C4'-P-C4' energy: -38.365
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -38.192
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: 2
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -467.531783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.531783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.221252 (E_RNA)
where:
Base-Base interactions energy: -325.924
where: short stacking energy: -138.814
Base-Backbone interact. energy: -0.175
local terms energy: -142.121885
where:
bonds (distance) C4'-P energy: -20.513
bonds (distance) P-C4' energy: -26.975
flat angles C4'-P-C4' energy: -34.400
flat angles P-C4'-P energy: -21.895
tors. eta vs tors. theta energy: -38.338
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: 7
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -462.994112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.994112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.018330 (E_RNA)
where:
Base-Base interactions energy: -324.879
where: short stacking energy: -121.304
Base-Backbone interact. energy: 1.472
local terms energy: -140.611578
where:
bonds (distance) C4'-P energy: -26.203
bonds (distance) P-C4' energy: -29.682
flat angles C4'-P-C4' energy: -29.733
flat angles P-C4'-P energy: -23.777
tors. eta vs tors. theta energy: -31.217
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: 9, replica: 3
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -450.937070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.937070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.446732 (E_RNA)
where:
Base-Base interactions energy: -306.737
where: short stacking energy: -127.983
Base-Backbone interact. energy: -0.677
local terms energy: -144.032736
where:
bonds (distance) C4'-P energy: -28.515
bonds (distance) P-C4' energy: -28.808
flat angles C4'-P-C4' energy: -32.304
flat angles P-C4'-P energy: -19.000
tors. eta vs tors. theta energy: -35.406
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -418.545143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.545143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.788202 (E_RNA)
where:
Base-Base interactions energy: -294.621
where: short stacking energy: -109.983
Base-Backbone interact. energy: -0.621
local terms energy: -123.546174
where:
bonds (distance) C4'-P energy: -25.744
bonds (distance) P-C4' energy: -26.967
flat angles C4'-P-C4' energy: -28.969
flat angles P-C4'-P energy: -16.389
tors. eta vs tors. theta energy: -25.478
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: 1, replica: 5
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -560.115454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.115454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.498726 (E_RNA)
where:
Base-Base interactions energy: -388.076
where: short stacking energy: -164.821
Base-Backbone interact. energy: -1.288
local terms energy: -171.134995
where:
bonds (distance) C4'-P energy: -31.732
bonds (distance) P-C4' energy: -29.694
flat angles C4'-P-C4' energy: -39.504
flat angles P-C4'-P energy: -23.020
tors. eta vs tors. theta energy: -47.185
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: 2, replica: 4
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -535.115685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.115685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.732900 (E_RNA)
where:
Base-Base interactions energy: -366.655
where: short stacking energy: -145.848
Base-Backbone interact. energy: -0.567
local terms energy: -168.511095
where:
bonds (distance) C4'-P energy: -33.749
bonds (distance) P-C4' energy: -25.026
flat angles C4'-P-C4' energy: -38.545
flat angles P-C4'-P energy: -23.257
tors. eta vs tors. theta energy: -47.934
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -521.030902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.030902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.428249 (E_RNA)
where:
Base-Base interactions energy: -351.657
where: short stacking energy: -139.019
Base-Backbone interact. energy: 1.412
local terms energy: -171.182502
where:
bonds (distance) C4'-P energy: -29.541
bonds (distance) P-C4' energy: -38.262
flat angles C4'-P-C4' energy: -37.318
flat angles P-C4'-P energy: -21.907
tors. eta vs tors. theta energy: -44.155
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: 9
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -504.146367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.146367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.558757 (E_RNA)
where:
Base-Base interactions energy: -348.155
where: short stacking energy: -144.606
Base-Backbone interact. energy: 0.240
local terms energy: -156.643166
where:
bonds (distance) C4'-P energy: -30.633
bonds (distance) P-C4' energy: -31.036
flat angles C4'-P-C4' energy: -29.318
flat angles P-C4'-P energy: -22.802
tors. eta vs tors. theta energy: -42.854
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: 5, replica: 1
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -506.241567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.241567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.574821 (E_RNA)
where:
Base-Base interactions energy: -352.727
where: short stacking energy: -130.826
Base-Backbone interact. energy: 0.061
local terms energy: -153.908471
where:
bonds (distance) C4'-P energy: -27.342
bonds (distance) P-C4' energy: -33.198
flat angles C4'-P-C4' energy: -35.000
flat angles P-C4'-P energy: -19.358
tors. eta vs tors. theta energy: -39.010
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: 6, replica: 6
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -487.213950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.213950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.596938 (E_RNA)
where:
Base-Base interactions energy: -340.106
where: short stacking energy: -142.641
Base-Backbone interact. energy: -0.344
local terms energy: -147.146829
where:
bonds (distance) C4'-P energy: -28.130
bonds (distance) P-C4' energy: -28.046
flat angles C4'-P-C4' energy: -31.647
flat angles P-C4'-P energy: -20.622
tors. eta vs tors. theta energy: -38.702
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: 7
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -466.362072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.362072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.112361 (E_RNA)
where:
Base-Base interactions energy: -319.826
where: short stacking energy: -124.300
Base-Backbone interact. energy: -1.815
local terms energy: -145.471454
where:
bonds (distance) C4'-P energy: -27.922
bonds (distance) P-C4' energy: -28.843
flat angles C4'-P-C4' energy: -30.302
flat angles P-C4'-P energy: -22.186
tors. eta vs tors. theta energy: -36.218
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -430.492104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.492104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.816069 (E_RNA)
where:
Base-Base interactions energy: -301.734
where: short stacking energy: -123.211
Base-Backbone interact. energy: -0.631
local terms energy: -128.451402
where:
bonds (distance) C4'-P energy: -32.015
bonds (distance) P-C4' energy: -25.475
flat angles C4'-P-C4' energy: -21.543
flat angles P-C4'-P energy: -16.375
tors. eta vs tors. theta energy: -33.044
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -440.775817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.775817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.439193 (E_RNA)
where:
Base-Base interactions energy: -299.816
where: short stacking energy: -107.952
Base-Backbone interact. energy: -0.275
local terms energy: -141.348202
where:
bonds (distance) C4'-P energy: -29.287
bonds (distance) P-C4' energy: -30.121
flat angles C4'-P-C4' energy: -34.963
flat angles P-C4'-P energy: -22.781
tors. eta vs tors. theta energy: -24.196
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: 136
Temperature: 1.350000
Total energy: -419.069297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.069297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.029532 (E_RNA)
where:
Base-Base interactions energy: -290.277
where: short stacking energy: -107.977
Base-Backbone interact. energy: -0.050
local terms energy: -129.702488
where:
bonds (distance) C4'-P energy: -30.145
bonds (distance) P-C4' energy: -32.333
flat angles C4'-P-C4' energy: -31.323
flat angles P-C4'-P energy: -16.127
tors. eta vs tors. theta energy: -19.775
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: 1, replica: 5
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -553.774049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.774049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.269224 (E_RNA)
where:
Base-Base interactions energy: -368.016
where: short stacking energy: -158.348
Base-Backbone interact. energy: -0.516
local terms energy: -185.736941
where:
bonds (distance) C4'-P energy: -36.024
bonds (distance) P-C4' energy: -39.677
flat angles C4'-P-C4' energy: -37.898
flat angles P-C4'-P energy: -26.181
tors. eta vs tors. theta energy: -45.957
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -526.707763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.707763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.914093 (E_RNA)
where:
Base-Base interactions energy: -361.798
where: short stacking energy: -152.354
Base-Backbone interact. energy: 1.771
local terms energy: -166.887714
where:
bonds (distance) C4'-P energy: -30.778
bonds (distance) P-C4' energy: -34.348
flat angles C4'-P-C4' energy: -35.063
flat angles P-C4'-P energy: -21.250
tors. eta vs tors. theta energy: -45.449
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -533.954509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.954509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.745117 (E_RNA)
where:
Base-Base interactions energy: -363.205
where: short stacking energy: -151.012
Base-Backbone interact. energy: -0.256
local terms energy: -171.283728
where:
bonds (distance) C4'-P energy: -32.980
bonds (distance) P-C4' energy: -34.793
flat angles C4'-P-C4' energy: -38.787
flat angles P-C4'-P energy: -17.781
tors. eta vs tors. theta energy: -46.942
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: 4, replica: 1
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -520.283297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.283297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.053849 (E_RNA)
where:
Base-Base interactions energy: -361.905
where: short stacking energy: -145.963
Base-Backbone interact. energy: -0.361
local terms energy: -158.788454
where:
bonds (distance) C4'-P energy: -37.312
bonds (distance) P-C4' energy: -27.626
flat angles C4'-P-C4' energy: -37.704
flat angles P-C4'-P energy: -15.861
tors. eta vs tors. theta energy: -40.287
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: 9
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -496.243601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.243601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.909775 (E_RNA)
where:
Base-Base interactions energy: -347.396
where: short stacking energy: -136.002
Base-Backbone interact. energy: -0.489
local terms energy: -149.024972
where:
bonds (distance) C4'-P energy: -32.827
bonds (distance) P-C4' energy: -34.089
flat angles C4'-P-C4' energy: -27.864
flat angles P-C4'-P energy: -16.384
tors. eta vs tors. theta energy: -37.862
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: 6
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -492.921923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.921923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.906566 (E_RNA)
where:
Base-Base interactions energy: -342.256
where: short stacking energy: -136.388
Base-Backbone interact. energy: -1.150
local terms energy: -150.500106
where:
bonds (distance) C4'-P energy: -29.448
bonds (distance) P-C4' energy: -25.626
flat angles C4'-P-C4' energy: -33.388
flat angles P-C4'-P energy: -23.986
tors. eta vs tors. theta energy: -38.051
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -494.157060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.157060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.662477 (E_RNA)
where:
Base-Base interactions energy: -343.004
where: short stacking energy: -133.145
Base-Backbone interact. energy: -1.141
local terms energy: -150.517283
where:
bonds (distance) C4'-P energy: -32.641
bonds (distance) P-C4' energy: -33.999
flat angles C4'-P-C4' energy: -25.627
flat angles P-C4'-P energy: -20.284
tors. eta vs tors. theta energy: -37.966
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -447.327135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.327135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.997220 (E_RNA)
where:
Base-Base interactions energy: -312.473
where: short stacking energy: -129.310
Base-Backbone interact. energy: -1.148
local terms energy: -134.375946
where:
bonds (distance) C4'-P energy: -26.834
bonds (distance) P-C4' energy: -24.573
flat angles C4'-P-C4' energy: -31.988
flat angles P-C4'-P energy: -14.864
tors. eta vs tors. theta energy: -36.116
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: 3
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -430.996690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.996690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.105440 (E_RNA)
where:
Base-Base interactions energy: -300.531
where: short stacking energy: -113.954
Base-Backbone interact. energy: 1.924
local terms energy: -135.497911
where:
bonds (distance) C4'-P energy: -30.178
bonds (distance) P-C4' energy: -31.966
flat angles C4'-P-C4' energy: -29.068
flat angles P-C4'-P energy: -16.792
tors. eta vs tors. theta energy: -27.494
Dist. restrs. and SS energy: 3.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -415.481977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.481977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.616748 (E_RNA)
where:
Base-Base interactions energy: -284.491
where: short stacking energy: -106.718
Base-Backbone interact. energy: 4.848
local terms energy: -136.973758
where:
bonds (distance) C4'-P energy: -30.720
bonds (distance) P-C4' energy: -30.810
flat angles C4'-P-C4' energy: -32.975
flat angles P-C4'-P energy: -14.422
tors. eta vs tors. theta energy: -28.046
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -543.232460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.232460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.575404 (E_RNA)
where:
Base-Base interactions energy: -377.088
where: short stacking energy: -153.191
Base-Backbone interact. energy: 3.192
local terms energy: -169.679132
where:
bonds (distance) C4'-P energy: -32.942
bonds (distance) P-C4' energy: -35.517
flat angles C4'-P-C4' energy: -35.121
flat angles P-C4'-P energy: -22.298
tors. eta vs tors. theta energy: -43.802
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -541.228734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.228734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.722751 (E_RNA)
where:
Base-Base interactions energy: -368.212
where: short stacking energy: -155.205
Base-Backbone interact. energy: -1.124
local terms energy: -172.387336
where:
bonds (distance) C4'-P energy: -32.662
bonds (distance) P-C4' energy: -35.936
flat angles C4'-P-C4' energy: -35.493
flat angles P-C4'-P energy: -24.059
tors. eta vs tors. theta energy: -44.237
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -539.716438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.716438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.797888 (E_RNA)
where:
Base-Base interactions energy: -366.367
where: short stacking energy: -148.869
Base-Backbone interact. energy: -0.979
local terms energy: -173.452612
where:
bonds (distance) C4'-P energy: -35.412
bonds (distance) P-C4' energy: -34.998
flat angles C4'-P-C4' energy: -40.192
flat angles P-C4'-P energy: -20.750
tors. eta vs tors. theta energy: -42.100
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: 4, replica: 4
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -518.113208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.113208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.841871 (E_RNA)
where:
Base-Base interactions energy: -357.413
where: short stacking energy: -132.547
Base-Backbone interact. energy: 0.596
local terms energy: -162.024517
where:
bonds (distance) C4'-P energy: -36.441
bonds (distance) P-C4' energy: -29.656
flat angles C4'-P-C4' energy: -26.999
flat angles P-C4'-P energy: -26.854
tors. eta vs tors. theta energy: -42.074
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -505.925006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.925006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.495739 (E_RNA)
where:
Base-Base interactions energy: -351.982
where: short stacking energy: -140.943
Base-Backbone interact. energy: -1.491
local terms energy: -153.023165
where:
bonds (distance) C4'-P energy: -24.426
bonds (distance) P-C4' energy: -33.891
flat angles C4'-P-C4' energy: -31.705
flat angles P-C4'-P energy: -24.080
tors. eta vs tors. theta energy: -38.922
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: 9
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -483.426575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.426575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.011977 (E_RNA)
where:
Base-Base interactions energy: -332.861
where: short stacking energy: -131.731
Base-Backbone interact. energy: -0.413
local terms energy: -150.737419
where:
bonds (distance) C4'-P energy: -31.205
bonds (distance) P-C4' energy: -31.318
flat angles C4'-P-C4' energy: -34.247
flat angles P-C4'-P energy: -15.937
tors. eta vs tors. theta energy: -38.032
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -470.070277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.070277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.890118 (E_RNA)
where:
Base-Base interactions energy: -334.502
where: short stacking energy: -135.678
Base-Backbone interact. energy: -1.684
local terms energy: -134.703962
where:
bonds (distance) C4'-P energy: -22.415
bonds (distance) P-C4' energy: -25.862
flat angles C4'-P-C4' energy: -34.594
flat angles P-C4'-P energy: -13.698
tors. eta vs tors. theta energy: -38.134
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -480.386832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.386832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.878262 (E_RNA)
where:
Base-Base interactions energy: -346.479
where: short stacking energy: -136.060
Base-Backbone interact. energy: -0.640
local terms energy: -133.759632
where:
bonds (distance) C4'-P energy: -22.754
bonds (distance) P-C4' energy: -29.883
flat angles C4'-P-C4' energy: -31.977
flat angles P-C4'-P energy: -9.033
tors. eta vs tors. theta energy: -40.112
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -451.660676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.660676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.003791 (E_RNA)
where:
Base-Base interactions energy: -311.326
where: short stacking energy: -120.891
Base-Backbone interact. energy: 1.614
local terms energy: -142.292220
where:
bonds (distance) C4'-P energy: -25.909
bonds (distance) P-C4' energy: -33.041
flat angles C4'-P-C4' energy: -28.426
flat angles P-C4'-P energy: -21.583
tors. eta vs tors. theta energy: -33.333
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: 10, replica: 8
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -423.979934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.979934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.176085 (E_RNA)
where:
Base-Base interactions energy: -295.219
where: short stacking energy: -110.054
Base-Backbone interact. energy: -0.507
local terms energy: -128.450142
where:
bonds (distance) C4'-P energy: -28.584
bonds (distance) P-C4' energy: -32.548
flat angles C4'-P-C4' energy: -21.183
flat angles P-C4'-P energy: -16.549
tors. eta vs tors. theta energy: -29.586
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: 1, replica: 10
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -552.608723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.608723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.961268 (E_RNA)
where:
Base-Base interactions energy: -384.338
where: short stacking energy: -158.656
Base-Backbone interact. energy: -0.516
local terms energy: -168.107129
where:
bonds (distance) C4'-P energy: -27.304
bonds (distance) P-C4' energy: -34.464
flat angles C4'-P-C4' energy: -39.855
flat angles P-C4'-P energy: -24.313
tors. eta vs tors. theta energy: -42.172
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: 1
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -543.479277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.479277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.819420 (E_RNA)
where:
Base-Base interactions energy: -369.572
where: short stacking energy: -160.005
Base-Backbone interact. energy: 1.366
local terms energy: -175.613683
where:
bonds (distance) C4'-P energy: -32.451
bonds (distance) P-C4' energy: -36.370
flat angles C4'-P-C4' energy: -37.680
flat angles P-C4'-P energy: -24.730
tors. eta vs tors. theta energy: -44.383
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: 3, replica: 5
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -526.070402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.070402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.750748 (E_RNA)
where:
Base-Base interactions energy: -358.699
where: short stacking energy: -145.248
Base-Backbone interact. energy: 1.139
local terms energy: -169.190245
where:
bonds (distance) C4'-P energy: -34.578
bonds (distance) P-C4' energy: -30.949
flat angles C4'-P-C4' energy: -33.420
flat angles P-C4'-P energy: -27.235
tors. eta vs tors. theta energy: -43.008
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -533.436191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.436191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.957813 (E_RNA)
where:
Base-Base interactions energy: -365.322
where: short stacking energy: -150.937
Base-Backbone interact. energy: -0.302
local terms energy: -168.333841
where:
bonds (distance) C4'-P energy: -36.820
bonds (distance) P-C4' energy: -25.745
flat angles C4'-P-C4' energy: -34.143
flat angles P-C4'-P energy: -26.171
tors. eta vs tors. theta energy: -45.456
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -497.088660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.088660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.028055 (E_RNA)
where:
Base-Base interactions energy: -345.412
where: short stacking energy: -147.440
Base-Backbone interact. energy: 1.127
local terms energy: -153.742756
where:
bonds (distance) C4'-P energy: -32.306
bonds (distance) P-C4' energy: -29.971
flat angles C4'-P-C4' energy: -30.953
flat angles P-C4'-P energy: -17.466
tors. eta vs tors. theta energy: -43.046
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: 6, replica: 7
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -495.507059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.507059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.113912 (E_RNA)
where:
Base-Base interactions energy: -345.733
where: short stacking energy: -145.535
Base-Backbone interact. energy: -1.028
local terms energy: -149.352874
where:
bonds (distance) C4'-P energy: -25.534
bonds (distance) P-C4' energy: -33.371
flat angles C4'-P-C4' energy: -32.698
flat angles P-C4'-P energy: -14.784
tors. eta vs tors. theta energy: -42.965
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: 7, replica: 9
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -473.618770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.618770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.189108 (E_RNA)
where:
Base-Base interactions energy: -331.988
where: short stacking energy: -137.970
Base-Backbone interact. energy: -0.281
local terms energy: -141.919900
where:
bonds (distance) C4'-P energy: -30.163
bonds (distance) P-C4' energy: -31.624
flat angles C4'-P-C4' energy: -26.746
flat angles P-C4'-P energy: -16.468
tors. eta vs tors. theta energy: -36.919
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: 2
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -477.280543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.280543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.838505 (E_RNA)
where:
Base-Base interactions energy: -339.688
where: short stacking energy: -127.509
Base-Backbone interact. energy: -0.547
local terms energy: -137.603576
where:
bonds (distance) C4'-P energy: -24.357
bonds (distance) P-C4' energy: -23.223
flat angles C4'-P-C4' energy: -35.263
flat angles P-C4'-P energy: -15.123
tors. eta vs tors. theta energy: -39.638
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -429.511577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.511577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.268752 (E_RNA)
where:
Base-Base interactions energy: -292.323
where: short stacking energy: -114.933
Base-Backbone interact. energy: -0.826
local terms energy: -137.120330
where:
bonds (distance) C4'-P energy: -32.369
bonds (distance) P-C4' energy: -20.582
flat angles C4'-P-C4' energy: -33.207
flat angles P-C4'-P energy: -21.085
tors. eta vs tors. theta energy: -29.877
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -424.691968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.691968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.117765 (E_RNA)
where:
Base-Base interactions energy: -298.050
where: short stacking energy: -115.321
Base-Backbone interact. energy: 0.525
local terms energy: -127.592759
where:
bonds (distance) C4'-P energy: -21.629
bonds (distance) P-C4' energy: -29.143
flat angles C4'-P-C4' energy: -29.101
flat angles P-C4'-P energy: -17.754
tors. eta vs tors. theta energy: -29.966
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -552.995525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.995525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.431357 (E_RNA)
where:
Base-Base interactions energy: -375.350
where: short stacking energy: -151.974
Base-Backbone interact. energy: -0.422
local terms energy: -177.659095
where:
bonds (distance) C4'-P energy: -37.667
bonds (distance) P-C4' energy: -34.102
flat angles C4'-P-C4' energy: -36.287
flat angles P-C4'-P energy: -23.283
tors. eta vs tors. theta energy: -46.319
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -542.848031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.848031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.013796 (E_RNA)
where:
Base-Base interactions energy: -380.040
where: short stacking energy: -159.733
Base-Backbone interact. energy: -1.248
local terms energy: -161.726322
where:
bonds (distance) C4'-P energy: -24.921
bonds (distance) P-C4' energy: -36.415
flat angles C4'-P-C4' energy: -34.915
flat angles P-C4'-P energy: -17.544
tors. eta vs tors. theta energy: -47.932
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -513.690824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.690824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.087792 (E_RNA)
where:
Base-Base interactions energy: -359.760
where: short stacking energy: -144.542
Base-Backbone interact. energy: 0.351
local terms energy: -154.679451
where:
bonds (distance) C4'-P energy: -29.516
bonds (distance) P-C4' energy: -31.299
flat angles C4'-P-C4' energy: -31.890
flat angles P-C4'-P energy: -20.515
tors. eta vs tors. theta energy: -41.459
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: 4
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -517.552824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.552824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.562446 (E_RNA)
where:
Base-Base interactions energy: -342.930
where: short stacking energy: -142.351
Base-Backbone interact. energy: -0.927
local terms energy: -174.704793
where:
bonds (distance) C4'-P energy: -34.939
bonds (distance) P-C4' energy: -37.490
flat angles C4'-P-C4' energy: -36.297
flat angles P-C4'-P energy: -24.379
tors. eta vs tors. theta energy: -41.599
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: 5, replica: 6
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -513.792460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.792460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.079172 (E_RNA)
where:
Base-Base interactions energy: -363.233
where: short stacking energy: -159.189
Base-Backbone interact. energy: -0.402
local terms energy: -150.445021
where:
bonds (distance) C4'-P energy: -29.271
bonds (distance) P-C4' energy: -32.698
flat angles C4'-P-C4' energy: -29.774
flat angles P-C4'-P energy: -16.139
tors. eta vs tors. theta energy: -42.562
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: 140
Temperature: 1.150000
Total energy: -490.329117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.329117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.997114 (E_RNA)
where:
Base-Base interactions energy: -337.244
where: short stacking energy: -127.796
Base-Backbone interact. energy: -1.003
local terms energy: -152.750659
where:
bonds (distance) C4'-P energy: -25.623
bonds (distance) P-C4' energy: -32.163
flat angles C4'-P-C4' energy: -33.947
flat angles P-C4'-P energy: -22.699
tors. eta vs tors. theta energy: -38.318
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: 140
Temperature: 1.200000
Total energy: -491.231622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.231622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.583548 (E_RNA)
where:
Base-Base interactions energy: -327.783
where: short stacking energy: -141.560
Base-Backbone interact. energy: -0.958
local terms energy: -162.842671
where:
bonds (distance) C4'-P energy: -37.630
bonds (distance) P-C4' energy: -20.959
flat angles C4'-P-C4' energy: -36.061
flat angles P-C4'-P energy: -25.173
tors. eta vs tors. theta energy: -43.020
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -475.038450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.038450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.791364 (E_RNA)
where:
Base-Base interactions energy: -336.647
where: short stacking energy: -145.577
Base-Backbone interact. energy: -0.607
local terms energy: -138.536992
where:
bonds (distance) C4'-P energy: -22.161
bonds (distance) P-C4' energy: -33.646
flat angles C4'-P-C4' energy: -28.806
flat angles P-C4'-P energy: -15.150
tors. eta vs tors. theta energy: -38.774
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: 9, replica: 8
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -447.000222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.000222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.318360 (E_RNA)
where:
Base-Base interactions energy: -331.972
where: short stacking energy: -139.744
Base-Backbone interact. energy: -1.090
local terms energy: -114.256310
where:
bonds (distance) C4'-P energy: -21.853
bonds (distance) P-C4' energy: -16.354
flat angles C4'-P-C4' energy: -28.263
flat angles P-C4'-P energy: -19.173
tors. eta vs tors. theta energy: -28.614
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: 3
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -433.774721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.774721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.285386 (E_RNA)
where:
Base-Base interactions energy: -299.971
where: short stacking energy: -118.074
Base-Backbone interact. energy: -0.695
local terms energy: -133.619626
where:
bonds (distance) C4'-P energy: -29.334
bonds (distance) P-C4' energy: -28.548
flat angles C4'-P-C4' energy: -30.564
flat angles P-C4'-P energy: -9.723
tors. eta vs tors. theta energy: -35.451
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: 1
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -556.416363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.416363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.639504 (E_RNA)
where:
Base-Base interactions energy: -381.792
where: short stacking energy: -162.071
Base-Backbone interact. energy: -1.024
local terms energy: -173.823278
where:
bonds (distance) C4'-P energy: -35.274
bonds (distance) P-C4' energy: -29.654
flat angles C4'-P-C4' energy: -37.585
flat angles P-C4'-P energy: -22.795
tors. eta vs tors. theta energy: -48.515
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -537.354715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.354715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.599320 (E_RNA)
where:
Base-Base interactions energy: -365.342
where: short stacking energy: -153.378
Base-Backbone interact. energy: -0.754
local terms energy: -171.503279
where:
bonds (distance) C4'-P energy: -33.767
bonds (distance) P-C4' energy: -36.396
flat angles C4'-P-C4' energy: -34.167
flat angles P-C4'-P energy: -25.222
tors. eta vs tors. theta energy: -41.951
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -518.295305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.295305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.511709 (E_RNA)
where:
Base-Base interactions energy: -361.585
where: short stacking energy: -132.593
Base-Backbone interact. energy: -0.579
local terms energy: -156.348260
where:
bonds (distance) C4'-P energy: -30.832
bonds (distance) P-C4' energy: -31.646
flat angles C4'-P-C4' energy: -30.602
flat angles P-C4'-P energy: -21.773
tors. eta vs tors. theta energy: -41.495
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: 4
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -533.931352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.931352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.879718 (E_RNA)
where:
Base-Base interactions energy: -375.153
where: short stacking energy: -157.368
Base-Backbone interact. energy: -0.709
local terms energy: -159.017814
where:
bonds (distance) C4'-P energy: -28.809
bonds (distance) P-C4' energy: -31.329
flat angles C4'-P-C4' energy: -38.212
flat angles P-C4'-P energy: -17.826
tors. eta vs tors. theta energy: -42.842
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -510.070508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.070508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.762374 (E_RNA)
where:
Base-Base interactions energy: -344.020
where: short stacking energy: -138.517
Base-Backbone interact. energy: 0.591
local terms energy: -167.332637
where:
bonds (distance) C4'-P energy: -30.405
bonds (distance) P-C4' energy: -34.674
flat angles C4'-P-C4' energy: -39.905
flat angles P-C4'-P energy: -22.033
tors. eta vs tors. theta energy: -40.316
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -482.557842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.557842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.500874 (E_RNA)
where:
Base-Base interactions energy: -331.047
where: short stacking energy: -137.438
Base-Backbone interact. energy: -1.333
local terms energy: -151.121101
where:
bonds (distance) C4'-P energy: -28.710
bonds (distance) P-C4' energy: -29.592
flat angles C4'-P-C4' energy: -30.201
flat angles P-C4'-P energy: -26.436
tors. eta vs tors. theta energy: -36.181
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: 7
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -466.006107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.006107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.062151 (E_RNA)
where:
Base-Base interactions energy: -329.915
where: short stacking energy: -126.388
Base-Backbone interact. energy: -0.255
local terms energy: -136.892254
where:
bonds (distance) C4'-P energy: -25.303
bonds (distance) P-C4' energy: -34.709
flat angles C4'-P-C4' energy: -29.069
flat angles P-C4'-P energy: -16.985
tors. eta vs tors. theta energy: -30.826
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -480.700038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.700038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.507058 (E_RNA)
where:
Base-Base interactions energy: -337.813
where: short stacking energy: -133.676
Base-Backbone interact. energy: 0.286
local terms energy: -143.980616
where:
bonds (distance) C4'-P energy: -30.479
bonds (distance) P-C4' energy: -24.263
flat angles C4'-P-C4' energy: -33.200
flat angles P-C4'-P energy: -19.759
tors. eta vs tors. theta energy: -36.280
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -422.786351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.786351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.626012 (E_RNA)
where:
Base-Base interactions energy: -298.275
where: short stacking energy: -124.448
Base-Backbone interact. energy: -1.799
local terms energy: -123.551735
where:
bonds (distance) C4'-P energy: -25.898
bonds (distance) P-C4' energy: -22.696
flat angles C4'-P-C4' energy: -21.863
flat angles P-C4'-P energy: -17.528
tors. eta vs tors. theta energy: -35.566
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: 10, replica: 3
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -430.719372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.719372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.246930 (E_RNA)
where:
Base-Base interactions energy: -300.207
where: short stacking energy: -116.614
Base-Backbone interact. energy: 3.018
local terms energy: -134.057441
where:
bonds (distance) C4'-P energy: -25.789
bonds (distance) P-C4' energy: -24.124
flat angles C4'-P-C4' energy: -29.925
flat angles P-C4'-P energy: -23.279
tors. eta vs tors. theta energy: -30.941
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -557.329503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.329503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.450544 (E_RNA)
where:
Base-Base interactions energy: -378.568
where: short stacking energy: -158.201
Base-Backbone interact. energy: 0.180
local terms energy: -180.062743
where:
bonds (distance) C4'-P energy: -29.782
bonds (distance) P-C4' energy: -39.576
flat angles C4'-P-C4' energy: -35.685
flat angles P-C4'-P energy: -27.328
tors. eta vs tors. theta energy: -47.692
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -540.761303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.761303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.310049 (E_RNA)
where:
Base-Base interactions energy: -369.758
where: short stacking energy: -151.396
Base-Backbone interact. energy: -0.151
local terms energy: -171.401741
where:
bonds (distance) C4'-P energy: -33.684
bonds (distance) P-C4' energy: -32.380
flat angles C4'-P-C4' energy: -34.709
flat angles P-C4'-P energy: -25.526
tors. eta vs tors. theta energy: -45.103
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: 5
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -518.351754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.351754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.454040 (E_RNA)
where:
Base-Base interactions energy: -345.121
where: short stacking energy: -131.157
Base-Backbone interact. energy: -0.636
local terms energy: -172.697542
where:
bonds (distance) C4'-P energy: -31.194
bonds (distance) P-C4' energy: -34.804
flat angles C4'-P-C4' energy: -34.862
flat angles P-C4'-P energy: -26.237
tors. eta vs tors. theta energy: -45.600
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -521.791454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.791454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.452883 (E_RNA)
where:
Base-Base interactions energy: -365.275
where: short stacking energy: -152.691
Base-Backbone interact. energy: -1.323
local terms energy: -155.854107
where:
bonds (distance) C4'-P energy: -32.020
bonds (distance) P-C4' energy: -33.657
flat angles C4'-P-C4' energy: -33.058
flat angles P-C4'-P energy: -15.781
tors. eta vs tors. theta energy: -41.339
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: 5, replica: 6
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -507.898320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.898320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.047209 (E_RNA)
where:
Base-Base interactions energy: -346.792
where: short stacking energy: -139.364
Base-Backbone interact. energy: -0.728
local terms energy: -161.527020
where:
bonds (distance) C4'-P energy: -29.931
bonds (distance) P-C4' energy: -32.963
flat angles C4'-P-C4' energy: -35.027
flat angles P-C4'-P energy: -18.414
tors. eta vs tors. theta energy: -45.193
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -472.949443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.949443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.118263 (E_RNA)
where:
Base-Base interactions energy: -327.911
where: short stacking energy: -133.287
Base-Backbone interact. energy: -0.278
local terms energy: -144.929408
where:
bonds (distance) C4'-P energy: -24.138
bonds (distance) P-C4' energy: -23.487
flat angles C4'-P-C4' energy: -37.746
flat angles P-C4'-P energy: -20.806
tors. eta vs tors. theta energy: -38.753
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: 9
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -478.786473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.786473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.467381 (E_RNA)
where:
Base-Base interactions energy: -332.088
where: short stacking energy: -131.153
Base-Backbone interact. energy: -1.143
local terms energy: -146.235925
where:
bonds (distance) C4'-P energy: -31.203
bonds (distance) P-C4' energy: -25.043
flat angles C4'-P-C4' energy: -33.396
flat angles P-C4'-P energy: -19.996
tors. eta vs tors. theta energy: -36.599
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -460.128740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.128740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.672249 (E_RNA)
where:
Base-Base interactions energy: -311.616
where: short stacking energy: -116.917
Base-Backbone interact. energy: -0.180
local terms energy: -148.875704
where:
bonds (distance) C4'-P energy: -31.232
bonds (distance) P-C4' energy: -29.113
flat angles C4'-P-C4' energy: -33.181
flat angles P-C4'-P energy: -23.394
tors. eta vs tors. theta energy: -31.957
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: 9, replica: 8
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -445.844741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.844741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.983069 (E_RNA)
where:
Base-Base interactions energy: -313.258
where: short stacking energy: -139.787
Base-Backbone interact. energy: -0.205
local terms energy: -133.519425
where:
bonds (distance) C4'-P energy: -25.623
bonds (distance) P-C4' energy: -20.632
flat angles C4'-P-C4' energy: -30.076
flat angles P-C4'-P energy: -16.099
tors. eta vs tors. theta energy: -41.089
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -416.856505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.856505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.867070 (E_RNA)
where:
Base-Base interactions energy: -282.456
where: short stacking energy: -112.287
Base-Backbone interact. energy: -1.273
local terms energy: -134.137649
where:
bonds (distance) C4'-P energy: -29.341
bonds (distance) P-C4' energy: -22.086
flat angles C4'-P-C4' energy: -31.288
flat angles P-C4'-P energy: -20.359
tors. eta vs tors. theta energy: -31.064
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: 1, replica: 1
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -558.362941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.362941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.260738 (E_RNA)
where:
Base-Base interactions energy: -384.883
where: short stacking energy: -162.296
Base-Backbone interact. energy: 0.178
local terms energy: -174.555250
where:
bonds (distance) C4'-P energy: -30.203
bonds (distance) P-C4' energy: -37.504
flat angles C4'-P-C4' energy: -36.902
flat angles P-C4'-P energy: -21.654
tors. eta vs tors. theta energy: -48.294
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: 2, replica: 10
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -532.139962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.139962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.754385 (E_RNA)
where:
Base-Base interactions energy: -358.292
where: short stacking energy: -154.849
Base-Backbone interact. energy: 1.475
local terms energy: -175.937262
where:
bonds (distance) C4'-P energy: -36.164
bonds (distance) P-C4' energy: -34.138
flat angles C4'-P-C4' energy: -34.650
flat angles P-C4'-P energy: -26.051
tors. eta vs tors. theta energy: -44.934
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: 3, replica: 5
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -524.102760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.102760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.399034 (E_RNA)
where:
Base-Base interactions energy: -361.956
where: short stacking energy: -141.882
Base-Backbone interact. energy: 0.431
local terms energy: -162.874935
where:
bonds (distance) C4'-P energy: -32.460
bonds (distance) P-C4' energy: -34.121
flat angles C4'-P-C4' energy: -33.248
flat angles P-C4'-P energy: -20.615
tors. eta vs tors. theta energy: -42.431
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -527.018476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.018476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.430586 (E_RNA)
where:
Base-Base interactions energy: -367.695
where: short stacking energy: -143.722
Base-Backbone interact. energy: -1.463
local terms energy: -158.272443
where:
bonds (distance) C4'-P energy: -33.238
bonds (distance) P-C4' energy: -35.017
flat angles C4'-P-C4' energy: -27.829
flat angles P-C4'-P energy: -20.465
tors. eta vs tors. theta energy: -41.723
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: 5, replica: 6
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -497.033553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.033553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.179454 (E_RNA)
where:
Base-Base interactions energy: -335.384
where: short stacking energy: -129.987
Base-Backbone interact. energy: -0.318
local terms energy: -161.477078
where:
bonds (distance) C4'-P energy: -35.390
bonds (distance) P-C4' energy: -30.077
flat angles C4'-P-C4' energy: -36.677
flat angles P-C4'-P energy: -21.741
tors. eta vs tors. theta energy: -37.592
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: 143
Temperature: 1.150000
Total energy: -478.509837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.509837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.994807 (E_RNA)
where:
Base-Base interactions energy: -324.276
where: short stacking energy: -130.682
Base-Backbone interact. energy: -1.094
local terms energy: -153.623915
where:
bonds (distance) C4'-P energy: -30.054
bonds (distance) P-C4' energy: -24.843
flat angles C4'-P-C4' energy: -39.024
flat angles P-C4'-P energy: -22.072
tors. eta vs tors. theta energy: -37.630
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: 7, replica: 9
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -468.504677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.504677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.962240 (E_RNA)
where:
Base-Base interactions energy: -328.215
where: short stacking energy: -126.676
Base-Backbone interact. energy: -0.746
local terms energy: -140.001491
where:
bonds (distance) C4'-P energy: -32.113
bonds (distance) P-C4' energy: -23.373
flat angles C4'-P-C4' energy: -34.387
flat angles P-C4'-P energy: -19.173
tors. eta vs tors. theta energy: -30.956
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -464.123850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.123850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.818277 (E_RNA)
where:
Base-Base interactions energy: -323.454
where: short stacking energy: -121.348
Base-Backbone interact. energy: 0.468
local terms energy: -141.831907
where:
bonds (distance) C4'-P energy: -25.873
bonds (distance) P-C4' energy: -28.642
flat angles C4'-P-C4' energy: -31.660
flat angles P-C4'-P energy: -18.410
tors. eta vs tors. theta energy: -37.247
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: 9, replica: 8
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -434.284190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.284190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.775099 (E_RNA)
where:
Base-Base interactions energy: -296.726
where: short stacking energy: -123.403
Base-Backbone interact. energy: 0.120
local terms energy: -138.169038
where:
bonds (distance) C4'-P energy: -25.874
bonds (distance) P-C4' energy: -30.599
flat angles C4'-P-C4' energy: -27.413
flat angles P-C4'-P energy: -24.248
tors. eta vs tors. theta energy: -30.035
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: 10, replica: 3
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -435.418441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.418441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.751685 (E_RNA)
where:
Base-Base interactions energy: -291.864
where: short stacking energy: -107.474
Base-Backbone interact. energy: -0.750
local terms energy: -143.137479
where:
bonds (distance) C4'-P energy: -32.025
bonds (distance) P-C4' energy: -28.555
flat angles C4'-P-C4' energy: -35.308
flat angles P-C4'-P energy: -14.559
tors. eta vs tors. theta energy: -32.689
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: 1, replica: 1
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -563.021589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.021589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.470308 (E_RNA)
where:
Base-Base interactions energy: -384.113
where: short stacking energy: -159.714
Base-Backbone interact. energy: -0.618
local terms energy: -178.739011
where:
bonds (distance) C4'-P energy: -36.467
bonds (distance) P-C4' energy: -40.049
flat angles C4'-P-C4' energy: -34.290
flat angles P-C4'-P energy: -21.511
tors. eta vs tors. theta energy: -46.421
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: 10
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -536.028250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.028250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.374731 (E_RNA)
where:
Base-Base interactions energy: -371.518
where: short stacking energy: -161.377
Base-Backbone interact. energy: 0.287
local terms energy: -165.144368
where:
bonds (distance) C4'-P energy: -27.749
bonds (distance) P-C4' energy: -35.637
flat angles C4'-P-C4' energy: -34.360
flat angles P-C4'-P energy: -23.984
tors. eta vs tors. theta energy: -43.415
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -529.759868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.759868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.414988 (E_RNA)
where:
Base-Base interactions energy: -364.331
where: short stacking energy: -145.030
Base-Backbone interact. energy: -0.884
local terms energy: -165.200887
where:
bonds (distance) C4'-P energy: -28.893
bonds (distance) P-C4' energy: -32.105
flat angles C4'-P-C4' energy: -41.167
flat angles P-C4'-P energy: -17.926
tors. eta vs tors. theta energy: -45.109
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -512.236560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.236560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.619671 (E_RNA)
where:
Base-Base interactions energy: -343.195
where: short stacking energy: -131.100
Base-Backbone interact. energy: -2.248
local terms energy: -168.176857
where:
bonds (distance) C4'-P energy: -28.467
bonds (distance) P-C4' energy: -37.757
flat angles C4'-P-C4' energy: -37.586
flat angles P-C4'-P energy: -24.588
tors. eta vs tors. theta energy: -39.778
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -495.428181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.428181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.205516 (E_RNA)
where:
Base-Base interactions energy: -349.395
where: short stacking energy: -139.631
Base-Backbone interact. energy: 2.620
local terms energy: -150.430975
where:
bonds (distance) C4'-P energy: -30.260
bonds (distance) P-C4' energy: -24.845
flat angles C4'-P-C4' energy: -38.711
flat angles P-C4'-P energy: -18.106
tors. eta vs tors. theta energy: -38.509
Dist. restrs. and SS energy: 1.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -496.127013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.127013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.722786 (E_RNA)
where:
Base-Base interactions energy: -329.749
where: short stacking energy: -137.273
Base-Backbone interact. energy: 0.564
local terms energy: -167.536893
where:
bonds (distance) C4'-P energy: -33.601
bonds (distance) P-C4' energy: -32.047
flat angles C4'-P-C4' energy: -35.715
flat angles P-C4'-P energy: -28.903
tors. eta vs tors. theta energy: -37.271
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -502.852857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.852857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.434570 (E_RNA)
where:
Base-Base interactions energy: -350.397
where: short stacking energy: -142.394
Base-Backbone interact. energy: -0.574
local terms energy: -152.463382
where:
bonds (distance) C4'-P energy: -33.628
bonds (distance) P-C4' energy: -30.698
flat angles C4'-P-C4' energy: -32.787
flat angles P-C4'-P energy: -13.425
tors. eta vs tors. theta energy: -41.926
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: 9
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -470.455875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.455875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.428255 (E_RNA)
where:
Base-Base interactions energy: -329.632
where: short stacking energy: -122.230
Base-Backbone interact. energy: 0.131
local terms energy: -141.927348
where:
bonds (distance) C4'-P energy: -31.285
bonds (distance) P-C4' energy: -21.718
flat angles C4'-P-C4' energy: -28.629
flat angles P-C4'-P energy: -22.151
tors. eta vs tors. theta energy: -38.145
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: 3
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -429.916158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.916158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.236507 (E_RNA)
where:
Base-Base interactions energy: -301.942
where: short stacking energy: -120.512
Base-Backbone interact. energy: -0.579
local terms energy: -127.714880
where:
bonds (distance) C4'-P energy: -27.107
bonds (distance) P-C4' energy: -25.490
flat angles C4'-P-C4' energy: -24.720
flat angles P-C4'-P energy: -19.465
tors. eta vs tors. theta energy: -30.934
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: 10, replica: 8
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -414.871250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.871250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.101235 (E_RNA)
where:
Base-Base interactions energy: -296.973
where: short stacking energy: -118.431
Base-Backbone interact. energy: -1.046
local terms energy: -118.081805
where:
bonds (distance) C4'-P energy: -17.508
bonds (distance) P-C4' energy: -24.106
flat angles C4'-P-C4' energy: -30.224
flat angles P-C4'-P energy: -12.514
tors. eta vs tors. theta energy: -33.730
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -560.697623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.697623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.372190 (E_RNA)
where:
Base-Base interactions energy: -381.684
where: short stacking energy: -159.288
Base-Backbone interact. energy: 0.403
local terms energy: -180.091399
where:
bonds (distance) C4'-P energy: -36.621
bonds (distance) P-C4' energy: -31.536
flat angles C4'-P-C4' energy: -40.570
flat angles P-C4'-P energy: -22.762
tors. eta vs tors. theta energy: -48.603
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -546.971787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.971787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.815714 (E_RNA)
where:
Base-Base interactions energy: -370.432
where: short stacking energy: -155.460
Base-Backbone interact. energy: -0.484
local terms energy: -176.899388
where:
bonds (distance) C4'-P energy: -34.711
bonds (distance) P-C4' energy: -32.585
flat angles C4'-P-C4' energy: -40.206
flat angles P-C4'-P energy: -21.417
tors. eta vs tors. theta energy: -47.980
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -539.380922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.380922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.594833 (E_RNA)
where:
Base-Base interactions energy: -370.538
where: short stacking energy: -158.167
Base-Backbone interact. energy: -0.345
local terms energy: -168.711774
where:
bonds (distance) C4'-P energy: -30.374
bonds (distance) P-C4' energy: -30.868
flat angles C4'-P-C4' energy: -35.300
flat angles P-C4'-P energy: -25.264
tors. eta vs tors. theta energy: -46.907
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -523.506542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.506542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.069796 (E_RNA)
where:
Base-Base interactions energy: -359.240
where: short stacking energy: -145.892
Base-Backbone interact. energy: -1.902
local terms energy: -162.927908
where:
bonds (distance) C4'-P energy: -23.800
bonds (distance) P-C4' energy: -34.694
flat angles C4'-P-C4' energy: -33.072
flat angles P-C4'-P energy: -25.353
tors. eta vs tors. theta energy: -46.008
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -500.622524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.622524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.352299 (E_RNA)
where:
Base-Base interactions energy: -348.213
where: short stacking energy: -131.167
Base-Backbone interact. energy: -0.978
local terms energy: -152.161130
where:
bonds (distance) C4'-P energy: -28.788
bonds (distance) P-C4' energy: -34.079
flat angles C4'-P-C4' energy: -32.643
flat angles P-C4'-P energy: -20.363
tors. eta vs tors. theta energy: -36.288
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -487.137393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.137393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.480516 (E_RNA)
where:
Base-Base interactions energy: -343.984
where: short stacking energy: -136.060
Base-Backbone interact. energy: -0.641
local terms energy: -142.855179
where:
bonds (distance) C4'-P energy: -28.038
bonds (distance) P-C4' energy: -26.965
flat angles C4'-P-C4' energy: -32.791
flat angles P-C4'-P energy: -15.157
tors. eta vs tors. theta energy: -39.903
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: 2
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -482.448329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.448329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.721331 (E_RNA)
where:
Base-Base interactions energy: -326.006
where: short stacking energy: -133.927
Base-Backbone interact. energy: -0.475
local terms energy: -157.240252
where:
bonds (distance) C4'-P energy: -33.365
bonds (distance) P-C4' energy: -29.858
flat angles C4'-P-C4' energy: -33.578
flat angles P-C4'-P energy: -22.451
tors. eta vs tors. theta energy: -37.989
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -438.238878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.238878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.502615 (E_RNA)
where:
Base-Base interactions energy: -314.128
where: short stacking energy: -126.441
Base-Backbone interact. energy: -0.071
local terms energy: -124.303119
where:
bonds (distance) C4'-P energy: -23.706
bonds (distance) P-C4' energy: -28.034
flat angles C4'-P-C4' energy: -27.314
flat angles P-C4'-P energy: -13.713
tors. eta vs tors. theta energy: -31.536
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -452.459111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.459111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.514628 (E_RNA)
where:
Base-Base interactions energy: -314.497
where: short stacking energy: -126.049
Base-Backbone interact. energy: -1.011
local terms energy: -138.006651
where:
bonds (distance) C4'-P energy: -27.461
bonds (distance) P-C4' energy: -24.838
flat angles C4'-P-C4' energy: -32.787
flat angles P-C4'-P energy: -14.703
tors. eta vs tors. theta energy: -38.217
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -433.868806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.868806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.529126 (E_RNA)
where:
Base-Base interactions energy: -296.125
where: short stacking energy: -120.672
Base-Backbone interact. energy: -0.802
local terms energy: -138.602387
where:
bonds (distance) C4'-P energy: -34.009
bonds (distance) P-C4' energy: -20.720
flat angles C4'-P-C4' energy: -28.692
flat angles P-C4'-P energy: -24.865
tors. eta vs tors. theta energy: -30.316
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: 1, replica: 4
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -558.140879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.140879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.447090 (E_RNA)
where:
Base-Base interactions energy: -385.566
where: short stacking energy: -153.279
Base-Backbone interact. energy: -0.828
local terms energy: -172.053131
where:
bonds (distance) C4'-P energy: -33.706
bonds (distance) P-C4' energy: -38.013
flat angles C4'-P-C4' energy: -36.116
flat angles P-C4'-P energy: -18.218
tors. eta vs tors. theta energy: -46.001
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -542.689971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.689971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.830290 (E_RNA)
where:
Base-Base interactions energy: -378.241
where: short stacking energy: -153.220
Base-Backbone interact. energy: -0.368
local terms energy: -164.221480
where:
bonds (distance) C4'-P energy: -26.762
bonds (distance) P-C4' energy: -30.557
flat angles C4'-P-C4' energy: -38.549
flat angles P-C4'-P energy: -24.566
tors. eta vs tors. theta energy: -43.788
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: 10
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -522.050309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.050309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.530643 (E_RNA)
where:
Base-Base interactions energy: -351.184
where: short stacking energy: -137.171
Base-Backbone interact. energy: 0.377
local terms energy: -171.723302
where:
bonds (distance) C4'-P energy: -31.111
bonds (distance) P-C4' energy: -33.480
flat angles C4'-P-C4' energy: -35.672
flat angles P-C4'-P energy: -25.934
tors. eta vs tors. theta energy: -45.526
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: 4, replica: 6
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -515.042749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.042749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.805702 (E_RNA)
where:
Base-Base interactions energy: -341.918
where: short stacking energy: -140.476
Base-Backbone interact. energy: -0.755
local terms energy: -173.132728
where:
bonds (distance) C4'-P energy: -35.223
bonds (distance) P-C4' energy: -33.909
flat angles C4'-P-C4' energy: -40.320
flat angles P-C4'-P energy: -21.594
tors. eta vs tors. theta energy: -42.087
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: 7
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -494.656465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.656465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.907409 (E_RNA)
where:
Base-Base interactions energy: -346.222
where: short stacking energy: -139.003
Base-Backbone interact. energy: 1.589
local terms energy: -150.274171
where:
bonds (distance) C4'-P energy: -32.911
bonds (distance) P-C4' energy: -28.156
flat angles C4'-P-C4' energy: -29.717
flat angles P-C4'-P energy: -22.313
tors. eta vs tors. theta energy: -37.176
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: 146
Temperature: 1.150000
Total energy: -506.249265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.249265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.105158 (E_RNA)
where:
Base-Base interactions energy: -348.890
where: short stacking energy: -138.713
Base-Backbone interact. energy: -0.366
local terms energy: -157.849005
where:
bonds (distance) C4'-P energy: -33.235
bonds (distance) P-C4' energy: -30.627
flat angles C4'-P-C4' energy: -32.591
flat angles P-C4'-P energy: -19.914
tors. eta vs tors. theta energy: -41.482
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -475.272981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.272981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.848383 (E_RNA)
where:
Base-Base interactions energy: -327.284
where: short stacking energy: -142.321
Base-Backbone interact. energy: -1.079
local terms energy: -147.485106
where:
bonds (distance) C4'-P energy: -31.292
bonds (distance) P-C4' energy: -27.916
flat angles C4'-P-C4' energy: -30.422
flat angles P-C4'-P energy: -21.693
tors. eta vs tors. theta energy: -36.163
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -465.628232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.628232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.808703 (E_RNA)
where:
Base-Base interactions energy: -332.619
where: short stacking energy: -129.132
Base-Backbone interact. energy: -0.844
local terms energy: -132.345741
where:
bonds (distance) C4'-P energy: -24.786
bonds (distance) P-C4' energy: -23.518
flat angles C4'-P-C4' energy: -30.107
flat angles P-C4'-P energy: -17.897
tors. eta vs tors. theta energy: -36.039
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: 9
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -452.783557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.783557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.243318 (E_RNA)
where:
Base-Base interactions energy: -311.289
where: short stacking energy: -119.960
Base-Backbone interact. energy: -0.470
local terms energy: -141.483802
where:
bonds (distance) C4'-P energy: -35.220
bonds (distance) P-C4' energy: -15.478
flat angles C4'-P-C4' energy: -34.959
flat angles P-C4'-P energy: -25.093
tors. eta vs tors. theta energy: -30.733
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: 8
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -428.479068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.479068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.202634 (E_RNA)
where:
Base-Base interactions energy: -296.790
where: short stacking energy: -114.597
Base-Backbone interact. energy: -0.482
local terms energy: -131.929944
where:
bonds (distance) C4'-P energy: -27.586
bonds (distance) P-C4' energy: -27.976
flat angles C4'-P-C4' energy: -30.699
flat angles P-C4'-P energy: -17.993
tors. eta vs tors. theta energy: -27.676
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: 1, replica: 4
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -548.845724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.845724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.190779 (E_RNA)
where:
Base-Base interactions energy: -376.105
where: short stacking energy: -156.004
Base-Backbone interact. energy: -0.274
local terms energy: -172.812585
where:
bonds (distance) C4'-P energy: -33.800
bonds (distance) P-C4' energy: -32.484
flat angles C4'-P-C4' energy: -39.257
flat angles P-C4'-P energy: -21.537
tors. eta vs tors. theta energy: -45.734
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -548.308458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.308458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.410549 (E_RNA)
where:
Base-Base interactions energy: -381.995
where: short stacking energy: -152.996
Base-Backbone interact. energy: -0.736
local terms energy: -165.679490
where:
bonds (distance) C4'-P energy: -34.475
bonds (distance) P-C4' energy: -31.898
flat angles C4'-P-C4' energy: -36.509
flat angles P-C4'-P energy: -23.817
tors. eta vs tors. theta energy: -38.980
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: 10
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -512.456223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.456223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.813453 (E_RNA)
where:
Base-Base interactions energy: -355.810
where: short stacking energy: -151.503
Base-Backbone interact. energy: -0.929
local terms energy: -156.074961
where:
bonds (distance) C4'-P energy: -28.493
bonds (distance) P-C4' energy: -25.309
flat angles C4'-P-C4' energy: -37.466
flat angles P-C4'-P energy: -25.014
tors. eta vs tors. theta energy: -39.793
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: 7
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -523.597330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.597330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.947617 (E_RNA)
where:
Base-Base interactions energy: -360.866
where: short stacking energy: -149.270
Base-Backbone interact. energy: -1.065
local terms energy: -162.016722
where:
bonds (distance) C4'-P energy: -31.401
bonds (distance) P-C4' energy: -33.627
flat angles C4'-P-C4' energy: -31.931
flat angles P-C4'-P energy: -23.415
tors. eta vs tors. theta energy: -41.643
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -508.957568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.957568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.417081 (E_RNA)
where:
Base-Base interactions energy: -351.476
where: short stacking energy: -138.063
Base-Backbone interact. energy: 1.758
local terms energy: -159.699350
where:
bonds (distance) C4'-P energy: -29.233
bonds (distance) P-C4' energy: -32.982
flat angles C4'-P-C4' energy: -34.383
flat angles P-C4'-P energy: -21.233
tors. eta vs tors. theta energy: -41.869
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -497.810501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.810501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.047088 (E_RNA)
where:
Base-Base interactions energy: -338.243
where: short stacking energy: -130.983
Base-Backbone interact. energy: -1.230
local terms energy: -158.574279
where:
bonds (distance) C4'-P energy: -30.258
bonds (distance) P-C4' energy: -30.281
flat angles C4'-P-C4' energy: -30.901
flat angles P-C4'-P energy: -23.650
tors. eta vs tors. theta energy: -43.484
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: 7, replica: 2
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -470.673597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.673597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.761977 (E_RNA)
where:
Base-Base interactions energy: -321.902
where: short stacking energy: -117.703
Base-Backbone interact. energy: -1.448
local terms energy: -147.412223
where:
bonds (distance) C4'-P energy: -31.246
bonds (distance) P-C4' energy: -32.860
flat angles C4'-P-C4' energy: -32.586
flat angles P-C4'-P energy: -19.614
tors. eta vs tors. theta energy: -31.106
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: 8, replica: 9
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -447.413052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.413052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.672907 (E_RNA)
where:
Base-Base interactions energy: -309.776
where: short stacking energy: -113.018
Base-Backbone interact. energy: 0.353
local terms energy: -138.250430
where:
bonds (distance) C4'-P energy: -27.767
bonds (distance) P-C4' energy: -27.325
flat angles C4'-P-C4' energy: -28.954
flat angles P-C4'-P energy: -24.913
tors. eta vs tors. theta energy: -29.292
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -434.339479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.339479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.668384 (E_RNA)
where:
Base-Base interactions energy: -313.435
where: short stacking energy: -117.617
Base-Backbone interact. energy: 3.245
local terms energy: -128.477617
where:
bonds (distance) C4'-P energy: -29.549
bonds (distance) P-C4' energy: -24.505
flat angles C4'-P-C4' energy: -23.968
flat angles P-C4'-P energy: -12.655
tors. eta vs tors. theta energy: -37.801
Dist. restrs. and SS energy: 4.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -412.964122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.964122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.361935 (E_RNA)
where:
Base-Base interactions energy: -279.951
where: short stacking energy: -102.890
Base-Backbone interact. energy: -1.967
local terms energy: -131.444473
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -28.535
flat angles C4'-P-C4' energy: -30.262
flat angles P-C4'-P energy: -20.800
tors. eta vs tors. theta energy: -25.325
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: 1, replica: 1
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -545.860524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.860524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.127502 (E_RNA)
where:
Base-Base interactions energy: -372.991
where: short stacking energy: -149.730
Base-Backbone interact. energy: -0.283
local terms energy: -172.853842
where:
bonds (distance) C4'-P energy: -35.365
bonds (distance) P-C4' energy: -35.047
flat angles C4'-P-C4' energy: -37.264
flat angles P-C4'-P energy: -21.792
tors. eta vs tors. theta energy: -43.385
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: 4
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -532.770795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.770795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.060281 (E_RNA)
where:
Base-Base interactions energy: -362.843
where: short stacking energy: -143.149
Base-Backbone interact. energy: -0.576
local terms energy: -169.640953
where:
bonds (distance) C4'-P energy: -33.869
bonds (distance) P-C4' energy: -36.364
flat angles C4'-P-C4' energy: -34.086
flat angles P-C4'-P energy: -25.325
tors. eta vs tors. theta energy: -39.996
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: 10
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -518.038007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.038007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.351637 (E_RNA)
where:
Base-Base interactions energy: -351.641
where: short stacking energy: -152.989
Base-Backbone interact. energy: -0.842
local terms energy: -165.868719
where:
bonds (distance) C4'-P energy: -31.366
bonds (distance) P-C4' energy: -31.886
flat angles C4'-P-C4' energy: -34.904
flat angles P-C4'-P energy: -22.090
tors. eta vs tors. theta energy: -45.623
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: 7
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -514.875395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.875395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.064579 (E_RNA)
where:
Base-Base interactions energy: -350.278
where: short stacking energy: -143.029
Base-Backbone interact. energy: 1.537
local terms energy: -166.323073
where:
bonds (distance) C4'-P energy: -33.839
bonds (distance) P-C4' energy: -29.518
flat angles C4'-P-C4' energy: -35.361
flat angles P-C4'-P energy: -25.371
tors. eta vs tors. theta energy: -42.235
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -518.627863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.627863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.924687 (E_RNA)
where:
Base-Base interactions energy: -357.671
where: short stacking energy: -151.466
Base-Backbone interact. energy: -0.694
local terms energy: -160.559792
where:
bonds (distance) C4'-P energy: -32.466
bonds (distance) P-C4' energy: -26.548
flat angles C4'-P-C4' energy: -34.873
flat angles P-C4'-P energy: -23.272
tors. eta vs tors. theta energy: -43.401
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: 5
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -489.012267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.012267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.350872 (E_RNA)
where:
Base-Base interactions energy: -340.816
where: short stacking energy: -128.096
Base-Backbone interact. energy: -0.388
local terms energy: -148.147250
where:
bonds (distance) C4'-P energy: -28.181
bonds (distance) P-C4' energy: -33.540
flat angles C4'-P-C4' energy: -30.766
flat angles P-C4'-P energy: -18.549
tors. eta vs tors. theta energy: -37.112
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: 7, replica: 2
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -493.889916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.889916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.205447 (E_RNA)
where:
Base-Base interactions energy: -338.681
where: short stacking energy: -136.886
Base-Backbone interact. energy: -0.866
local terms energy: -154.658715
where:
bonds (distance) C4'-P energy: -26.644
bonds (distance) P-C4' energy: -33.157
flat angles C4'-P-C4' energy: -33.081
flat angles P-C4'-P energy: -20.311
tors. eta vs tors. theta energy: -41.466
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -454.524624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.524624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.919643 (E_RNA)
where:
Base-Base interactions energy: -306.532
where: short stacking energy: -125.096
Base-Backbone interact. energy: -1.638
local terms energy: -146.750200
where:
bonds (distance) C4'-P energy: -30.864
bonds (distance) P-C4' energy: -29.235
flat angles C4'-P-C4' energy: -30.471
flat angles P-C4'-P energy: -21.584
tors. eta vs tors. theta energy: -34.596
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: 8
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -411.787975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.787975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.387348 (E_RNA)
where:
Base-Base interactions energy: -296.423
where: short stacking energy: -122.770
Base-Backbone interact. energy: -0.150
local terms energy: -121.814416
where:
bonds (distance) C4'-P energy: -32.836
bonds (distance) P-C4' energy: -31.469
flat angles C4'-P-C4' energy: -20.348
flat angles P-C4'-P energy: -10.023
tors. eta vs tors. theta energy: -27.139
Dist. restrs. and SS energy: 6.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -423.569400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.569400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.920954 (E_RNA)
where:
Base-Base interactions energy: -298.961
where: short stacking energy: -114.154
Base-Backbone interact. energy: -1.052
local terms energy: -126.908222
where:
bonds (distance) C4'-P energy: -24.622
bonds (distance) P-C4' energy: -27.100
flat angles C4'-P-C4' energy: -24.378
flat angles P-C4'-P energy: -22.778
tors. eta vs tors. theta energy: -28.031
Dist. restrs. and SS energy: 3.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -566.603812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.603812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.655170 (E_RNA)
where:
Base-Base interactions energy: -388.881
where: short stacking energy: -172.224
Base-Backbone interact. energy: 0.693
local terms energy: -179.466724
where:
bonds (distance) C4'-P energy: -35.253
bonds (distance) P-C4' energy: -33.347
flat angles C4'-P-C4' energy: -39.440
flat angles P-C4'-P energy: -25.718
tors. eta vs tors. theta energy: -45.709
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -552.417342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.417342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.806523 (E_RNA)
where:
Base-Base interactions energy: -379.188
where: short stacking energy: -156.888
Base-Backbone interact. energy: -0.384
local terms energy: -173.234080
where:
bonds (distance) C4'-P energy: -32.380
bonds (distance) P-C4' energy: -38.114
flat angles C4'-P-C4' energy: -32.235
flat angles P-C4'-P energy: -26.917
tors. eta vs tors. theta energy: -43.588
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -524.770802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.770802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.116143 (E_RNA)
where:
Base-Base interactions energy: -365.204
where: short stacking energy: -154.121
Base-Backbone interact. energy: -0.727
local terms energy: -159.184815
where:
bonds (distance) C4'-P energy: -34.670
bonds (distance) P-C4' energy: -32.619
flat angles C4'-P-C4' energy: -30.079
flat angles P-C4'-P energy: -17.704
tors. eta vs tors. theta energy: -44.112
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -513.363786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.363786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.562959 (E_RNA)
where:
Base-Base interactions energy: -364.860
where: short stacking energy: -140.161
Base-Backbone interact. energy: -0.237
local terms energy: -148.465213
where:
bonds (distance) C4'-P energy: -24.158
bonds (distance) P-C4' energy: -28.420
flat angles C4'-P-C4' energy: -29.958
flat angles P-C4'-P energy: -19.603
tors. eta vs tors. theta energy: -46.326
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -507.328239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.328239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.111700 (E_RNA)
where:
Base-Base interactions energy: -346.329
where: short stacking energy: -141.517
Base-Backbone interact. energy: 1.630
local terms energy: -163.412747
where:
bonds (distance) C4'-P energy: -31.893
bonds (distance) P-C4' energy: -35.464
flat angles C4'-P-C4' energy: -31.953
flat angles P-C4'-P energy: -21.863
tors. eta vs tors. theta energy: -42.240
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: 6, replica: 5
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -474.114508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.114508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.290797 (E_RNA)
where:
Base-Base interactions energy: -325.601
where: short stacking energy: -120.708
Base-Backbone interact. energy: 1.218
local terms energy: -149.908116
where:
bonds (distance) C4'-P energy: -24.451
bonds (distance) P-C4' energy: -35.515
flat angles C4'-P-C4' energy: -36.511
flat angles P-C4'-P energy: -18.523
tors. eta vs tors. theta energy: -34.908
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: 2
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -452.222091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.222091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.403169 (E_RNA)
where:
Base-Base interactions energy: -314.972
where: short stacking energy: -122.986
Base-Backbone interact. energy: -0.225
local terms energy: -137.206146
where:
bonds (distance) C4'-P energy: -26.842
bonds (distance) P-C4' energy: -27.560
flat angles C4'-P-C4' energy: -35.030
flat angles P-C4'-P energy: -21.624
tors. eta vs tors. theta energy: -26.150
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: 8, replica: 9
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -453.043955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.043955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.249906 (E_RNA)
where:
Base-Base interactions energy: -311.700
where: short stacking energy: -118.125
Base-Backbone interact. energy: -0.546
local terms energy: -143.003475
where:
bonds (distance) C4'-P energy: -26.045
bonds (distance) P-C4' energy: -29.745
flat angles C4'-P-C4' energy: -34.520
flat angles P-C4'-P energy: -12.165
tors. eta vs tors. theta energy: -40.529
Dist. restrs. and SS energy: 2.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -445.821403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.821403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.656132 (E_RNA)
where:
Base-Base interactions energy: -314.059
where: short stacking energy: -119.454
Base-Backbone interact. energy: -1.072
local terms energy: -131.524512
where:
bonds (distance) C4'-P energy: -28.193
bonds (distance) P-C4' energy: -34.217
flat angles C4'-P-C4' energy: -24.697
flat angles P-C4'-P energy: -17.626
tors. eta vs tors. theta energy: -26.791
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: 3
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -436.724693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.724693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.025858 (E_RNA)
where:
Base-Base interactions energy: -306.485
where: short stacking energy: -119.923
Base-Backbone interact. energy: -0.918
local terms energy: -129.623477
where:
bonds (distance) C4'-P energy: -24.633
bonds (distance) P-C4' energy: -27.516
flat angles C4'-P-C4' energy: -29.924
flat angles P-C4'-P energy: -20.242
tors. eta vs tors. theta energy: -27.309
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: 4
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -553.835262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.835262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.269542 (E_RNA)
where:
Base-Base interactions energy: -380.084
where: short stacking energy: -159.978
Base-Backbone interact. energy: -3.757
local terms energy: -170.428974
where:
bonds (distance) C4'-P energy: -35.795
bonds (distance) P-C4' energy: -28.013
flat angles C4'-P-C4' energy: -34.932
flat angles P-C4'-P energy: -24.774
tors. eta vs tors. theta energy: -46.914
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: 1
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -533.219018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.219018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.662201 (E_RNA)
where:
Base-Base interactions energy: -363.857
where: short stacking energy: -155.236
Base-Backbone interact. energy: -0.892
local terms energy: -168.912944
where:
bonds (distance) C4'-P energy: -28.087
bonds (distance) P-C4' energy: -37.859
flat angles C4'-P-C4' energy: -32.880
flat angles P-C4'-P energy: -27.500
tors. eta vs tors. theta energy: -42.586
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: 6
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -533.941797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.941797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.320689 (E_RNA)
where:
Base-Base interactions energy: -359.136
where: short stacking energy: -155.695
Base-Backbone interact. energy: -1.282
local terms energy: -173.902706
where:
bonds (distance) C4'-P energy: -30.464
bonds (distance) P-C4' energy: -34.615
flat angles C4'-P-C4' energy: -39.201
flat angles P-C4'-P energy: -23.241
tors. eta vs tors. theta energy: -46.382
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: 10
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -506.696838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.696838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.783361 (E_RNA)
where:
Base-Base interactions energy: -349.204
where: short stacking energy: -143.812
Base-Backbone interact. energy: -0.181
local terms energy: -157.398681
where:
bonds (distance) C4'-P energy: -25.263
bonds (distance) P-C4' energy: -32.956
flat angles C4'-P-C4' energy: -39.693
flat angles P-C4'-P energy: -21.087
tors. eta vs tors. theta energy: -38.400
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: 5, replica: 7
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -512.079757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.079757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.240396 (E_RNA)
where:
Base-Base interactions energy: -360.394
where: short stacking energy: -144.984
Base-Backbone interact. energy: -1.273
local terms energy: -150.573475
where:
bonds (distance) C4'-P energy: -28.233
bonds (distance) P-C4' energy: -37.616
flat angles C4'-P-C4' energy: -30.461
flat angles P-C4'-P energy: -18.645
tors. eta vs tors. theta energy: -35.619
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: 6, replica: 5
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -484.682159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.682159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.102198 (E_RNA)
where:
Base-Base interactions energy: -335.371
where: short stacking energy: -128.967
Base-Backbone interact. energy: -0.619
local terms energy: -149.111528
where:
bonds (distance) C4'-P energy: -29.897
bonds (distance) P-C4' energy: -33.325
flat angles C4'-P-C4' energy: -34.318
flat angles P-C4'-P energy: -15.165
tors. eta vs tors. theta energy: -36.407
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -481.687937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.687937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.129749 (E_RNA)
where:
Base-Base interactions energy: -330.054
where: short stacking energy: -141.868
Base-Backbone interact. energy: -1.232
local terms energy: -150.844583
where:
bonds (distance) C4'-P energy: -35.064
bonds (distance) P-C4' energy: -21.989
flat angles C4'-P-C4' energy: -32.182
flat angles P-C4'-P energy: -21.546
tors. eta vs tors. theta energy: -40.064
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: 150
Temperature: 1.250000
Total energy: -423.800082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.800082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.475944 (E_RNA)
where:
Base-Base interactions energy: -298.808
where: short stacking energy: -115.661
Base-Backbone interact. energy: -1.424
local terms energy: -126.243645
where:
bonds (distance) C4'-P energy: -22.212
bonds (distance) P-C4' energy: -26.592
flat angles C4'-P-C4' energy: -27.352
flat angles P-C4'-P energy: -18.366
tors. eta vs tors. theta energy: -31.721
Dist. restrs. and SS energy: 2.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -434.980493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.980493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.541402 (E_RNA)
where:
Base-Base interactions energy: -301.312
where: short stacking energy: -112.309
Base-Backbone interact. energy: -1.948
local terms energy: -132.281096
where:
bonds (distance) C4'-P energy: -23.729
bonds (distance) P-C4' energy: -28.610
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -18.104
tors. eta vs tors. theta energy: -31.134
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: 150
Temperature: 1.350000
Total energy: -434.975253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.975253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.300940 (E_RNA)
where:
Base-Base interactions energy: -302.748
where: short stacking energy: -116.600
Base-Backbone interact. energy: -1.389
local terms energy: -131.163549
where:
bonds (distance) C4'-P energy: -24.290
bonds (distance) P-C4' energy: -28.556
flat angles C4'-P-C4' energy: -27.086
flat angles P-C4'-P energy: -14.233
tors. eta vs tors. theta energy: -36.999
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -550.334516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.334516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.729433 (E_RNA)
where:
Base-Base interactions energy: -378.212
where: short stacking energy: -158.597
Base-Backbone interact. energy: -0.161
local terms energy: -172.357138
where:
bonds (distance) C4'-P energy: -31.317
bonds (distance) P-C4' energy: -30.652
flat angles C4'-P-C4' energy: -40.356
flat angles P-C4'-P energy: -23.577
tors. eta vs tors. theta energy: -46.456
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: 2, replica: 1
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -533.032010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.032010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.431136 (E_RNA)
where:
Base-Base interactions energy: -381.640
where: short stacking energy: -157.058
Base-Backbone interact. energy: -0.106
local terms energy: -152.685533
where:
bonds (distance) C4'-P energy: -27.649
bonds (distance) P-C4' energy: -28.788
flat angles C4'-P-C4' energy: -36.676
flat angles P-C4'-P energy: -19.113
tors. eta vs tors. theta energy: -40.459
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -529.804007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.804007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.508648 (E_RNA)
where:
Base-Base interactions energy: -372.177
where: short stacking energy: -159.495
Base-Backbone interact. energy: -1.074
local terms energy: -157.257461
where:
bonds (distance) C4'-P energy: -31.417
bonds (distance) P-C4' energy: -32.375
flat angles C4'-P-C4' energy: -28.854
flat angles P-C4'-P energy: -20.066
tors. eta vs tors. theta energy: -44.545
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -519.439693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.439693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.530086 (E_RNA)
where:
Base-Base interactions energy: -368.679
where: short stacking energy: -142.432
Base-Backbone interact. energy: -0.647
local terms energy: -151.204564
where:
bonds (distance) C4'-P energy: -30.043
bonds (distance) P-C4' energy: -31.063
flat angles C4'-P-C4' energy: -33.120
flat angles P-C4'-P energy: -17.352
tors. eta vs tors. theta energy: -39.627
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -509.083023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.083023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.317326 (E_RNA)
where:
Base-Base interactions energy: -356.304
where: short stacking energy: -142.960
Base-Backbone interact. energy: 0.106
local terms energy: -153.119683
where:
bonds (distance) C4'-P energy: -27.290
bonds (distance) P-C4' energy: -32.351
flat angles C4'-P-C4' energy: -31.816
flat angles P-C4'-P energy: -22.035
tors. eta vs tors. theta energy: -39.629
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: 6, replica: 2
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -486.637749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.637749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.304261 (E_RNA)
where:
Base-Base interactions energy: -346.303
where: short stacking energy: -148.076
Base-Backbone interact. energy: 4.768
local terms energy: -145.768907
where:
bonds (distance) C4'-P energy: -34.504
bonds (distance) P-C4' energy: -20.472
flat angles C4'-P-C4' energy: -38.189
flat angles P-C4'-P energy: -13.357
tors. eta vs tors. theta energy: -39.247
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -478.238100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.238100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.936264 (E_RNA)
where:
Base-Base interactions energy: -318.948
where: short stacking energy: -130.392
Base-Backbone interact. energy: -1.778
local terms energy: -158.210360
where:
bonds (distance) C4'-P energy: -32.848
bonds (distance) P-C4' energy: -37.850
flat angles C4'-P-C4' energy: -36.538
flat angles P-C4'-P energy: -12.976
tors. eta vs tors. theta energy: -37.999
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -464.102357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.102357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.534815 (E_RNA)
where:
Base-Base interactions energy: -316.738
where: short stacking energy: -121.150
Base-Backbone interact. energy: 0.415
local terms energy: -148.211384
where:
bonds (distance) C4'-P energy: -29.358
bonds (distance) P-C4' energy: -33.312
flat angles C4'-P-C4' energy: -29.812
flat angles P-C4'-P energy: -21.289
tors. eta vs tors. theta energy: -34.440
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: 3
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -425.298923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.298923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.151198 (E_RNA)
where:
Base-Base interactions energy: -305.741
where: short stacking energy: -110.199
Base-Backbone interact. energy: -1.981
local terms energy: -118.429009
where:
bonds (distance) C4'-P energy: -28.508
bonds (distance) P-C4' energy: -18.767
flat angles C4'-P-C4' energy: -31.140
flat angles P-C4'-P energy: -15.850
tors. eta vs tors. theta energy: -24.164
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: 10, replica: 8
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -414.786236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.786236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.109488 (E_RNA)
where:
Base-Base interactions energy: -282.965
where: short stacking energy: -100.411
Base-Backbone interact. energy: -0.728
local terms energy: -131.416342
where:
bonds (distance) C4'-P energy: -21.136
bonds (distance) P-C4' energy: -42.105
flat angles C4'-P-C4' energy: -26.536
flat angles P-C4'-P energy: -21.210
tors. eta vs tors. theta energy: -20.430
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: 1, replica: 1
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -566.214290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.214290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.422727 (E_RNA)
where:
Base-Base interactions energy: -390.914
where: short stacking energy: -155.447
Base-Backbone interact. energy: 1.047
local terms energy: -176.555596
where:
bonds (distance) C4'-P energy: -31.249
bonds (distance) P-C4' energy: -37.762
flat angles C4'-P-C4' energy: -36.708
flat angles P-C4'-P energy: -25.916
tors. eta vs tors. theta energy: -44.921
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -533.863040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.863040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.274515 (E_RNA)
where:
Base-Base interactions energy: -361.442
where: short stacking energy: -147.950
Base-Backbone interact. energy: -0.235
local terms energy: -172.597926
where:
bonds (distance) C4'-P energy: -31.585
bonds (distance) P-C4' energy: -35.146
flat angles C4'-P-C4' energy: -35.777
flat angles P-C4'-P energy: -30.275
tors. eta vs tors. theta energy: -39.815
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: 6
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -524.952139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.952139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.657184 (E_RNA)
where:
Base-Base interactions energy: -357.161
where: short stacking energy: -148.398
Base-Backbone interact. energy: -4.170
local terms energy: -164.325949
where:
bonds (distance) C4'-P energy: -31.833
bonds (distance) P-C4' energy: -34.974
flat angles C4'-P-C4' energy: -35.737
flat angles P-C4'-P energy: -22.794
tors. eta vs tors. theta energy: -38.988
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -520.123927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.123927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.441463 (E_RNA)
where:
Base-Base interactions energy: -367.588
where: short stacking energy: -147.469
Base-Backbone interact. energy: -0.286
local terms energy: -152.567693
where:
bonds (distance) C4'-P energy: -31.011
bonds (distance) P-C4' energy: -29.004
flat angles C4'-P-C4' energy: -35.813
flat angles P-C4'-P energy: -17.132
tors. eta vs tors. theta energy: -39.609
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -493.147744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.147744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.696061 (E_RNA)
where:
Base-Base interactions energy: -346.861
where: short stacking energy: -139.300
Base-Backbone interact. energy: -0.829
local terms energy: -146.006289
where:
bonds (distance) C4'-P energy: -20.935
bonds (distance) P-C4' energy: -26.516
flat angles C4'-P-C4' energy: -33.487
flat angles P-C4'-P energy: -21.727
tors. eta vs tors. theta energy: -43.341
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: 152
Temperature: 1.150000
Total energy: -506.421433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.421433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.912708 (E_RNA)
where:
Base-Base interactions energy: -342.733
where: short stacking energy: -143.471
Base-Backbone interact. energy: -1.753
local terms energy: -162.426759
where:
bonds (distance) C4'-P energy: -33.457
bonds (distance) P-C4' energy: -34.935
flat angles C4'-P-C4' energy: -34.545
flat angles P-C4'-P energy: -17.424
tors. eta vs tors. theta energy: -42.066
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -453.507561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.507561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.608879 (E_RNA)
where:
Base-Base interactions energy: -316.539
where: short stacking energy: -132.683
Base-Backbone interact. energy: -0.366
local terms energy: -137.703660
where:
bonds (distance) C4'-P energy: -21.697
bonds (distance) P-C4' energy: -37.617
flat angles C4'-P-C4' energy: -29.314
flat angles P-C4'-P energy: -16.853
tors. eta vs tors. theta energy: -32.222
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: 8, replica: 5
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -452.680146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.680146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.052639 (E_RNA)
where:
Base-Base interactions energy: -314.036
where: short stacking energy: -133.450
Base-Backbone interact. energy: -0.658
local terms energy: -138.358183
where:
bonds (distance) C4'-P energy: -26.913
bonds (distance) P-C4' energy: -30.219
flat angles C4'-P-C4' energy: -31.768
flat angles P-C4'-P energy: -11.906
tors. eta vs tors. theta energy: -37.552
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: 9, replica: 8
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -443.588994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.588994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.068230 (E_RNA)
where:
Base-Base interactions energy: -301.446
where: short stacking energy: -118.659
Base-Backbone interact. energy: 0.244
local terms energy: -142.865492
where:
bonds (distance) C4'-P energy: -35.765
bonds (distance) P-C4' energy: -18.887
flat angles C4'-P-C4' energy: -29.253
flat angles P-C4'-P energy: -26.969
tors. eta vs tors. theta energy: -31.992
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: 10, replica: 3
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -409.192348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.192348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.504367 (E_RNA)
where:
Base-Base interactions energy: -286.672
where: short stacking energy: -107.521
Base-Backbone interact. energy: -1.192
local terms energy: -121.640110
where:
bonds (distance) C4'-P energy: -25.237
bonds (distance) P-C4' energy: -29.379
flat angles C4'-P-C4' energy: -34.628
flat angles P-C4'-P energy: -9.891
tors. eta vs tors. theta energy: -22.504
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -554.121178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.121178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.525586 (E_RNA)
where:
Base-Base interactions energy: -388.784
where: short stacking energy: -148.063
Base-Backbone interact. energy: 0.163
local terms energy: -165.904737
where:
bonds (distance) C4'-P energy: -32.207
bonds (distance) P-C4' energy: -32.810
flat angles C4'-P-C4' energy: -36.888
flat angles P-C4'-P energy: -19.319
tors. eta vs tors. theta energy: -44.681
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -536.525588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.525588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.865528 (E_RNA)
where:
Base-Base interactions energy: -364.321
where: short stacking energy: -151.979
Base-Backbone interact. energy: -1.550
local terms energy: -170.994433
where:
bonds (distance) C4'-P energy: -33.934
bonds (distance) P-C4' energy: -31.355
flat angles C4'-P-C4' energy: -37.571
flat angles P-C4'-P energy: -23.624
tors. eta vs tors. theta energy: -44.510
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: 3, replica: 6
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -526.393067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.393067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.679219 (E_RNA)
where:
Base-Base interactions energy: -361.327
where: short stacking energy: -148.808
Base-Backbone interact. energy: -1.648
local terms energy: -163.704694
where:
bonds (distance) C4'-P energy: -28.258
bonds (distance) P-C4' energy: -35.423
flat angles C4'-P-C4' energy: -31.841
flat angles P-C4'-P energy: -20.934
tors. eta vs tors. theta energy: -47.248
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: 4, replica: 2
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -530.779287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.779287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.159426 (E_RNA)
where:
Base-Base interactions energy: -361.543
where: short stacking energy: -140.749
Base-Backbone interact. energy: -0.764
local terms energy: -168.852439
where:
bonds (distance) C4'-P energy: -35.796
bonds (distance) P-C4' energy: -34.450
flat angles C4'-P-C4' energy: -33.028
flat angles P-C4'-P energy: -22.663
tors. eta vs tors. theta energy: -42.916
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: 7
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -520.290309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.290309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.637242 (E_RNA)
where:
Base-Base interactions energy: -362.477
where: short stacking energy: -148.370
Base-Backbone interact. energy: -0.925
local terms energy: -157.234967
where:
bonds (distance) C4'-P energy: -29.188
bonds (distance) P-C4' energy: -36.323
flat angles C4'-P-C4' energy: -34.272
flat angles P-C4'-P energy: -13.581
tors. eta vs tors. theta energy: -43.871
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: 10
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -482.634062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.634062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.281355 (E_RNA)
where:
Base-Base interactions energy: -327.552
where: short stacking energy: -146.442
Base-Backbone interact. energy: -1.188
local terms energy: -154.542106
where:
bonds (distance) C4'-P energy: -31.068
bonds (distance) P-C4' energy: -30.242
flat angles C4'-P-C4' energy: -30.161
flat angles P-C4'-P energy: -23.170
tors. eta vs tors. theta energy: -39.901
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: 7, replica: 9
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -440.276304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.276304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.777226 (E_RNA)
where:
Base-Base interactions energy: -306.164
where: short stacking energy: -117.158
Base-Backbone interact. energy: 1.291
local terms energy: -136.903514
where:
bonds (distance) C4'-P energy: -23.396
bonds (distance) P-C4' energy: -26.616
flat angles C4'-P-C4' energy: -33.323
flat angles P-C4'-P energy: -26.149
tors. eta vs tors. theta energy: -27.420
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -470.294974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.294974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.663033 (E_RNA)
where:
Base-Base interactions energy: -327.700
where: short stacking energy: -134.144
Base-Backbone interact. energy: 1.395
local terms energy: -144.357323
where:
bonds (distance) C4'-P energy: -34.615
bonds (distance) P-C4' energy: -30.529
flat angles C4'-P-C4' energy: -25.857
flat angles P-C4'-P energy: -18.818
tors. eta vs tors. theta energy: -34.537
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -430.952485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.952485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.869256 (E_RNA)
where:
Base-Base interactions energy: -316.891
where: short stacking energy: -118.988
Base-Backbone interact. energy: 0.292
local terms energy: -115.270204
where:
bonds (distance) C4'-P energy: -27.720
bonds (distance) P-C4' energy: -26.974
flat angles C4'-P-C4' energy: -14.894
flat angles P-C4'-P energy: -15.624
tors. eta vs tors. theta energy: -30.058
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: 10, replica: 3
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -407.667261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.667261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.525000 (E_RNA)
where:
Base-Base interactions energy: -286.814
where: short stacking energy: -101.872
Base-Backbone interact. energy: 0.876
local terms energy: -123.587003
where:
bonds (distance) C4'-P energy: -32.475
bonds (distance) P-C4' energy: -27.981
flat angles C4'-P-C4' energy: -30.215
flat angles P-C4'-P energy: -6.494
tors. eta vs tors. theta energy: -26.422
Dist. restrs. and SS energy: 1.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -563.601486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.601486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.029427 (E_RNA)
where:
Base-Base interactions energy: -395.227
where: short stacking energy: -148.855
Base-Backbone interact. energy: -0.661
local terms energy: -169.141313
where:
bonds (distance) C4'-P energy: -38.955
bonds (distance) P-C4' energy: -33.507
flat angles C4'-P-C4' energy: -34.706
flat angles P-C4'-P energy: -20.882
tors. eta vs tors. theta energy: -41.092
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -533.450469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.450469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.896041 (E_RNA)
where:
Base-Base interactions energy: -371.464
where: short stacking energy: -144.875
Base-Backbone interact. energy: -0.401
local terms energy: -162.030426
where:
bonds (distance) C4'-P energy: -32.032
bonds (distance) P-C4' energy: -31.712
flat angles C4'-P-C4' energy: -36.033
flat angles P-C4'-P energy: -20.292
tors. eta vs tors. theta energy: -41.962
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: 2
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -534.353461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.353461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.763239 (E_RNA)
where:
Base-Base interactions energy: -370.696
where: short stacking energy: -145.175
Base-Backbone interact. energy: -1.050
local terms energy: -163.017039
where:
bonds (distance) C4'-P energy: -30.804
bonds (distance) P-C4' energy: -30.630
flat angles C4'-P-C4' energy: -35.991
flat angles P-C4'-P energy: -20.680
tors. eta vs tors. theta energy: -44.912
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: 6
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -529.285361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.285361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.066667 (E_RNA)
where:
Base-Base interactions energy: -362.850
where: short stacking energy: -158.820
Base-Backbone interact. energy: -0.800
local terms energy: -166.416268
where:
bonds (distance) C4'-P energy: -33.832
bonds (distance) P-C4' energy: -30.861
flat angles C4'-P-C4' energy: -33.956
flat angles P-C4'-P energy: -23.573
tors. eta vs tors. theta energy: -44.194
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: 5, replica: 10
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -502.362845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.362845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.832703 (E_RNA)
where:
Base-Base interactions energy: -348.417
where: short stacking energy: -132.148
Base-Backbone interact. energy: -2.268
local terms energy: -152.147758
where:
bonds (distance) C4'-P energy: -22.649
bonds (distance) P-C4' energy: -36.912
flat angles C4'-P-C4' energy: -32.136
flat angles P-C4'-P energy: -22.660
tors. eta vs tors. theta energy: -37.791
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -491.614318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.614318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.316804 (E_RNA)
where:
Base-Base interactions energy: -333.667
where: short stacking energy: -130.098
Base-Backbone interact. energy: -1.159
local terms energy: -157.491152
where:
bonds (distance) C4'-P energy: -28.998
bonds (distance) P-C4' energy: -31.369
flat angles C4'-P-C4' energy: -37.475
flat angles P-C4'-P energy: -21.477
tors. eta vs tors. theta energy: -38.172
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -465.386677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.386677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.606968 (E_RNA)
where:
Base-Base interactions energy: -325.708
where: short stacking energy: -121.515
Base-Backbone interact. energy: -0.993
local terms energy: -138.906054
where:
bonds (distance) C4'-P energy: -25.111
bonds (distance) P-C4' energy: -30.898
flat angles C4'-P-C4' energy: -36.108
flat angles P-C4'-P energy: -20.591
tors. eta vs tors. theta energy: -26.198
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: 8, replica: 9
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -454.531109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.531109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.758122 (E_RNA)
where:
Base-Base interactions energy: -324.277
where: short stacking energy: -137.475
Base-Backbone interact. energy: -0.208
local terms energy: -131.273497
where:
bonds (distance) C4'-P energy: -25.950
bonds (distance) P-C4' energy: -27.460
flat angles C4'-P-C4' energy: -35.769
flat angles P-C4'-P energy: -6.567
tors. eta vs tors. theta energy: -35.528
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -415.851403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.851403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.547196 (E_RNA)
where:
Base-Base interactions energy: -278.141
where: short stacking energy: -118.806
Base-Backbone interact. energy: -0.583
local terms energy: -138.823179
where:
bonds (distance) C4'-P energy: -28.472
bonds (distance) P-C4' energy: -27.645
flat angles C4'-P-C4' energy: -32.175
flat angles P-C4'-P energy: -18.284
tors. eta vs tors. theta energy: -32.248
Dist. restrs. and SS energy: 1.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -410.032191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.032191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.672268 (E_RNA)
where:
Base-Base interactions energy: -296.041
where: short stacking energy: -104.190
Base-Backbone interact. energy: 0.391
local terms energy: -115.022258
where:
bonds (distance) C4'-P energy: -31.643
bonds (distance) P-C4' energy: -22.543
flat angles C4'-P-C4' energy: -19.593
flat angles P-C4'-P energy: -15.244
tors. eta vs tors. theta energy: -25.999
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: 1, replica: 1
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -556.353712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.353712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.603207 (E_RNA)
where:
Base-Base interactions energy: -390.062
where: short stacking energy: -154.026
Base-Backbone interact. energy: 1.621
local terms energy: -169.161791
where:
bonds (distance) C4'-P energy: -35.004
bonds (distance) P-C4' energy: -33.135
flat angles C4'-P-C4' energy: -40.383
flat angles P-C4'-P energy: -15.738
tors. eta vs tors. theta energy: -44.902
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -540.580222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.580222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.987722 (E_RNA)
where:
Base-Base interactions energy: -378.223
where: short stacking energy: -152.686
Base-Backbone interact. energy: -0.994
local terms energy: -161.770222
where:
bonds (distance) C4'-P energy: -30.097
bonds (distance) P-C4' energy: -33.000
flat angles C4'-P-C4' energy: -38.034
flat angles P-C4'-P energy: -15.797
tors. eta vs tors. theta energy: -44.843
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: 155
Temperature: 1.000000
Total energy: -544.217704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.217704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.458246 (E_RNA)
where:
Base-Base interactions energy: -366.830
where: short stacking energy: -150.949
Base-Backbone interact. energy: -1.236
local terms energy: -176.392578
where:
bonds (distance) C4'-P energy: -36.552
bonds (distance) P-C4' energy: -30.738
flat angles C4'-P-C4' energy: -38.204
flat angles P-C4'-P energy: -26.083
tors. eta vs tors. theta energy: -44.816
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: 6
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -518.944792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.944792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.459867 (E_RNA)
where:
Base-Base interactions energy: -353.849
where: short stacking energy: -136.111
Base-Backbone interact. energy: -2.476
local terms energy: -163.135048
where:
bonds (distance) C4'-P energy: -32.885
bonds (distance) P-C4' energy: -28.972
flat angles C4'-P-C4' energy: -38.198
flat angles P-C4'-P energy: -23.091
tors. eta vs tors. theta energy: -39.989
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -494.731556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.731556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.292882 (E_RNA)
where:
Base-Base interactions energy: -340.577
where: short stacking energy: -145.121
Base-Backbone interact. energy: -0.243
local terms energy: -154.473010
where:
bonds (distance) C4'-P energy: -23.475
bonds (distance) P-C4' energy: -32.398
flat angles C4'-P-C4' energy: -32.635
flat angles P-C4'-P energy: -24.636
tors. eta vs tors. theta energy: -41.328
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -497.162956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.162956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.893202 (E_RNA)
where:
Base-Base interactions energy: -339.538
where: short stacking energy: -125.173
Base-Backbone interact. energy: -1.717
local terms energy: -156.638502
where:
bonds (distance) C4'-P energy: -34.320
bonds (distance) P-C4' energy: -36.978
flat angles C4'-P-C4' energy: -29.267
flat angles P-C4'-P energy: -20.913
tors. eta vs tors. theta energy: -35.160
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -467.486334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.486334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.280485 (E_RNA)
where:
Base-Base interactions energy: -320.129
where: short stacking energy: -130.554
Base-Backbone interact. energy: -0.719
local terms energy: -147.432658
where:
bonds (distance) C4'-P energy: -30.463
bonds (distance) P-C4' energy: -25.933
flat angles C4'-P-C4' energy: -32.883
flat angles P-C4'-P energy: -20.177
tors. eta vs tors. theta energy: -37.977
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: 8, replica: 9
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -454.973233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.973233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.298870 (E_RNA)
where:
Base-Base interactions energy: -304.323
where: short stacking energy: -120.491
Base-Backbone interact. energy: -1.342
local terms energy: -150.633906
where:
bonds (distance) C4'-P energy: -34.654
bonds (distance) P-C4' energy: -28.232
flat angles C4'-P-C4' energy: -33.999
flat angles P-C4'-P energy: -17.973
tors. eta vs tors. theta energy: -35.776
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -368.920325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.920325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.173760 (E_RNA)
where:
Base-Base interactions energy: -245.920
where: short stacking energy: -101.272
Base-Backbone interact. energy: 0.406
local terms energy: -129.660086
where:
bonds (distance) C4'-P energy: -28.978
bonds (distance) P-C4' energy: -28.885
flat angles C4'-P-C4' energy: -27.706
flat angles P-C4'-P energy: -18.931
tors. eta vs tors. theta energy: -25.161
Dist. restrs. and SS energy: 6.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -438.330967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.330967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.102404 (E_RNA)
where:
Base-Base interactions energy: -300.243
where: short stacking energy: -119.166
Base-Backbone interact. energy: -0.530
local terms energy: -138.330204
where:
bonds (distance) C4'-P energy: -32.836
bonds (distance) P-C4' energy: -28.905
flat angles C4'-P-C4' energy: -24.592
flat angles P-C4'-P energy: -18.860
tors. eta vs tors. theta energy: -33.137
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: 1, replica: 1
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -542.084684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.084684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.569789 (E_RNA)
where:
Base-Base interactions energy: -371.604
where: short stacking energy: -136.759
Base-Backbone interact. energy: 0.031
local terms energy: -171.996592
where:
bonds (distance) C4'-P energy: -35.017
bonds (distance) P-C4' energy: -33.198
flat angles C4'-P-C4' energy: -37.318
flat angles P-C4'-P energy: -26.762
tors. eta vs tors. theta energy: -39.702
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: 2, replica: 4
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -538.699373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.699373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.422271 (E_RNA)
where:
Base-Base interactions energy: -364.572
where: short stacking energy: -148.321
Base-Backbone interact. energy: -0.726
local terms energy: -174.123621
where:
bonds (distance) C4'-P energy: -30.161
bonds (distance) P-C4' energy: -32.696
flat angles C4'-P-C4' energy: -40.587
flat angles P-C4'-P energy: -27.527
tors. eta vs tors. theta energy: -43.154
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: 3, replica: 6
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -523.013189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.013189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.322874 (E_RNA)
where:
Base-Base interactions energy: -353.468
where: short stacking energy: -136.190
Base-Backbone interact. energy: 1.313
local terms energy: -171.167263
where:
bonds (distance) C4'-P energy: -35.714
bonds (distance) P-C4' energy: -32.379
flat angles C4'-P-C4' energy: -37.894
flat angles P-C4'-P energy: -23.286
tors. eta vs tors. theta energy: -41.894
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: 2
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -516.493122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.493122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.281086 (E_RNA)
where:
Base-Base interactions energy: -357.387
where: short stacking energy: -149.818
Base-Backbone interact. energy: -0.545
local terms energy: -159.349059
where:
bonds (distance) C4'-P energy: -29.883
bonds (distance) P-C4' energy: -31.854
flat angles C4'-P-C4' energy: -36.574
flat angles P-C4'-P energy: -21.320
tors. eta vs tors. theta energy: -39.718
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -505.533817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.533817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.195432 (E_RNA)
where:
Base-Base interactions energy: -355.895
where: short stacking energy: -130.559
Base-Backbone interact. energy: -0.786
local terms energy: -149.514084
where:
bonds (distance) C4'-P energy: -34.637
bonds (distance) P-C4' energy: -26.541
flat angles C4'-P-C4' energy: -27.446
flat angles P-C4'-P energy: -20.335
tors. eta vs tors. theta energy: -40.555
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: 10
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -484.949470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.949470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.576841 (E_RNA)
where:
Base-Base interactions energy: -334.693
where: short stacking energy: -128.974
Base-Backbone interact. energy: 0.546
local terms energy: -151.429162
where:
bonds (distance) C4'-P energy: -25.937
bonds (distance) P-C4' energy: -31.190
flat angles C4'-P-C4' energy: -31.256
flat angles P-C4'-P energy: -26.545
tors. eta vs tors. theta energy: -36.501
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: 5
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -494.207937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.207937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.156032 (E_RNA)
where:
Base-Base interactions energy: -345.434
where: short stacking energy: -133.793
Base-Backbone interact. energy: 0.750
local terms energy: -150.471285
where:
bonds (distance) C4'-P energy: -27.862
bonds (distance) P-C4' energy: -25.334
flat angles C4'-P-C4' energy: -33.732
flat angles P-C4'-P energy: -23.973
tors. eta vs tors. theta energy: -39.570
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -472.510355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.510355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.437398 (E_RNA)
where:
Base-Base interactions energy: -321.346
where: short stacking energy: -127.368
Base-Backbone interact. energy: -0.363
local terms energy: -151.728084
where:
bonds (distance) C4'-P energy: -28.759
bonds (distance) P-C4' energy: -31.963
flat angles C4'-P-C4' energy: -36.182
flat angles P-C4'-P energy: -20.621
tors. eta vs tors. theta energy: -34.203
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -428.566423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.566423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.102725 (E_RNA)
where:
Base-Base interactions energy: -300.752
where: short stacking energy: -114.849
Base-Backbone interact. energy: 5.188
local terms energy: -133.538529
where:
bonds (distance) C4'-P energy: -27.044
bonds (distance) P-C4' energy: -30.287
flat angles C4'-P-C4' energy: -27.684
flat angles P-C4'-P energy: -18.215
tors. eta vs tors. theta energy: -30.309
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: 3
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -360.613343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.613343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.339104 (E_RNA)
where:
Base-Base interactions energy: -248.192
where: short stacking energy: -93.699
Base-Backbone interact. energy: -2.017
local terms energy: -114.130355
where:
bonds (distance) C4'-P energy: -16.333
bonds (distance) P-C4' energy: -32.085
flat angles C4'-P-C4' energy: -29.200
flat angles P-C4'-P energy: -10.928
tors. eta vs tors. theta energy: -25.584
Dist. restrs. and SS energy: 3.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -549.169356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.169356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.597789 (E_RNA)
where:
Base-Base interactions energy: -380.824
where: short stacking energy: -152.828
Base-Backbone interact. energy: -1.371
local terms energy: -167.402538
where:
bonds (distance) C4'-P energy: -27.342
bonds (distance) P-C4' energy: -39.959
flat angles C4'-P-C4' energy: -36.027
flat angles P-C4'-P energy: -19.697
tors. eta vs tors. theta energy: -44.378
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -548.001993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.001993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.385988 (E_RNA)
where:
Base-Base interactions energy: -379.018
where: short stacking energy: -150.001
Base-Backbone interact. energy: 0.456
local terms energy: -169.824460
where:
bonds (distance) C4'-P energy: -32.005
bonds (distance) P-C4' energy: -34.664
flat angles C4'-P-C4' energy: -33.499
flat angles P-C4'-P energy: -25.287
tors. eta vs tors. theta energy: -44.370
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -516.853726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.853726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.931084 (E_RNA)
where:
Base-Base interactions energy: -349.237
where: short stacking energy: -139.256
Base-Backbone interact. energy: -2.321
local terms energy: -166.373339
where:
bonds (distance) C4'-P energy: -34.004
bonds (distance) P-C4' energy: -34.820
flat angles C4'-P-C4' energy: -29.037
flat angles P-C4'-P energy: -27.345
tors. eta vs tors. theta energy: -41.168
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: 4, replica: 2
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -515.702181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.702181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.008685 (E_RNA)
where:
Base-Base interactions energy: -351.122
where: short stacking energy: -135.611
Base-Backbone interact. energy: -0.242
local terms energy: -164.644992
where:
bonds (distance) C4'-P energy: -31.818
bonds (distance) P-C4' energy: -29.103
flat angles C4'-P-C4' energy: -35.496
flat angles P-C4'-P energy: -26.753
tors. eta vs tors. theta energy: -41.475
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: 7
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -510.437953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.437953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.751196 (E_RNA)
where:
Base-Base interactions energy: -347.801
where: short stacking energy: -145.274
Base-Backbone interact. energy: -0.814
local terms energy: -162.135522
where:
bonds (distance) C4'-P energy: -30.871
bonds (distance) P-C4' energy: -30.946
flat angles C4'-P-C4' energy: -39.696
flat angles P-C4'-P energy: -20.108
tors. eta vs tors. theta energy: -40.515
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: 5
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -488.934103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.934103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.973908 (E_RNA)
where:
Base-Base interactions energy: -330.238
where: short stacking energy: -132.098
Base-Backbone interact. energy: -0.757
local terms energy: -158.978399
where:
bonds (distance) C4'-P energy: -28.140
bonds (distance) P-C4' energy: -32.079
flat angles C4'-P-C4' energy: -35.169
flat angles P-C4'-P energy: -22.660
tors. eta vs tors. theta energy: -40.930
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -482.699484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.699484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.399136 (E_RNA)
where:
Base-Base interactions energy: -327.921
where: short stacking energy: -139.508
Base-Backbone interact. energy: -0.879
local terms energy: -154.598750
where:
bonds (distance) C4'-P energy: -24.006
bonds (distance) P-C4' energy: -30.016
flat angles C4'-P-C4' energy: -33.651
flat angles P-C4'-P energy: -23.376
tors. eta vs tors. theta energy: -43.550
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: 9
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -446.972971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.972971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.957946 (E_RNA)
where:
Base-Base interactions energy: -299.407
where: short stacking energy: -120.645
Base-Backbone interact. energy: -1.186
local terms energy: -147.364924
where:
bonds (distance) C4'-P energy: -31.835
bonds (distance) P-C4' energy: -38.879
flat angles C4'-P-C4' energy: -33.758
flat angles P-C4'-P energy: -11.407
tors. eta vs tors. theta energy: -31.486
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -450.181468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.181468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.570135 (E_RNA)
where:
Base-Base interactions energy: -306.407
where: short stacking energy: -116.204
Base-Backbone interact. energy: -0.589
local terms energy: -143.574835
where:
bonds (distance) C4'-P energy: -29.258
bonds (distance) P-C4' energy: -27.098
flat angles C4'-P-C4' energy: -28.976
flat angles P-C4'-P energy: -24.141
tors. eta vs tors. theta energy: -34.101
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: 3
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -363.351815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.351815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.157223 (E_RNA)
where:
Base-Base interactions energy: -245.912
where: short stacking energy: -88.025
Base-Backbone interact. energy: -1.665
local terms energy: -119.580644
where:
bonds (distance) C4'-P energy: -23.725
bonds (distance) P-C4' energy: -24.851
flat angles C4'-P-C4' energy: -29.426
flat angles P-C4'-P energy: -21.182
tors. eta vs tors. theta energy: -20.396
Dist. restrs. and SS energy: 3.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -542.355262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.355262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.873461 (E_RNA)
where:
Base-Base interactions energy: -377.156
where: short stacking energy: -153.452
Base-Backbone interact. energy: -1.174
local terms energy: -164.543831
where:
bonds (distance) C4'-P energy: -26.561
bonds (distance) P-C4' energy: -34.290
flat angles C4'-P-C4' energy: -36.475
flat angles P-C4'-P energy: -24.531
tors. eta vs tors. theta energy: -42.687
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: 158
Temperature: 0.950000
Total energy: -543.586840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.586840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.033979 (E_RNA)
where:
Base-Base interactions energy: -380.250
where: short stacking energy: -152.855
Base-Backbone interact. energy: -0.054
local terms energy: -163.730260
where:
bonds (distance) C4'-P energy: -27.776
bonds (distance) P-C4' energy: -32.131
flat angles C4'-P-C4' energy: -30.824
flat angles P-C4'-P energy: -25.222
tors. eta vs tors. theta energy: -47.777
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: 3, replica: 2
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -530.781702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.781702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.863006 (E_RNA)
where:
Base-Base interactions energy: -365.555
where: short stacking energy: -137.965
Base-Backbone interact. energy: -0.257
local terms energy: -165.050662
where:
bonds (distance) C4'-P energy: -28.874
bonds (distance) P-C4' energy: -33.619
flat angles C4'-P-C4' energy: -36.983
flat angles P-C4'-P energy: -21.222
tors. eta vs tors. theta energy: -44.352
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -520.680624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.680624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.134269 (E_RNA)
where:
Base-Base interactions energy: -364.608
where: short stacking energy: -153.259
Base-Backbone interact. energy: -0.481
local terms energy: -159.046164
where:
bonds (distance) C4'-P energy: -32.333
bonds (distance) P-C4' energy: -30.420
flat angles C4'-P-C4' energy: -34.082
flat angles P-C4'-P energy: -19.695
tors. eta vs tors. theta energy: -42.515
Dist. restrs. and SS energy: 3.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -507.238695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.238695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.173905 (E_RNA)
where:
Base-Base interactions energy: -354.483
where: short stacking energy: -144.131
Base-Backbone interact. energy: -0.046
local terms energy: -153.644793
where:
bonds (distance) C4'-P energy: -35.729
bonds (distance) P-C4' energy: -23.265
flat angles C4'-P-C4' energy: -33.530
flat angles P-C4'-P energy: -25.537
tors. eta vs tors. theta energy: -35.584
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -483.336329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.336329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.065902 (E_RNA)
where:
Base-Base interactions energy: -332.841
where: short stacking energy: -141.458
Base-Backbone interact. energy: -1.512
local terms energy: -149.712912
where:
bonds (distance) C4'-P energy: -30.883
bonds (distance) P-C4' energy: -31.455
flat angles C4'-P-C4' energy: -35.623
flat angles P-C4'-P energy: -9.616
tors. eta vs tors. theta energy: -42.137
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -479.122402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.122402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.525595 (E_RNA)
where:
Base-Base interactions energy: -335.749
where: short stacking energy: -122.633
Base-Backbone interact. energy: 2.179
local terms energy: -145.955622
where:
bonds (distance) C4'-P energy: -29.771
bonds (distance) P-C4' energy: -28.931
flat angles C4'-P-C4' energy: -32.795
flat angles P-C4'-P energy: -16.234
tors. eta vs tors. theta energy: -38.225
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -456.553520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.553520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.059350 (E_RNA)
where:
Base-Base interactions energy: -317.278
where: short stacking energy: -129.987
Base-Backbone interact. energy: 5.395
local terms energy: -145.176030
where:
bonds (distance) C4'-P energy: -26.930
bonds (distance) P-C4' energy: -34.694
flat angles C4'-P-C4' energy: -26.877
flat angles P-C4'-P energy: -19.061
tors. eta vs tors. theta energy: -37.614
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: 9, replica: 8
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -448.123217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.123217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.530764 (E_RNA)
where:
Base-Base interactions energy: -310.151
where: short stacking energy: -120.264
Base-Backbone interact. energy: -0.847
local terms energy: -142.532484
where:
bonds (distance) C4'-P energy: -25.367
bonds (distance) P-C4' energy: -31.821
flat angles C4'-P-C4' energy: -30.447
flat angles P-C4'-P energy: -17.023
tors. eta vs tors. theta energy: -37.874
Dist. restrs. and SS energy: 5.408 (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: 3
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -355.363930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.363930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.467444 (E_RNA)
where:
Base-Base interactions energy: -253.061
where: short stacking energy: -107.334
Base-Backbone interact. energy: -0.484
local terms energy: -107.923175
where:
bonds (distance) C4'-P energy: -13.396
bonds (distance) P-C4' energy: -27.676
flat angles C4'-P-C4' energy: -26.995
flat angles P-C4'-P energy: -17.028
tors. eta vs tors. theta energy: -22.828
Dist. restrs. and SS energy: 6.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -546.523279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.523279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.848465 (E_RNA)
where:
Base-Base interactions energy: -393.082
where: short stacking energy: -149.607
Base-Backbone interact. energy: 0.412
local terms energy: -154.179047
where:
bonds (distance) C4'-P energy: -34.336
bonds (distance) P-C4' energy: -25.627
flat angles C4'-P-C4' energy: -29.445
flat angles P-C4'-P energy: -25.060
tors. eta vs tors. theta energy: -39.712
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -528.300738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.300738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.326329 (E_RNA)
where:
Base-Base interactions energy: -365.243
where: short stacking energy: -139.809
Base-Backbone interact. energy: -0.529
local terms energy: -162.554147
where:
bonds (distance) C4'-P energy: -29.457
bonds (distance) P-C4' energy: -31.386
flat angles C4'-P-C4' energy: -40.047
flat angles P-C4'-P energy: -20.677
tors. eta vs tors. theta energy: -40.987
Dist. restrs. and SS energy: 0.026 (S_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: 159
Temperature: 1.000000
Total energy: -539.779075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.779075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.915204 (E_RNA)
where:
Base-Base interactions energy: -374.023
where: short stacking energy: -152.691
Base-Backbone interact. energy: -1.222
local terms energy: -164.671147
where:
bonds (distance) C4'-P energy: -27.849
bonds (distance) P-C4' energy: -36.886
flat angles C4'-P-C4' energy: -29.561
flat angles P-C4'-P energy: -22.755
tors. eta vs tors. theta energy: -47.621
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -509.254967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.254967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.678937 (E_RNA)
where:
Base-Base interactions energy: -348.507
where: short stacking energy: -131.561
Base-Backbone interact. energy: -0.564
local terms energy: -160.608162
where:
bonds (distance) C4'-P energy: -31.833
bonds (distance) P-C4' energy: -33.566
flat angles C4'-P-C4' energy: -36.281
flat angles P-C4'-P energy: -20.470
tors. eta vs tors. theta energy: -38.458
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -509.173222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.173222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.723365 (E_RNA)
where:
Base-Base interactions energy: -351.701
where: short stacking energy: -140.639
Base-Backbone interact. energy: -1.742
local terms energy: -157.280953
where:
bonds (distance) C4'-P energy: -29.835
bonds (distance) P-C4' energy: -31.060
flat angles C4'-P-C4' energy: -35.181
flat angles P-C4'-P energy: -21.441
tors. eta vs tors. theta energy: -39.764
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -502.813007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.813007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.397789 (E_RNA)
where:
Base-Base interactions energy: -346.864
where: short stacking energy: -135.671
Base-Backbone interact. energy: -0.129
local terms energy: -156.404811
where:
bonds (distance) C4'-P energy: -30.343
bonds (distance) P-C4' energy: -40.270
flat angles C4'-P-C4' energy: -31.324
flat angles P-C4'-P energy: -19.223
tors. eta vs tors. theta energy: -35.245
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -472.751563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.751563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.934198 (E_RNA)
where:
Base-Base interactions energy: -328.901
where: short stacking energy: -132.398
Base-Backbone interact. energy: -0.647
local terms energy: -143.386496
where:
bonds (distance) C4'-P energy: -26.110
bonds (distance) P-C4' energy: -34.397
flat angles C4'-P-C4' energy: -29.752
flat angles P-C4'-P energy: -16.585
tors. eta vs tors. theta energy: -36.543
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -445.784928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.784928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.108856 (E_RNA)
where:
Base-Base interactions energy: -308.691
where: short stacking energy: -123.325
Base-Backbone interact. energy: -1.053
local terms energy: -136.364393
where:
bonds (distance) C4'-P energy: -25.398
bonds (distance) P-C4' energy: -28.282
flat angles C4'-P-C4' energy: -29.368
flat angles P-C4'-P energy: -22.574
tors. eta vs tors. theta energy: -30.742
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -450.996733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.996733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.718915 (E_RNA)
where:
Base-Base interactions energy: -321.207
where: short stacking energy: -125.714
Base-Backbone interact. energy: -1.090
local terms energy: -129.422504
where:
bonds (distance) C4'-P energy: -21.798
bonds (distance) P-C4' energy: -28.250
flat angles C4'-P-C4' energy: -25.955
flat angles P-C4'-P energy: -17.346
tors. eta vs tors. theta energy: -36.074
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: 159
Temperature: 1.350000
Total energy: -379.654600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.654600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.568416 (E_RNA)
where:
Base-Base interactions energy: -276.285
where: short stacking energy: -111.881
Base-Backbone interact. energy: -0.175
local terms energy: -110.108704
where:
bonds (distance) C4'-P energy: -21.170
bonds (distance) P-C4' energy: -34.679
flat angles C4'-P-C4' energy: -16.643
flat angles P-C4'-P energy: -17.573
tors. eta vs tors. theta energy: -20.043
Dist. restrs. and SS energy: 6.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -544.330774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.330774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.396830 (E_RNA)
where:
Base-Base interactions energy: -373.190
where: short stacking energy: -152.255
Base-Backbone interact. energy: -0.441
local terms energy: -170.765945
where:
bonds (distance) C4'-P energy: -30.223
bonds (distance) P-C4' energy: -35.111
flat angles C4'-P-C4' energy: -40.645
flat angles P-C4'-P energy: -22.668
tors. eta vs tors. theta energy: -42.119
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -530.526775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.526775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.409870 (E_RNA)
where:
Base-Base interactions energy: -369.223
where: short stacking energy: -145.105
Base-Backbone interact. energy: -0.046
local terms energy: -162.141776
where:
bonds (distance) C4'-P energy: -27.380
bonds (distance) P-C4' energy: -35.654
flat angles C4'-P-C4' energy: -35.813
flat angles P-C4'-P energy: -22.024
tors. eta vs tors. theta energy: -41.271
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: 3, replica: 5
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -531.541177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.541177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.525944 (E_RNA)
where:
Base-Base interactions energy: -370.035
where: short stacking energy: -154.238
Base-Backbone interact. energy: -1.227
local terms energy: -161.263686
where:
bonds (distance) C4'-P energy: -27.505
bonds (distance) P-C4' energy: -33.562
flat angles C4'-P-C4' energy: -35.683
flat angles P-C4'-P energy: -22.371
tors. eta vs tors. theta energy: -42.143
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -512.086063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.086063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.649449 (E_RNA)
where:
Base-Base interactions energy: -353.967
where: short stacking energy: -145.115
Base-Backbone interact. energy: -0.516
local terms energy: -158.166816
where:
bonds (distance) C4'-P energy: -26.116
bonds (distance) P-C4' energy: -29.593
flat angles C4'-P-C4' energy: -30.822
flat angles P-C4'-P energy: -28.605
tors. eta vs tors. theta energy: -43.031
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -497.135580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.135580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.723114 (E_RNA)
where:
Base-Base interactions energy: -352.252
where: short stacking energy: -132.745
Base-Backbone interact. energy: -0.551
local terms energy: -144.920257
where:
bonds (distance) C4'-P energy: -28.895
bonds (distance) P-C4' energy: -27.646
flat angles C4'-P-C4' energy: -30.042
flat angles P-C4'-P energy: -23.138
tors. eta vs tors. theta energy: -35.199
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -479.924620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.924620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.354030 (E_RNA)
where:
Base-Base interactions energy: -346.497
where: short stacking energy: -144.413
Base-Backbone interact. energy: -0.378
local terms energy: -133.479825
where:
bonds (distance) C4'-P energy: -26.348
bonds (distance) P-C4' energy: -22.782
flat angles C4'-P-C4' energy: -27.254
flat angles P-C4'-P energy: -16.328
tors. eta vs tors. theta energy: -40.768
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -469.364323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.364323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.795815 (E_RNA)
where:
Base-Base interactions energy: -332.647
where: short stacking energy: -125.114
Base-Backbone interact. energy: 0.046
local terms energy: -137.195017
where:
bonds (distance) C4'-P energy: -25.523
bonds (distance) P-C4' energy: -27.121
flat angles C4'-P-C4' energy: -29.955
flat angles P-C4'-P energy: -21.939
tors. eta vs tors. theta energy: -32.657
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: 8, replica: 7
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -452.401204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.401204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.748365 (E_RNA)
where:
Base-Base interactions energy: -315.001
where: short stacking energy: -128.389
Base-Backbone interact. energy: -2.703
local terms energy: -135.043770
where:
bonds (distance) C4'-P energy: -28.860
bonds (distance) P-C4' energy: -19.458
flat angles C4'-P-C4' energy: -35.680
flat angles P-C4'-P energy: -16.881
tors. eta vs tors. theta energy: -34.165
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -451.182681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.182681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.789645 (E_RNA)
where:
Base-Base interactions energy: -296.761
where: short stacking energy: -112.759
Base-Backbone interact. energy: -0.827
local terms energy: -154.201766
where:
bonds (distance) C4'-P energy: -31.899
bonds (distance) P-C4' energy: -29.117
flat angles C4'-P-C4' energy: -37.441
flat angles P-C4'-P energy: -22.049
tors. eta vs tors. theta energy: -33.695
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -368.462771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.462771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.021068 (E_RNA)
where:
Base-Base interactions energy: -248.279
where: short stacking energy: -101.413
Base-Backbone interact. energy: 0.482
local terms energy: -124.223970
where:
bonds (distance) C4'-P energy: -22.294
bonds (distance) P-C4' energy: -33.785
flat angles C4'-P-C4' energy: -29.738
flat angles P-C4'-P energy: -11.341
tors. eta vs tors. theta energy: -27.065
Dist. restrs. and SS energy: 3.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -551.970046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.970046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.041855 (E_RNA)
where:
Base-Base interactions energy: -379.540
where: short stacking energy: -147.081
Base-Backbone interact. energy: -1.602
local terms energy: -170.900039
where:
bonds (distance) C4'-P energy: -32.080
bonds (distance) P-C4' energy: -34.219
flat angles C4'-P-C4' energy: -35.010
flat angles P-C4'-P energy: -23.489
tors. eta vs tors. theta energy: -46.102
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -528.249351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.249351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.604704 (E_RNA)
where:
Base-Base interactions energy: -358.063
where: short stacking energy: -151.065
Base-Backbone interact. energy: -1.038
local terms energy: -169.503396
where:
bonds (distance) C4'-P energy: -38.979
bonds (distance) P-C4' energy: -34.016
flat angles C4'-P-C4' energy: -34.492
flat angles P-C4'-P energy: -20.863
tors. eta vs tors. theta energy: -41.154
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -520.706756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.706756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.933378 (E_RNA)
where:
Base-Base interactions energy: -371.748
where: short stacking energy: -144.474
Base-Backbone interact. energy: 0.659
local terms energy: -149.844668
where:
bonds (distance) C4'-P energy: -24.727
bonds (distance) P-C4' energy: -29.366
flat angles C4'-P-C4' energy: -32.285
flat angles P-C4'-P energy: -25.386
tors. eta vs tors. theta energy: -38.081
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -519.625130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.625130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.016301 (E_RNA)
where:
Base-Base interactions energy: -367.107
where: short stacking energy: -156.120
Base-Backbone interact. energy: 0.867
local terms energy: -153.775992
where:
bonds (distance) C4'-P energy: -25.730
bonds (distance) P-C4' energy: -30.834
flat angles C4'-P-C4' energy: -35.788
flat angles P-C4'-P energy: -16.622
tors. eta vs tors. theta energy: -44.801
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -501.446479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.446479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.238699 (E_RNA)
where:
Base-Base interactions energy: -339.888
where: short stacking energy: -146.041
Base-Backbone interact. energy: -0.634
local terms energy: -161.716400
where:
bonds (distance) C4'-P energy: -27.445
bonds (distance) P-C4' energy: -31.939
flat angles C4'-P-C4' energy: -36.243
flat angles P-C4'-P energy: -23.702
tors. eta vs tors. theta energy: -42.387
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: 6
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -489.450591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.450591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.897485 (E_RNA)
where:
Base-Base interactions energy: -341.402
where: short stacking energy: -135.916
Base-Backbone interact. energy: -0.928
local terms energy: -148.567352
where:
bonds (distance) C4'-P energy: -26.016
bonds (distance) P-C4' energy: -35.390
flat angles C4'-P-C4' energy: -32.501
flat angles P-C4'-P energy: -14.051
tors. eta vs tors. theta energy: -40.610
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: 7, replica: 8
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -466.657160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.657160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.100822 (E_RNA)
where:
Base-Base interactions energy: -321.420
where: short stacking energy: -119.343
Base-Backbone interact. energy: 0.510
local terms energy: -146.191178
where:
bonds (distance) C4'-P energy: -30.507
bonds (distance) P-C4' energy: -27.611
flat angles C4'-P-C4' energy: -30.258
flat angles P-C4'-P energy: -26.423
tors. eta vs tors. theta energy: -31.393
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -465.515960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.515960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.970745 (E_RNA)
where:
Base-Base interactions energy: -322.801
where: short stacking energy: -123.747
Base-Backbone interact. energy: 0.440
local terms energy: -143.609929
where:
bonds (distance) C4'-P energy: -21.717
bonds (distance) P-C4' energy: -30.469
flat angles C4'-P-C4' energy: -34.577
flat angles P-C4'-P energy: -22.312
tors. eta vs tors. theta energy: -34.536
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: 9, replica: 7
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -460.953729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.953729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.564454 (E_RNA)
where:
Base-Base interactions energy: -321.604
where: short stacking energy: -137.442
Base-Backbone interact. energy: -0.382
local terms energy: -139.578434
where:
bonds (distance) C4'-P energy: -25.193
bonds (distance) P-C4' energy: -28.047
flat angles C4'-P-C4' energy: -28.591
flat angles P-C4'-P energy: -18.542
tors. eta vs tors. theta energy: -39.206
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -401.235003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.235003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.023497 (E_RNA)
where:
Base-Base interactions energy: -278.207
where: short stacking energy: -105.062
Base-Backbone interact. energy: -0.417
local terms energy: -123.398888
where:
bonds (distance) C4'-P energy: -22.772
bonds (distance) P-C4' energy: -23.513
flat angles C4'-P-C4' energy: -24.967
flat angles P-C4'-P energy: -23.430
tors. eta vs tors. theta energy: -28.716
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -553.308284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.308284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.603059 (E_RNA)
where:
Base-Base interactions energy: -372.645
where: short stacking energy: -159.736
Base-Backbone interact. energy: -1.270
local terms energy: -179.688095
where:
bonds (distance) C4'-P energy: -32.651
bonds (distance) P-C4' energy: -37.462
flat angles C4'-P-C4' energy: -36.410
flat angles P-C4'-P energy: -26.608
tors. eta vs tors. theta energy: -46.557
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: 2
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -539.098745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.098745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.165439 (E_RNA)
where:
Base-Base interactions energy: -359.017
where: short stacking energy: -129.875
Base-Backbone interact. energy: -1.650
local terms energy: -178.498510
where:
bonds (distance) C4'-P energy: -32.117
bonds (distance) P-C4' energy: -36.683
flat angles C4'-P-C4' energy: -37.202
flat angles P-C4'-P energy: -29.198
tors. eta vs tors. theta energy: -43.299
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: 3, replica: 1
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -524.600509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.600509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.820907 (E_RNA)
where:
Base-Base interactions energy: -371.330
where: short stacking energy: -144.403
Base-Backbone interact. energy: -0.815
local terms energy: -152.676324
where:
bonds (distance) C4'-P energy: -32.521
bonds (distance) P-C4' energy: -35.454
flat angles C4'-P-C4' energy: -31.178
flat angles P-C4'-P energy: -16.278
tors. eta vs tors. theta energy: -37.245
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: 4, replica: 4
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -520.211690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.211690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.762760 (E_RNA)
where:
Base-Base interactions energy: -350.551
where: short stacking energy: -137.492
Base-Backbone interact. energy: -1.015
local terms energy: -169.196037
where:
bonds (distance) C4'-P energy: -28.149
bonds (distance) P-C4' energy: -36.674
flat angles C4'-P-C4' energy: -36.244
flat angles P-C4'-P energy: -23.057
tors. eta vs tors. theta energy: -45.073
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: 5, replica: 10
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -516.071446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.071446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.385697 (E_RNA)
where:
Base-Base interactions energy: -353.223
where: short stacking energy: -144.321
Base-Backbone interact. energy: -0.175
local terms energy: -162.987440
where:
bonds (distance) C4'-P energy: -32.262
bonds (distance) P-C4' energy: -28.343
flat angles C4'-P-C4' energy: -39.024
flat angles P-C4'-P energy: -21.756
tors. eta vs tors. theta energy: -41.602
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: 6, replica: 6
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -496.241669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.241669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.619663 (E_RNA)
where:
Base-Base interactions energy: -345.822
where: short stacking energy: -144.178
Base-Backbone interact. energy: -0.393
local terms energy: -150.404620
where:
bonds (distance) C4'-P energy: -24.584
bonds (distance) P-C4' energy: -26.581
flat angles C4'-P-C4' energy: -32.880
flat angles P-C4'-P energy: -20.889
tors. eta vs tors. theta energy: -45.470
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: 9
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -464.424533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.424533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.168366 (E_RNA)
where:
Base-Base interactions energy: -318.527
where: short stacking energy: -125.438
Base-Backbone interact. energy: 1.559
local terms energy: -148.199655
where:
bonds (distance) C4'-P energy: -33.084
bonds (distance) P-C4' energy: -30.528
flat angles C4'-P-C4' energy: -35.268
flat angles P-C4'-P energy: -19.264
tors. eta vs tors. theta energy: -30.055
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: 8, replica: 8
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -460.396768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.396768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.905501 (E_RNA)
where:
Base-Base interactions energy: -329.617
where: short stacking energy: -129.547
Base-Backbone interact. energy: -0.909
local terms energy: -130.378989
where:
bonds (distance) C4'-P energy: -33.909
bonds (distance) P-C4' energy: -18.618
flat angles C4'-P-C4' energy: -26.320
flat angles P-C4'-P energy: -21.328
tors. eta vs tors. theta energy: -30.205
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: 9, replica: 7
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -448.556086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.556086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.483749 (E_RNA)
where:
Base-Base interactions energy: -322.418
where: short stacking energy: -132.583
Base-Backbone interact. energy: -0.958
local terms energy: -126.107490
where:
bonds (distance) C4'-P energy: -29.954
bonds (distance) P-C4' energy: -18.369
flat angles C4'-P-C4' energy: -23.413
flat angles P-C4'-P energy: -21.018
tors. eta vs tors. theta energy: -33.354
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: 10, replica: 3
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -404.983513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.983513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.517982 (E_RNA)
where:
Base-Base interactions energy: -290.056
where: short stacking energy: -108.047
Base-Backbone interact. energy: -0.782
local terms energy: -114.679553
where:
bonds (distance) C4'-P energy: -24.437
bonds (distance) P-C4' energy: -23.710
flat angles C4'-P-C4' energy: -22.164
flat angles P-C4'-P energy: -16.954
tors. eta vs tors. theta energy: -27.415
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -548.012047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.012047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.160329 (E_RNA)
where:
Base-Base interactions energy: -363.823
where: short stacking energy: -156.758
Base-Backbone interact. energy: -0.116
local terms energy: -184.220910
where:
bonds (distance) C4'-P energy: -37.092
bonds (distance) P-C4' energy: -32.174
flat angles C4'-P-C4' energy: -40.778
flat angles P-C4'-P energy: -26.747
tors. eta vs tors. theta energy: -47.430
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -518.775076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.775076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.928663 (E_RNA)
where:
Base-Base interactions energy: -357.933
where: short stacking energy: -141.759
Base-Backbone interact. energy: 0.296
local terms energy: -161.291622
where:
bonds (distance) C4'-P energy: -32.895
bonds (distance) P-C4' energy: -37.737
flat angles C4'-P-C4' energy: -33.405
flat angles P-C4'-P energy: -21.450
tors. eta vs tors. theta energy: -35.805
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -527.345772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.345772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.695968 (E_RNA)
where:
Base-Base interactions energy: -380.482
where: short stacking energy: -148.831
Base-Backbone interact. energy: 3.149
local terms energy: -150.362484
where:
bonds (distance) C4'-P energy: -29.404
bonds (distance) P-C4' energy: -25.443
flat angles C4'-P-C4' energy: -37.873
flat angles P-C4'-P energy: -18.032
tors. eta vs tors. theta energy: -39.610
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: 4, replica: 4
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -516.840063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.840063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.471134 (E_RNA)
where:
Base-Base interactions energy: -364.458
where: short stacking energy: -134.006
Base-Backbone interact. energy: 1.759
local terms energy: -154.771940
where:
bonds (distance) C4'-P energy: -27.710
bonds (distance) P-C4' energy: -28.385
flat angles C4'-P-C4' energy: -34.066
flat angles P-C4'-P energy: -23.844
tors. eta vs tors. theta energy: -40.767
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: 163
Temperature: 1.100000
Total energy: -505.066008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.066008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.751318 (E_RNA)
where:
Base-Base interactions energy: -348.072
where: short stacking energy: -140.471
Base-Backbone interact. energy: -0.878
local terms energy: -156.801347
where:
bonds (distance) C4'-P energy: -33.523
bonds (distance) P-C4' energy: -25.567
flat angles C4'-P-C4' energy: -36.323
flat angles P-C4'-P energy: -21.892
tors. eta vs tors. theta energy: -39.497
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -479.029404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.029404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.749511 (E_RNA)
where:
Base-Base interactions energy: -340.524
where: short stacking energy: -137.318
Base-Backbone interact. energy: -0.275
local terms energy: -138.950500
where:
bonds (distance) C4'-P energy: -16.480
bonds (distance) P-C4' energy: -38.575
flat angles C4'-P-C4' energy: -29.407
flat angles P-C4'-P energy: -14.553
tors. eta vs tors. theta energy: -39.936
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: 9
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -464.014154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.014154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.623493 (E_RNA)
where:
Base-Base interactions energy: -321.757
where: short stacking energy: -127.364
Base-Backbone interact. energy: -0.692
local terms energy: -142.174349
where:
bonds (distance) C4'-P energy: -32.976
bonds (distance) P-C4' energy: -28.895
flat angles C4'-P-C4' energy: -32.082
flat angles P-C4'-P energy: -18.492
tors. eta vs tors. theta energy: -29.729
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -457.473944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.473944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.713996 (E_RNA)
where:
Base-Base interactions energy: -325.848
where: short stacking energy: -120.774
Base-Backbone interact. energy: -1.459
local terms energy: -130.406217
where:
bonds (distance) C4'-P energy: -23.527
bonds (distance) P-C4' energy: -21.464
flat angles C4'-P-C4' energy: -33.242
flat angles P-C4'-P energy: -16.980
tors. eta vs tors. theta energy: -35.193
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: 7
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -455.011896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.011896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.479024 (E_RNA)
where:
Base-Base interactions energy: -323.744
where: short stacking energy: -128.298
Base-Backbone interact. energy: -2.246
local terms energy: -131.489604
where:
bonds (distance) C4'-P energy: -20.299
bonds (distance) P-C4' energy: -28.488
flat angles C4'-P-C4' energy: -25.627
flat angles P-C4'-P energy: -22.079
tors. eta vs tors. theta energy: -34.998
Dist. restrs. and SS energy: 2.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -397.489242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.489242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.747996 (E_RNA)
where:
Base-Base interactions energy: -279.325
where: short stacking energy: -120.337
Base-Backbone interact. energy: -0.286
local terms energy: -119.137042
where:
bonds (distance) C4'-P energy: -22.572
bonds (distance) P-C4' energy: -28.018
flat angles C4'-P-C4' energy: -28.987
flat angles P-C4'-P energy: -11.190
tors. eta vs tors. theta energy: -28.371
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: 1, replica: 5
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -560.549730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.549730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.876039 (E_RNA)
where:
Base-Base interactions energy: -383.085
where: short stacking energy: -163.356
Base-Backbone interact. energy: 0.088
local terms energy: -177.879383
where:
bonds (distance) C4'-P energy: -38.040
bonds (distance) P-C4' energy: -35.437
flat angles C4'-P-C4' energy: -37.105
flat angles P-C4'-P energy: -23.502
tors. eta vs tors. theta energy: -43.796
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -519.597416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.597416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.665381 (E_RNA)
where:
Base-Base interactions energy: -361.160
where: short stacking energy: -137.785
Base-Backbone interact. energy: 1.339
local terms energy: -159.844508
where:
bonds (distance) C4'-P energy: -33.099
bonds (distance) P-C4' energy: -34.257
flat angles C4'-P-C4' energy: -36.464
flat angles P-C4'-P energy: -16.652
tors. eta vs tors. theta energy: -39.372
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: 3, replica: 4
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -530.356453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.356453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.480187 (E_RNA)
where:
Base-Base interactions energy: -364.861
where: short stacking energy: -143.901
Base-Backbone interact. energy: -0.440
local terms energy: -165.179285
where:
bonds (distance) C4'-P energy: -31.180
bonds (distance) P-C4' energy: -25.429
flat angles C4'-P-C4' energy: -36.225
flat angles P-C4'-P energy: -25.443
tors. eta vs tors. theta energy: -46.901
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: 2
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -522.480057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.480057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.712394 (E_RNA)
where:
Base-Base interactions energy: -370.789
where: short stacking energy: -148.308
Base-Backbone interact. energy: -0.402
local terms energy: -151.521340
where:
bonds (distance) C4'-P energy: -20.353
bonds (distance) P-C4' energy: -26.694
flat angles C4'-P-C4' energy: -37.551
flat angles P-C4'-P energy: -25.593
tors. eta vs tors. theta energy: -41.331
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: 5, replica: 10
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -498.728483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.728483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.567578 (E_RNA)
where:
Base-Base interactions energy: -333.014
where: short stacking energy: -130.177
Base-Backbone interact. energy: -1.369
local terms energy: -165.184498
where:
bonds (distance) C4'-P energy: -31.346
bonds (distance) P-C4' energy: -34.089
flat angles C4'-P-C4' energy: -36.785
flat angles P-C4'-P energy: -24.696
tors. eta vs tors. theta energy: -38.268
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -482.646877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.646877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.905928 (E_RNA)
where:
Base-Base interactions energy: -337.992
where: short stacking energy: -125.917
Base-Backbone interact. energy: -0.335
local terms energy: -145.578826
where:
bonds (distance) C4'-P energy: -33.585
bonds (distance) P-C4' energy: -21.856
flat angles C4'-P-C4' energy: -30.537
flat angles P-C4'-P energy: -21.521
tors. eta vs tors. theta energy: -38.078
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -472.680144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.680144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.043118 (E_RNA)
where:
Base-Base interactions energy: -329.346
where: short stacking energy: -136.511
Base-Backbone interact. energy: -0.882
local terms energy: -143.815073
where:
bonds (distance) C4'-P energy: -29.030
bonds (distance) P-C4' energy: -30.765
flat angles C4'-P-C4' energy: -30.401
flat angles P-C4'-P energy: -19.076
tors. eta vs tors. theta energy: -34.543
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: 8, replica: 9
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -441.931157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.931157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.957228 (E_RNA)
where:
Base-Base interactions energy: -323.238
where: short stacking energy: -125.882
Base-Backbone interact. energy: -0.220
local terms energy: -119.498954
where:
bonds (distance) C4'-P energy: -20.822
bonds (distance) P-C4' energy: -25.202
flat angles C4'-P-C4' energy: -29.748
flat angles P-C4'-P energy: -15.132
tors. eta vs tors. theta energy: -28.596
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -435.059881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.059881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.722326 (E_RNA)
where:
Base-Base interactions energy: -298.084
where: short stacking energy: -113.762
Base-Backbone interact. energy: -1.190
local terms energy: -136.448384
where:
bonds (distance) C4'-P energy: -25.452
bonds (distance) P-C4' energy: -31.697
flat angles C4'-P-C4' energy: -24.290
flat angles P-C4'-P energy: -20.142
tors. eta vs tors. theta energy: -34.868
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: 7
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -432.071320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.071320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.689781 (E_RNA)
where:
Base-Base interactions energy: -302.620
where: short stacking energy: -108.110
Base-Backbone interact. energy: -1.050
local terms energy: -129.019294
where:
bonds (distance) C4'-P energy: -24.999
bonds (distance) P-C4' energy: -26.164
flat angles C4'-P-C4' energy: -30.343
flat angles P-C4'-P energy: -17.944
tors. eta vs tors. theta energy: -29.569
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: 1, replica: 5
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -552.150594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.150594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.889475 (E_RNA)
where:
Base-Base interactions energy: -379.265
where: short stacking energy: -154.350
Base-Backbone interact. energy: -0.546
local terms energy: -173.078368
where:
bonds (distance) C4'-P energy: -30.953
bonds (distance) P-C4' energy: -36.307
flat angles C4'-P-C4' energy: -41.338
flat angles P-C4'-P energy: -21.534
tors. eta vs tors. theta energy: -42.946
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: 4
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -534.343049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.343049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.786679 (E_RNA)
where:
Base-Base interactions energy: -376.482
where: short stacking energy: -148.649
Base-Backbone interact. energy: 2.286
local terms energy: -160.590744
where:
bonds (distance) C4'-P energy: -30.361
bonds (distance) P-C4' energy: -31.941
flat angles C4'-P-C4' energy: -34.552
flat angles P-C4'-P energy: -20.687
tors. eta vs tors. theta energy: -43.049
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -533.264971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.264971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.832687 (E_RNA)
where:
Base-Base interactions energy: -371.320
where: short stacking energy: -141.926
Base-Backbone interact. energy: -0.380
local terms energy: -162.132719
where:
bonds (distance) C4'-P energy: -33.429
bonds (distance) P-C4' energy: -32.579
flat angles C4'-P-C4' energy: -34.342
flat angles P-C4'-P energy: -22.109
tors. eta vs tors. theta energy: -39.673
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -508.081763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.081763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.662182 (E_RNA)
where:
Base-Base interactions energy: -345.318
where: short stacking energy: -130.330
Base-Backbone interact. energy: -0.929
local terms energy: -162.415585
where:
bonds (distance) C4'-P energy: -32.808
bonds (distance) P-C4' energy: -29.140
flat angles C4'-P-C4' energy: -34.718
flat angles P-C4'-P energy: -28.422
tors. eta vs tors. theta energy: -37.328
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: 10
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -502.737830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.737830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.331470 (E_RNA)
where:
Base-Base interactions energy: -352.010
where: short stacking energy: -143.438
Base-Backbone interact. energy: -0.274
local terms energy: -151.047983
where:
bonds (distance) C4'-P energy: -27.856
bonds (distance) P-C4' energy: -26.222
flat angles C4'-P-C4' energy: -32.050
flat angles P-C4'-P energy: -23.878
tors. eta vs tors. theta energy: -41.041
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -505.986795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.986795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.015465 (E_RNA)
where:
Base-Base interactions energy: -346.551
where: short stacking energy: -132.733
Base-Backbone interact. energy: -0.694
local terms energy: -158.770270
where:
bonds (distance) C4'-P energy: -29.325
bonds (distance) P-C4' energy: -31.832
flat angles C4'-P-C4' energy: -35.582
flat angles P-C4'-P energy: -24.684
tors. eta vs tors. theta energy: -37.347
Dist. restrs. and SS energy: 0.029 (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: 165
Temperature: 1.200000
Total energy: -445.693757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.693757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.103872 (E_RNA)
where:
Base-Base interactions energy: -313.566
where: short stacking energy: -117.325
Base-Backbone interact. energy: -0.702
local terms energy: -131.836674
where:
bonds (distance) C4'-P energy: -32.298
bonds (distance) P-C4' energy: -24.218
flat angles C4'-P-C4' energy: -29.756
flat angles P-C4'-P energy: -17.639
tors. eta vs tors. theta energy: -27.926
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: 9
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -445.278870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.278870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.565840 (E_RNA)
where:
Base-Base interactions energy: -313.784
where: short stacking energy: -115.691
Base-Backbone interact. energy: 1.397
local terms energy: -133.179117
where:
bonds (distance) C4'-P energy: -24.805
bonds (distance) P-C4' energy: -29.031
flat angles C4'-P-C4' energy: -39.194
flat angles P-C4'-P energy: -13.864
tors. eta vs tors. theta energy: -26.286
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: 9, replica: 3
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -442.075485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.075485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.232741 (E_RNA)
where:
Base-Base interactions energy: -303.538
where: short stacking energy: -119.848
Base-Backbone interact. energy: -0.258
local terms energy: -138.436949
where:
bonds (distance) C4'-P energy: -28.418
bonds (distance) P-C4' energy: -20.997
flat angles C4'-P-C4' energy: -31.554
flat angles P-C4'-P energy: -20.743
tors. eta vs tors. theta energy: -36.725
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: 7
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -443.123704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.123704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.053592 (E_RNA)
where:
Base-Base interactions energy: -306.780
where: short stacking energy: -126.377
Base-Backbone interact. energy: -0.255
local terms energy: -137.018122
where:
bonds (distance) C4'-P energy: -21.502
bonds (distance) P-C4' energy: -26.840
flat angles C4'-P-C4' energy: -31.707
flat angles P-C4'-P energy: -19.104
tors. eta vs tors. theta energy: -37.866
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -562.723563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.723563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.911524 (E_RNA)
where:
Base-Base interactions energy: -382.642
where: short stacking energy: -149.195
Base-Backbone interact. energy: 0.723
local terms energy: -180.992312
where:
bonds (distance) C4'-P energy: -32.958
bonds (distance) P-C4' energy: -39.725
flat angles C4'-P-C4' energy: -39.529
flat angles P-C4'-P energy: -26.516
tors. eta vs tors. theta energy: -42.264
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: 4
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -541.952949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.952949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.164751 (E_RNA)
where:
Base-Base interactions energy: -383.194
where: short stacking energy: -143.247
Base-Backbone interact. energy: 1.346
local terms energy: -160.316775
where:
bonds (distance) C4'-P energy: -26.931
bonds (distance) P-C4' energy: -34.088
flat angles C4'-P-C4' energy: -35.551
flat angles P-C4'-P energy: -17.407
tors. eta vs tors. theta energy: -46.339
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -526.178901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.178901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.273106 (E_RNA)
where:
Base-Base interactions energy: -365.845
where: short stacking energy: -149.964
Base-Backbone interact. energy: -0.564
local terms energy: -159.863166
where:
bonds (distance) C4'-P energy: -28.293
bonds (distance) P-C4' energy: -32.510
flat angles C4'-P-C4' energy: -31.999
flat angles P-C4'-P energy: -22.578
tors. eta vs tors. theta energy: -44.483
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: 1
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -527.268135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.268135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.791076 (E_RNA)
where:
Base-Base interactions energy: -358.582
where: short stacking energy: -146.355
Base-Backbone interact. energy: -0.437
local terms energy: -168.772124
where:
bonds (distance) C4'-P energy: -38.967
bonds (distance) P-C4' energy: -28.503
flat angles C4'-P-C4' energy: -32.534
flat angles P-C4'-P energy: -25.756
tors. eta vs tors. theta energy: -43.012
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: 6
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -487.021622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.021622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.678303 (E_RNA)
where:
Base-Base interactions energy: -338.871
where: short stacking energy: -135.721
Base-Backbone interact. energy: -0.573
local terms energy: -148.234118
where:
bonds (distance) C4'-P energy: -21.824
bonds (distance) P-C4' energy: -30.923
flat angles C4'-P-C4' energy: -36.112
flat angles P-C4'-P energy: -22.164
tors. eta vs tors. theta energy: -37.212
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -489.675503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.675503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.964603 (E_RNA)
where:
Base-Base interactions energy: -333.562
where: short stacking energy: -131.218
Base-Backbone interact. energy: -0.021
local terms energy: -156.381871
where:
bonds (distance) C4'-P energy: -29.727
bonds (distance) P-C4' energy: -32.392
flat angles C4'-P-C4' energy: -33.693
flat angles P-C4'-P energy: -23.614
tors. eta vs tors. theta energy: -36.955
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -441.126170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.126170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.582387 (E_RNA)
where:
Base-Base interactions energy: -309.835
where: short stacking energy: -115.365
Base-Backbone interact. energy: -0.549
local terms energy: -132.198594
where:
bonds (distance) C4'-P energy: -26.404
bonds (distance) P-C4' energy: -31.510
flat angles C4'-P-C4' energy: -30.262
flat angles P-C4'-P energy: -17.281
tors. eta vs tors. theta energy: -26.742
Dist. restrs. and SS energy: 1.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -471.150044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.150044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.386650 (E_RNA)
where:
Base-Base interactions energy: -332.935
where: short stacking energy: -128.216
Base-Backbone interact. energy: -1.732
local terms energy: -136.719982
where:
bonds (distance) C4'-P energy: -28.911
bonds (distance) P-C4' energy: -30.957
flat angles C4'-P-C4' energy: -28.274
flat angles P-C4'-P energy: -17.325
tors. eta vs tors. theta energy: -31.253
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: 7
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -449.894113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.894113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.965354 (E_RNA)
where:
Base-Base interactions energy: -312.943
where: short stacking energy: -126.928
Base-Backbone interact. energy: 0.641
local terms energy: -139.662948
where:
bonds (distance) C4'-P energy: -29.395
bonds (distance) P-C4' energy: -25.543
flat angles C4'-P-C4' energy: -30.105
flat angles P-C4'-P energy: -21.324
tors. eta vs tors. theta energy: -33.296
Dist. restrs. and SS energy: 2.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -427.242762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.242762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.579533 (E_RNA)
where:
Base-Base interactions energy: -301.126
where: short stacking energy: -109.583
Base-Backbone interact. energy: -0.770
local terms energy: -125.684338
where:
bonds (distance) C4'-P energy: -28.768
bonds (distance) P-C4' energy: -30.408
flat angles C4'-P-C4' energy: -26.721
flat angles P-C4'-P energy: -9.910
tors. eta vs tors. theta energy: -29.878
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: 1, replica: 5
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -547.162161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.162161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.469078 (E_RNA)
where:
Base-Base interactions energy: -372.292
where: short stacking energy: -149.757
Base-Backbone interact. energy: -0.055
local terms energy: -175.121711
where:
bonds (distance) C4'-P energy: -35.825
bonds (distance) P-C4' energy: -34.239
flat angles C4'-P-C4' energy: -36.899
flat angles P-C4'-P energy: -20.571
tors. eta vs tors. theta energy: -47.590
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -541.959239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.959239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.531090 (E_RNA)
where:
Base-Base interactions energy: -369.819
where: short stacking energy: -154.057
Base-Backbone interact. energy: -2.063
local terms energy: -170.648668
where:
bonds (distance) C4'-P energy: -31.585
bonds (distance) P-C4' energy: -31.057
flat angles C4'-P-C4' energy: -35.569
flat angles P-C4'-P energy: -23.953
tors. eta vs tors. theta energy: -48.485
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -534.644240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.644240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.852887 (E_RNA)
where:
Base-Base interactions energy: -366.881
where: short stacking energy: -155.029
Base-Backbone interact. energy: -0.969
local terms energy: -167.002627
where:
bonds (distance) C4'-P energy: -30.642
bonds (distance) P-C4' energy: -37.838
flat angles C4'-P-C4' energy: -32.811
flat angles P-C4'-P energy: -22.259
tors. eta vs tors. theta energy: -43.454
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -516.816726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.816726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.266801 (E_RNA)
where:
Base-Base interactions energy: -356.030
where: short stacking energy: -142.862
Base-Backbone interact. energy: 0.017
local terms energy: -161.253665
where:
bonds (distance) C4'-P energy: -30.439
bonds (distance) P-C4' energy: -31.581
flat angles C4'-P-C4' energy: -32.930
flat angles P-C4'-P energy: -27.396
tors. eta vs tors. theta energy: -38.907
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: 5, replica: 6
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -498.516024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.516024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.809151 (E_RNA)
where:
Base-Base interactions energy: -340.117
where: short stacking energy: -136.709
Base-Backbone interact. energy: 0.083
local terms energy: -158.775127
where:
bonds (distance) C4'-P energy: -32.935
bonds (distance) P-C4' energy: -35.214
flat angles C4'-P-C4' energy: -30.552
flat angles P-C4'-P energy: -23.267
tors. eta vs tors. theta energy: -36.807
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: 167
Temperature: 1.150000
Total energy: -485.227189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.227189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.768408 (E_RNA)
where:
Base-Base interactions energy: -334.279
where: short stacking energy: -145.828
Base-Backbone interact. energy: -1.380
local terms energy: -150.108999
where:
bonds (distance) C4'-P energy: -26.472
bonds (distance) P-C4' energy: -24.154
flat angles C4'-P-C4' energy: -30.404
flat angles P-C4'-P energy: -25.721
tors. eta vs tors. theta energy: -43.359
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: 7, replica: 8
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -461.133653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.133653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.432555 (E_RNA)
where:
Base-Base interactions energy: -319.894
where: short stacking energy: -136.464
Base-Backbone interact. energy: 0.202
local terms energy: -141.740555
where:
bonds (distance) C4'-P energy: -26.653
bonds (distance) P-C4' energy: -30.351
flat angles C4'-P-C4' energy: -33.754
flat angles P-C4'-P energy: -13.242
tors. eta vs tors. theta energy: -37.741
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: 8, replica: 7
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -462.112980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.112980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.108647 (E_RNA)
where:
Base-Base interactions energy: -326.494
where: short stacking energy: -132.634
Base-Backbone interact. energy: 1.499
local terms energy: -138.113663
where:
bonds (distance) C4'-P energy: -26.675
bonds (distance) P-C4' energy: -24.863
flat angles C4'-P-C4' energy: -32.090
flat angles P-C4'-P energy: -20.353
tors. eta vs tors. theta energy: -34.132
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -434.295446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.295446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.351159 (E_RNA)
where:
Base-Base interactions energy: -294.845
where: short stacking energy: -112.448
Base-Backbone interact. energy: -0.478
local terms energy: -140.027552
where:
bonds (distance) C4'-P energy: -26.844
bonds (distance) P-C4' energy: -32.692
flat angles C4'-P-C4' energy: -30.876
flat angles P-C4'-P energy: -15.875
tors. eta vs tors. theta energy: -33.741
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -406.254760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.254760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.021018 (E_RNA)
where:
Base-Base interactions energy: -278.876
where: short stacking energy: -101.353
Base-Backbone interact. energy: 1.421
local terms energy: -129.565694
where:
bonds (distance) C4'-P energy: -31.150
bonds (distance) P-C4' energy: -34.428
flat angles C4'-P-C4' energy: -29.119
flat angles P-C4'-P energy: -14.726
tors. eta vs tors. theta energy: -20.143
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -547.226132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.226132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.880029 (E_RNA)
where:
Base-Base interactions energy: -370.171
where: short stacking energy: -150.989
Base-Backbone interact. energy: -1.030
local terms energy: -176.679701
where:
bonds (distance) C4'-P energy: -29.483
bonds (distance) P-C4' energy: -36.967
flat angles C4'-P-C4' energy: -36.455
flat angles P-C4'-P energy: -29.996
tors. eta vs tors. theta energy: -43.780
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -533.447612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.447612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.792465 (E_RNA)
where:
Base-Base interactions energy: -370.518
where: short stacking energy: -145.187
Base-Backbone interact. energy: -1.225
local terms energy: -162.049446
where:
bonds (distance) C4'-P energy: -32.813
bonds (distance) P-C4' energy: -33.491
flat angles C4'-P-C4' energy: -34.277
flat angles P-C4'-P energy: -16.495
tors. eta vs tors. theta energy: -44.974
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: 3, replica: 2
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -522.962531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.962531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.184973 (E_RNA)
where:
Base-Base interactions energy: -355.099
where: short stacking energy: -155.356
Base-Backbone interact. energy: -2.323
local terms energy: -166.762858
where:
bonds (distance) C4'-P energy: -31.710
bonds (distance) P-C4' energy: -30.396
flat angles C4'-P-C4' energy: -35.587
flat angles P-C4'-P energy: -24.618
tors. eta vs tors. theta energy: -44.452
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -512.379691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.379691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.106548 (E_RNA)
where:
Base-Base interactions energy: -346.494
where: short stacking energy: -143.909
Base-Backbone interact. energy: -0.164
local terms energy: -166.449117
where:
bonds (distance) C4'-P energy: -35.085
bonds (distance) P-C4' energy: -34.741
flat angles C4'-P-C4' energy: -34.935
flat angles P-C4'-P energy: -22.333
tors. eta vs tors. theta energy: -39.356
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -505.317221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.317221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.676387 (E_RNA)
where:
Base-Base interactions energy: -343.118
where: short stacking energy: -124.542
Base-Backbone interact. energy: -1.178
local terms energy: -161.379912
where:
bonds (distance) C4'-P energy: -29.851
bonds (distance) P-C4' energy: -37.074
flat angles C4'-P-C4' energy: -28.541
flat angles P-C4'-P energy: -26.818
tors. eta vs tors. theta energy: -39.097
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: 6, replica: 6
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -485.447208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.447208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.000826 (E_RNA)
where:
Base-Base interactions energy: -336.781
where: short stacking energy: -128.934
Base-Backbone interact. energy: -1.038
local terms energy: -148.181422
where:
bonds (distance) C4'-P energy: -25.923
bonds (distance) P-C4' energy: -26.938
flat angles C4'-P-C4' energy: -37.713
flat angles P-C4'-P energy: -23.812
tors. eta vs tors. theta energy: -33.795
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -462.327290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.327290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.742624 (E_RNA)
where:
Base-Base interactions energy: -318.787
where: short stacking energy: -118.664
Base-Backbone interact. energy: 0.219
local terms energy: -144.175231
where:
bonds (distance) C4'-P energy: -26.116
bonds (distance) P-C4' energy: -29.862
flat angles C4'-P-C4' energy: -36.314
flat angles P-C4'-P energy: -14.035
tors. eta vs tors. theta energy: -37.849
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: 7
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -466.990854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.990854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.208575 (E_RNA)
where:
Base-Base interactions energy: -316.251
where: short stacking energy: -131.975
Base-Backbone interact. energy: -1.457
local terms energy: -150.500753
where:
bonds (distance) C4'-P energy: -32.356
bonds (distance) P-C4' energy: -31.480
flat angles C4'-P-C4' energy: -34.474
flat angles P-C4'-P energy: -17.948
tors. eta vs tors. theta energy: -34.242
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: 9
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -448.974197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.974197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.152414 (E_RNA)
where:
Base-Base interactions energy: -318.825
where: short stacking energy: -128.329
Base-Backbone interact. energy: -0.027
local terms energy: -130.300460
where:
bonds (distance) C4'-P energy: -22.057
bonds (distance) P-C4' energy: -30.738
flat angles C4'-P-C4' energy: -30.783
flat angles P-C4'-P energy: -21.509
tors. eta vs tors. theta energy: -25.213
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: 3
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -418.045838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.045838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.549841 (E_RNA)
where:
Base-Base interactions energy: -292.654
where: short stacking energy: -113.057
Base-Backbone interact. energy: -0.530
local terms energy: -125.365511
where:
bonds (distance) C4'-P energy: -28.395
bonds (distance) P-C4' energy: -22.729
flat angles C4'-P-C4' energy: -28.244
flat angles P-C4'-P energy: -20.821
tors. eta vs tors. theta energy: -25.176
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -544.938981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.938981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.189722 (E_RNA)
where:
Base-Base interactions energy: -359.548
where: short stacking energy: -140.698
Base-Backbone interact. energy: -0.868
local terms energy: -184.773430
where:
bonds (distance) C4'-P energy: -38.167
bonds (distance) P-C4' energy: -39.034
flat angles C4'-P-C4' energy: -38.588
flat angles P-C4'-P energy: -23.720
tors. eta vs tors. theta energy: -45.264
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: 5
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -540.863020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.863020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.233367 (E_RNA)
where:
Base-Base interactions energy: -377.007
where: short stacking energy: -161.265
Base-Backbone interact. energy: -0.047
local terms energy: -164.179084
where:
bonds (distance) C4'-P energy: -33.675
bonds (distance) P-C4' energy: -31.746
flat angles C4'-P-C4' energy: -32.827
flat angles P-C4'-P energy: -17.595
tors. eta vs tors. theta energy: -48.336
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: 2
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -529.756602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.756602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.138668 (E_RNA)
where:
Base-Base interactions energy: -362.059
where: short stacking energy: -156.945
Base-Backbone interact. energy: -0.983
local terms energy: -167.096386
where:
bonds (distance) C4'-P energy: -33.363
bonds (distance) P-C4' energy: -33.506
flat angles C4'-P-C4' energy: -34.177
flat angles P-C4'-P energy: -21.007
tors. eta vs tors. theta energy: -45.044
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: 1
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -512.954152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.954152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.055660 (E_RNA)
where:
Base-Base interactions energy: -357.532
where: short stacking energy: -154.387
Base-Backbone interact. energy: -1.169
local terms energy: -154.354985
where:
bonds (distance) C4'-P energy: -29.599
bonds (distance) P-C4' energy: -27.274
flat angles C4'-P-C4' energy: -33.122
flat angles P-C4'-P energy: -16.013
tors. eta vs tors. theta energy: -48.346
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: 5, replica: 10
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -504.210581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.210581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.705120 (E_RNA)
where:
Base-Base interactions energy: -350.699
where: short stacking energy: -144.817
Base-Backbone interact. energy: -0.664
local terms energy: -153.342299
where:
bonds (distance) C4'-P energy: -29.134
bonds (distance) P-C4' energy: -34.417
flat angles C4'-P-C4' energy: -37.442
flat angles P-C4'-P energy: -13.230
tors. eta vs tors. theta energy: -39.120
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: 8
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -477.926877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.926877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.949733 (E_RNA)
where:
Base-Base interactions energy: -324.951
where: short stacking energy: -134.727
Base-Backbone interact. energy: 0.619
local terms energy: -154.617726
where:
bonds (distance) C4'-P energy: -31.297
bonds (distance) P-C4' energy: -35.154
flat angles C4'-P-C4' energy: -29.864
flat angles P-C4'-P energy: -21.921
tors. eta vs tors. theta energy: -36.382
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: 7, replica: 6
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -468.634856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.634856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.371539 (E_RNA)
where:
Base-Base interactions energy: -332.052
where: short stacking energy: -120.799
Base-Backbone interact. energy: -0.436
local terms energy: -136.882809
where:
bonds (distance) C4'-P energy: -21.530
bonds (distance) P-C4' energy: -30.948
flat angles C4'-P-C4' energy: -36.879
flat angles P-C4'-P energy: -17.903
tors. eta vs tors. theta energy: -29.623
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -448.629878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.629878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.010759 (E_RNA)
where:
Base-Base interactions energy: -321.774
where: short stacking energy: -129.005
Base-Backbone interact. energy: -0.547
local terms energy: -126.689423
where:
bonds (distance) C4'-P energy: -29.612
bonds (distance) P-C4' energy: -29.965
flat angles C4'-P-C4' energy: -23.630
flat angles P-C4'-P energy: -13.543
tors. eta vs tors. theta energy: -29.940
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -444.768230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.768230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.383009 (E_RNA)
where:
Base-Base interactions energy: -311.555
where: short stacking energy: -124.266
Base-Backbone interact. energy: -1.265
local terms energy: -132.562415
where:
bonds (distance) C4'-P energy: -28.371
bonds (distance) P-C4' energy: -30.708
flat angles C4'-P-C4' energy: -26.016
flat angles P-C4'-P energy: -18.676
tors. eta vs tors. theta energy: -28.792
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: 10, replica: 3
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -403.518047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.518047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.255280 (E_RNA)
where:
Base-Base interactions energy: -279.999
where: short stacking energy: -97.986
Base-Backbone interact. energy: 0.009
local terms energy: -124.265534
where:
bonds (distance) C4'-P energy: -32.328
bonds (distance) P-C4' energy: -28.494
flat angles C4'-P-C4' energy: -26.836
flat angles P-C4'-P energy: -18.360
tors. eta vs tors. theta energy: -18.247
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -547.487356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.487356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.958350 (E_RNA)
where:
Base-Base interactions energy: -383.560
where: short stacking energy: -151.946
Base-Backbone interact. energy: -0.807
local terms energy: -163.591353
where:
bonds (distance) C4'-P energy: -34.282
bonds (distance) P-C4' energy: -29.917
flat angles C4'-P-C4' energy: -35.954
flat angles P-C4'-P energy: -17.043
tors. eta vs tors. theta energy: -46.396
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: 4
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -534.391949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.391949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.898358 (E_RNA)
where:
Base-Base interactions energy: -362.023
where: short stacking energy: -154.960
Base-Backbone interact. energy: -1.888
local terms energy: -170.987249
where:
bonds (distance) C4'-P energy: -31.511
bonds (distance) P-C4' energy: -31.967
flat angles C4'-P-C4' energy: -37.896
flat angles P-C4'-P energy: -26.972
tors. eta vs tors. theta energy: -42.642
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: 3, replica: 1
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -533.742060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.742060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.254169 (E_RNA)
where:
Base-Base interactions energy: -377.347
where: short stacking energy: -137.766
Base-Backbone interact. energy: -0.364
local terms energy: -156.543093
where:
bonds (distance) C4'-P energy: -31.660
bonds (distance) P-C4' energy: -31.538
flat angles C4'-P-C4' energy: -30.531
flat angles P-C4'-P energy: -21.829
tors. eta vs tors. theta energy: -40.984
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -512.939085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.939085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.246241 (E_RNA)
where:
Base-Base interactions energy: -349.042
where: short stacking energy: -141.389
Base-Backbone interact. energy: -1.241
local terms energy: -162.963093
where:
bonds (distance) C4'-P energy: -25.615
bonds (distance) P-C4' energy: -33.542
flat angles C4'-P-C4' energy: -35.575
flat angles P-C4'-P energy: -28.013
tors. eta vs tors. theta energy: -40.218
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -486.332023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.332023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.788041 (E_RNA)
where:
Base-Base interactions energy: -345.650
where: short stacking energy: -135.620
Base-Backbone interact. energy: -1.864
local terms energy: -141.274002
where:
bonds (distance) C4'-P energy: -26.935
bonds (distance) P-C4' energy: -29.114
flat angles C4'-P-C4' energy: -30.950
flat angles P-C4'-P energy: -16.758
tors. eta vs tors. theta energy: -37.518
Dist. restrs. and SS energy: 2.456 (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: 8
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -490.460836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.460836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.670363 (E_RNA)
where:
Base-Base interactions energy: -328.748
where: short stacking energy: -133.161
Base-Backbone interact. energy: 0.483
local terms energy: -162.405524
where:
bonds (distance) C4'-P energy: -34.769
bonds (distance) P-C4' energy: -29.169
flat angles C4'-P-C4' energy: -37.401
flat angles P-C4'-P energy: -21.648
tors. eta vs tors. theta energy: -39.418
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: 6
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -470.809615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.809615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.197083 (E_RNA)
where:
Base-Base interactions energy: -330.826
where: short stacking energy: -133.672
Base-Backbone interact. energy: -1.013
local terms energy: -140.358062
where:
bonds (distance) C4'-P energy: -29.255
bonds (distance) P-C4' energy: -27.214
flat angles C4'-P-C4' energy: -30.377
flat angles P-C4'-P energy: -19.084
tors. eta vs tors. theta energy: -34.428
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: 8, replica: 9
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -465.883337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.883337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.398904 (E_RNA)
where:
Base-Base interactions energy: -325.609
where: short stacking energy: -131.484
Base-Backbone interact. energy: 5.735
local terms energy: -146.525129
where:
bonds (distance) C4'-P energy: -25.084
bonds (distance) P-C4' energy: -36.027
flat angles C4'-P-C4' energy: -29.198
flat angles P-C4'-P energy: -20.464
tors. eta vs tors. theta energy: -35.752
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -418.072085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.072085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.282206 (E_RNA)
where:
Base-Base interactions energy: -302.718
where: short stacking energy: -109.807
Base-Backbone interact. energy: -0.961
local terms energy: -119.603127
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -28.351
flat angles C4'-P-C4' energy: -26.628
flat angles P-C4'-P energy: -18.708
tors. eta vs tors. theta energy: -17.553
Dist. restrs. and SS energy: 5.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -422.083473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.083473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.556798 (E_RNA)
where:
Base-Base interactions energy: -298.726
where: short stacking energy: -111.145
Base-Backbone interact. energy: -0.995
local terms energy: -122.835863
where:
bonds (distance) C4'-P energy: -30.121
bonds (distance) P-C4' energy: -32.757
flat angles C4'-P-C4' energy: -26.765
flat angles P-C4'-P energy: -11.039
tors. eta vs tors. theta energy: -22.154
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: 171
Temperature: 0.900000
Total energy: -558.566759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.566759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.986232 (E_RNA)
where:
Base-Base interactions energy: -377.229
where: short stacking energy: -162.369
Base-Backbone interact. energy: -1.228
local terms energy: -180.529004
where:
bonds (distance) C4'-P energy: -38.508
bonds (distance) P-C4' energy: -30.791
flat angles C4'-P-C4' energy: -38.589
flat angles P-C4'-P energy: -26.802
tors. eta vs tors. theta energy: -45.838
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -532.074017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.074017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.552767 (E_RNA)
where:
Base-Base interactions energy: -369.870
where: short stacking energy: -148.078
Base-Backbone interact. energy: -0.051
local terms energy: -162.632206
where:
bonds (distance) C4'-P energy: -29.005
bonds (distance) P-C4' energy: -37.220
flat angles C4'-P-C4' energy: -34.093
flat angles P-C4'-P energy: -22.121
tors. eta vs tors. theta energy: -40.194
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -524.809706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.809706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.610662 (E_RNA)
where:
Base-Base interactions energy: -353.132
where: short stacking energy: -142.117
Base-Backbone interact. energy: -1.005
local terms energy: -171.473694
where:
bonds (distance) C4'-P energy: -34.301
bonds (distance) P-C4' energy: -31.941
flat angles C4'-P-C4' energy: -36.579
flat angles P-C4'-P energy: -24.167
tors. eta vs tors. theta energy: -44.486
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: 4, replica: 10
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -515.167523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.167523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.494881 (E_RNA)
where:
Base-Base interactions energy: -358.420
where: short stacking energy: -143.965
Base-Backbone interact. energy: 1.042
local terms energy: -158.117433
where:
bonds (distance) C4'-P energy: -23.998
bonds (distance) P-C4' energy: -35.827
flat angles C4'-P-C4' energy: -37.975
flat angles P-C4'-P energy: -19.592
tors. eta vs tors. theta energy: -40.725
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: 2
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -513.397621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.397621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.125310 (E_RNA)
where:
Base-Base interactions energy: -358.258
where: short stacking energy: -146.840
Base-Backbone interact. energy: -1.574
local terms energy: -154.293485
where:
bonds (distance) C4'-P energy: -25.490
bonds (distance) P-C4' energy: -36.702
flat angles C4'-P-C4' energy: -33.174
flat angles P-C4'-P energy: -21.303
tors. eta vs tors. theta energy: -37.624
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -474.575509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.575509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.195589 (E_RNA)
where:
Base-Base interactions energy: -325.100
where: short stacking energy: -133.254
Base-Backbone interact. energy: -0.274
local terms energy: -149.820681
where:
bonds (distance) C4'-P energy: -27.870
bonds (distance) P-C4' energy: -25.107
flat angles C4'-P-C4' energy: -38.526
flat angles P-C4'-P energy: -20.468
tors. eta vs tors. theta energy: -37.850
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: 7, replica: 6
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -473.906701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.906701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.818656 (E_RNA)
where:
Base-Base interactions energy: -320.636
where: short stacking energy: -131.416
Base-Backbone interact. energy: -0.323
local terms energy: -153.860034
where:
bonds (distance) C4'-P energy: -34.504
bonds (distance) P-C4' energy: -27.617
flat angles C4'-P-C4' energy: -35.663
flat angles P-C4'-P energy: -18.689
tors. eta vs tors. theta energy: -37.387
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -449.201124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.201124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.311373 (E_RNA)
where:
Base-Base interactions energy: -311.002
where: short stacking energy: -122.471
Base-Backbone interact. energy: -0.277
local terms energy: -142.033064
where:
bonds (distance) C4'-P energy: -32.297
bonds (distance) P-C4' energy: -30.675
flat angles C4'-P-C4' energy: -30.414
flat angles P-C4'-P energy: -17.417
tors. eta vs tors. theta energy: -31.231
Dist. restrs. and SS energy: 4.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -460.754900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.754900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.716531 (E_RNA)
where:
Base-Base interactions energy: -322.944
where: short stacking energy: -126.539
Base-Backbone interact. energy: -1.150
local terms energy: -137.621991
where:
bonds (distance) C4'-P energy: -23.630
bonds (distance) P-C4' energy: -33.785
flat angles C4'-P-C4' energy: -26.903
flat angles P-C4'-P energy: -20.766
tors. eta vs tors. theta energy: -32.538
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -442.321428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.321428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.704995 (E_RNA)
where:
Base-Base interactions energy: -294.536
where: short stacking energy: -125.198
Base-Backbone interact. energy: -0.393
local terms energy: -147.776446
where:
bonds (distance) C4'-P energy: -32.643
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -32.587
flat angles P-C4'-P energy: -19.317
tors. eta vs tors. theta energy: -34.223
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: 172
Temperature: 0.900000
Total energy: -546.669625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.669625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.312722 (E_RNA)
where:
Base-Base interactions energy: -374.700
where: short stacking energy: -152.798
Base-Backbone interact. energy: -0.720
local terms energy: -171.892015
where:
bonds (distance) C4'-P energy: -26.139
bonds (distance) P-C4' energy: -34.269
flat angles C4'-P-C4' energy: -39.492
flat angles P-C4'-P energy: -23.499
tors. eta vs tors. theta energy: -48.493
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: 2, replica: 4
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -544.527836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.527836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.929646 (E_RNA)
where:
Base-Base interactions energy: -371.816
where: short stacking energy: -160.319
Base-Backbone interact. energy: 0.937
local terms energy: -174.051310
where:
bonds (distance) C4'-P energy: -36.225
bonds (distance) P-C4' energy: -31.938
flat angles C4'-P-C4' energy: -36.535
flat angles P-C4'-P energy: -27.820
tors. eta vs tors. theta energy: -41.534
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -522.839274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.839274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.480455 (E_RNA)
where:
Base-Base interactions energy: -360.026
where: short stacking energy: -146.182
Base-Backbone interact. energy: -0.412
local terms energy: -163.042369
where:
bonds (distance) C4'-P energy: -24.375
bonds (distance) P-C4' energy: -34.511
flat angles C4'-P-C4' energy: -39.381
flat angles P-C4'-P energy: -22.201
tors. eta vs tors. theta energy: -42.575
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -523.211640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.211640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.642226 (E_RNA)
where:
Base-Base interactions energy: -357.782
where: short stacking energy: -144.081
Base-Backbone interact. energy: -1.218
local terms energy: -164.642111
where:
bonds (distance) C4'-P energy: -25.291
bonds (distance) P-C4' energy: -34.001
flat angles C4'-P-C4' energy: -37.022
flat angles P-C4'-P energy: -24.812
tors. eta vs tors. theta energy: -43.515
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: 172
Temperature: 1.100000
Total energy: -492.947303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.947303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.651931 (E_RNA)
where:
Base-Base interactions energy: -343.794
where: short stacking energy: -138.381
Base-Backbone interact. energy: 1.748
local terms energy: -151.605545
where:
bonds (distance) C4'-P energy: -23.033
bonds (distance) P-C4' energy: -31.956
flat angles C4'-P-C4' energy: -31.766
flat angles P-C4'-P energy: -21.188
tors. eta vs tors. theta energy: -43.662
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -486.489038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.489038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.660444 (E_RNA)
where:
Base-Base interactions energy: -335.177
where: short stacking energy: -138.431
Base-Backbone interact. energy: 0.738
local terms energy: -152.220727
where:
bonds (distance) C4'-P energy: -23.396
bonds (distance) P-C4' energy: -28.803
flat angles C4'-P-C4' energy: -33.428
flat angles P-C4'-P energy: -23.664
tors. eta vs tors. theta energy: -42.930
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: 172
Temperature: 1.200000
Total energy: -446.377931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.377931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.072494 (E_RNA)
where:
Base-Base interactions energy: -304.788
where: short stacking energy: -107.016
Base-Backbone interact. energy: -0.086
local terms energy: -147.197880
where:
bonds (distance) C4'-P energy: -28.312
bonds (distance) P-C4' energy: -31.602
flat angles C4'-P-C4' energy: -36.450
flat angles P-C4'-P energy: -24.826
tors. eta vs tors. theta energy: -26.008
Dist. restrs. and SS energy: 5.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -456.698425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.698425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.263658 (E_RNA)
where:
Base-Base interactions energy: -312.124
where: short stacking energy: -124.676
Base-Backbone interact. energy: -0.641
local terms energy: -144.498988
where:
bonds (distance) C4'-P energy: -23.681
bonds (distance) P-C4' energy: -25.927
flat angles C4'-P-C4' energy: -38.060
flat angles P-C4'-P energy: -22.442
tors. eta vs tors. theta energy: -34.388
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -431.161002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.161002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.704012 (E_RNA)
where:
Base-Base interactions energy: -288.344
where: short stacking energy: -114.244
Base-Backbone interact. energy: -1.167
local terms energy: -142.193103
where:
bonds (distance) C4'-P energy: -26.722
bonds (distance) P-C4' energy: -33.482
flat angles C4'-P-C4' energy: -28.308
flat angles P-C4'-P energy: -20.045
tors. eta vs tors. theta energy: -33.636
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -404.697352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.697352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.927286 (E_RNA)
where:
Base-Base interactions energy: -273.221
where: short stacking energy: -102.383
Base-Backbone interact. energy: 1.309
local terms energy: -138.015539
where:
bonds (distance) C4'-P energy: -28.828
bonds (distance) P-C4' energy: -26.941
flat angles C4'-P-C4' energy: -32.686
flat angles P-C4'-P energy: -20.317
tors. eta vs tors. theta energy: -29.243
Dist. restrs. and SS energy: 5.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -559.949949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.949949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.678280 (E_RNA)
where:
Base-Base interactions energy: -384.182
where: short stacking energy: -152.057
Base-Backbone interact. energy: -0.347
local terms energy: -176.149623
where:
bonds (distance) C4'-P energy: -37.806
bonds (distance) P-C4' energy: -35.299
flat angles C4'-P-C4' energy: -37.625
flat angles P-C4'-P energy: -20.144
tors. eta vs tors. theta energy: -45.276
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -540.800376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.800376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.746569 (E_RNA)
where:
Base-Base interactions energy: -376.620
where: short stacking energy: -149.199
Base-Backbone interact. energy: -0.529
local terms energy: -164.596822
where:
bonds (distance) C4'-P energy: -34.760
bonds (distance) P-C4' energy: -27.150
flat angles C4'-P-C4' energy: -34.298
flat angles P-C4'-P energy: -23.915
tors. eta vs tors. theta energy: -44.473
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: 3, replica: 1
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -522.332373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.332373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.943485 (E_RNA)
where:
Base-Base interactions energy: -362.572
where: short stacking energy: -136.248
Base-Backbone interact. energy: -0.579
local terms energy: -159.792746
where:
bonds (distance) C4'-P energy: -33.611
bonds (distance) P-C4' energy: -36.176
flat angles C4'-P-C4' energy: -30.664
flat angles P-C4'-P energy: -18.840
tors. eta vs tors. theta energy: -40.503
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: 4, replica: 10
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -501.220414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.220414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.919443 (E_RNA)
where:
Base-Base interactions energy: -354.320
where: short stacking energy: -133.608
Base-Backbone interact. energy: 2.201
local terms energy: -149.800852
where:
bonds (distance) C4'-P energy: -20.672
bonds (distance) P-C4' energy: -31.557
flat angles C4'-P-C4' energy: -33.662
flat angles P-C4'-P energy: -26.623
tors. eta vs tors. theta energy: -37.287
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -494.737115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.737115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.342333 (E_RNA)
where:
Base-Base interactions energy: -338.125
where: short stacking energy: -135.165
Base-Backbone interact. energy: -0.423
local terms energy: -156.795017
where:
bonds (distance) C4'-P energy: -30.274
bonds (distance) P-C4' energy: -34.240
flat angles C4'-P-C4' energy: -31.744
flat angles P-C4'-P energy: -19.319
tors. eta vs tors. theta energy: -41.218
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -475.973899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.973899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.109438 (E_RNA)
where:
Base-Base interactions energy: -331.261
where: short stacking energy: -136.466
Base-Backbone interact. energy: -1.895
local terms energy: -142.952938
where:
bonds (distance) C4'-P energy: -33.394
bonds (distance) P-C4' energy: -30.012
flat angles C4'-P-C4' energy: -28.697
flat angles P-C4'-P energy: -16.324
tors. eta vs tors. theta energy: -34.526
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: 7, replica: 3
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -453.403360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.403360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.391326 (E_RNA)
where:
Base-Base interactions energy: -318.932
where: short stacking energy: -122.302
Base-Backbone interact. energy: -0.119
local terms energy: -135.340641
where:
bonds (distance) C4'-P energy: -24.767
bonds (distance) P-C4' energy: -29.067
flat angles C4'-P-C4' energy: -25.697
flat angles P-C4'-P energy: -24.447
tors. eta vs tors. theta energy: -31.364
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -446.428195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.428195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.695898 (E_RNA)
where:
Base-Base interactions energy: -315.477
where: short stacking energy: -118.143
Base-Backbone interact. energy: 0.642
local terms energy: -133.860770
where:
bonds (distance) C4'-P energy: -25.877
bonds (distance) P-C4' energy: -35.525
flat angles C4'-P-C4' energy: -27.175
flat angles P-C4'-P energy: -11.241
tors. eta vs tors. theta energy: -34.044
Dist. restrs. and SS energy: 2.268 (S_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: 173
Temperature: 1.300000
Total energy: -433.397785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.397785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.102588 (E_RNA)
where:
Base-Base interactions energy: -299.894
where: short stacking energy: -111.615
Base-Backbone interact. energy: -0.576
local terms energy: -133.632647
where:
bonds (distance) C4'-P energy: -27.602
bonds (distance) P-C4' energy: -33.741
flat angles C4'-P-C4' energy: -28.288
flat angles P-C4'-P energy: -9.533
tors. eta vs tors. theta energy: -34.468
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: 7
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -422.442498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.442498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.921540 (E_RNA)
where:
Base-Base interactions energy: -302.140
where: short stacking energy: -121.549
Base-Backbone interact. energy: -0.518
local terms energy: -120.263219
where:
bonds (distance) C4'-P energy: -19.339
bonds (distance) P-C4' energy: -28.446
flat angles C4'-P-C4' energy: -26.158
flat angles P-C4'-P energy: -15.675
tors. eta vs tors. theta energy: -30.644
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: 4
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -557.570295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.570295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.040237 (E_RNA)
where:
Base-Base interactions energy: -371.505
where: short stacking energy: -156.724
Base-Backbone interact. energy: -0.180
local terms energy: -186.354856
where:
bonds (distance) C4'-P energy: -39.148
bonds (distance) P-C4' energy: -36.708
flat angles C4'-P-C4' energy: -40.974
flat angles P-C4'-P energy: -25.542
tors. eta vs tors. theta energy: -43.983
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -540.892842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.892842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.017606 (E_RNA)
where:
Base-Base interactions energy: -365.551
where: short stacking energy: -153.606
Base-Backbone interact. energy: -0.547
local terms energy: -174.919585
where:
bonds (distance) C4'-P energy: -33.003
bonds (distance) P-C4' energy: -32.303
flat angles C4'-P-C4' energy: -41.646
flat angles P-C4'-P energy: -23.775
tors. eta vs tors. theta energy: -44.194
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: 10
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -509.187997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.187997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.209683 (E_RNA)
where:
Base-Base interactions energy: -358.993
where: short stacking energy: -136.274
Base-Backbone interact. energy: -0.466
local terms energy: -149.750379
where:
bonds (distance) C4'-P energy: -31.537
bonds (distance) P-C4' energy: -33.489
flat angles C4'-P-C4' energy: -23.060
flat angles P-C4'-P energy: -23.159
tors. eta vs tors. theta energy: -38.505
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -513.949619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.949619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.817280 (E_RNA)
where:
Base-Base interactions energy: -343.157
where: short stacking energy: -147.207
Base-Backbone interact. energy: -3.015
local terms energy: -168.645202
where:
bonds (distance) C4'-P energy: -36.562
bonds (distance) P-C4' energy: -30.110
flat angles C4'-P-C4' energy: -35.557
flat angles P-C4'-P energy: -22.728
tors. eta vs tors. theta energy: -43.689
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: 174
Temperature: 1.100000
Total energy: -499.678796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.678796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.925657 (E_RNA)
where:
Base-Base interactions energy: -342.686
where: short stacking energy: -126.660
Base-Backbone interact. energy: -1.461
local terms energy: -155.778131
where:
bonds (distance) C4'-P energy: -32.349
bonds (distance) P-C4' energy: -30.226
flat angles C4'-P-C4' energy: -32.612
flat angles P-C4'-P energy: -26.344
tors. eta vs tors. theta energy: -34.247
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -471.073646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.073646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.571968 (E_RNA)
where:
Base-Base interactions energy: -327.367
where: short stacking energy: -134.148
Base-Backbone interact. energy: -1.031
local terms energy: -143.173898
where:
bonds (distance) C4'-P energy: -30.211
bonds (distance) P-C4' energy: -28.854
flat angles C4'-P-C4' energy: -27.986
flat angles P-C4'-P energy: -21.068
tors. eta vs tors. theta energy: -35.056
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: 6
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -474.913693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.913693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.082125 (E_RNA)
where:
Base-Base interactions energy: -330.203
where: short stacking energy: -136.255
Base-Backbone interact. energy: -0.680
local terms energy: -145.198549
where:
bonds (distance) C4'-P energy: -28.874
bonds (distance) P-C4' energy: -29.352
flat angles C4'-P-C4' energy: -28.537
flat angles P-C4'-P energy: -19.841
tors. eta vs tors. theta energy: -38.595
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -444.941591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.941591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.127799 (E_RNA)
where:
Base-Base interactions energy: -309.821
where: short stacking energy: -129.485
Base-Backbone interact. energy: -0.177
local terms energy: -136.130182
where:
bonds (distance) C4'-P energy: -23.275
bonds (distance) P-C4' energy: -27.545
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -20.969
tors. eta vs tors. theta energy: -33.123
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: 9, replica: 9
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -448.473525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.473525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.038768 (E_RNA)
where:
Base-Base interactions energy: -315.989
where: short stacking energy: -122.378
Base-Backbone interact. energy: -0.805
local terms energy: -132.244758
where:
bonds (distance) C4'-P energy: -28.715
bonds (distance) P-C4' energy: -25.976
flat angles C4'-P-C4' energy: -31.030
flat angles P-C4'-P energy: -17.489
tors. eta vs tors. theta energy: -29.035
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: 10, replica: 7
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -425.115643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.115643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.353193 (E_RNA)
where:
Base-Base interactions energy: -296.249
where: short stacking energy: -103.068
Base-Backbone interact. energy: 0.086
local terms energy: -135.190429
where:
bonds (distance) C4'-P energy: -27.447
bonds (distance) P-C4' energy: -27.941
flat angles C4'-P-C4' energy: -32.097
flat angles P-C4'-P energy: -22.323
tors. eta vs tors. theta energy: -25.382
Dist. restrs. and SS energy: 6.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -557.648411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.648411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.396609 (E_RNA)
where:
Base-Base interactions energy: -377.146
where: short stacking energy: -160.304
Base-Backbone interact. energy: -0.367
local terms energy: -180.884181
where:
bonds (distance) C4'-P energy: -39.981
bonds (distance) P-C4' energy: -33.722
flat angles C4'-P-C4' energy: -37.879
flat angles P-C4'-P energy: -25.357
tors. eta vs tors. theta energy: -43.946
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -535.079071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.079071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.734942 (E_RNA)
where:
Base-Base interactions energy: -361.722
where: short stacking energy: -155.572
Base-Backbone interact. energy: -2.027
local terms energy: -171.985194
where:
bonds (distance) C4'-P energy: -28.692
bonds (distance) P-C4' energy: -36.663
flat angles C4'-P-C4' energy: -38.048
flat angles P-C4'-P energy: -25.823
tors. eta vs tors. theta energy: -42.759
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -519.697018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.697018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.249890 (E_RNA)
where:
Base-Base interactions energy: -351.655
where: short stacking energy: -140.484
Base-Backbone interact. energy: -0.182
local terms energy: -168.412990
where:
bonds (distance) C4'-P energy: -35.948
bonds (distance) P-C4' energy: -37.217
flat angles C4'-P-C4' energy: -34.872
flat angles P-C4'-P energy: -20.018
tors. eta vs tors. theta energy: -40.357
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: 1
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -512.457574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.457574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.256964 (E_RNA)
where:
Base-Base interactions energy: -362.060
where: short stacking energy: -145.555
Base-Backbone interact. energy: 0.369
local terms energy: -151.565818
where:
bonds (distance) C4'-P energy: -25.913
bonds (distance) P-C4' energy: -37.672
flat angles C4'-P-C4' energy: -33.442
flat angles P-C4'-P energy: -15.474
tors. eta vs tors. theta energy: -39.065
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -501.367145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.367145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.931138 (E_RNA)
where:
Base-Base interactions energy: -351.131
where: short stacking energy: -140.736
Base-Backbone interact. energy: -0.874
local terms energy: -149.925848
where:
bonds (distance) C4'-P energy: -27.906
bonds (distance) P-C4' energy: -29.536
flat angles C4'-P-C4' energy: -32.016
flat angles P-C4'-P energy: -22.106
tors. eta vs tors. theta energy: -38.362
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -477.884852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.884852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.676255 (E_RNA)
where:
Base-Base interactions energy: -321.097
where: short stacking energy: -126.784
Base-Backbone interact. energy: 0.364
local terms energy: -157.943902
where:
bonds (distance) C4'-P energy: -22.751
bonds (distance) P-C4' energy: -36.262
flat angles C4'-P-C4' energy: -34.072
flat angles P-C4'-P energy: -23.213
tors. eta vs tors. theta energy: -41.645
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -463.570727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.570727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.658071 (E_RNA)
where:
Base-Base interactions energy: -321.992
where: short stacking energy: -139.105
Base-Backbone interact. energy: -0.455
local terms energy: -143.211722
where:
bonds (distance) C4'-P energy: -23.233
bonds (distance) P-C4' energy: -29.947
flat angles C4'-P-C4' energy: -35.743
flat angles P-C4'-P energy: -16.753
tors. eta vs tors. theta energy: -37.536
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -484.422316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.422316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.105449 (E_RNA)
where:
Base-Base interactions energy: -334.949
where: short stacking energy: -129.147
Base-Backbone interact. energy: -0.992
local terms energy: -149.165181
where:
bonds (distance) C4'-P energy: -30.302
bonds (distance) P-C4' energy: -29.874
flat angles C4'-P-C4' energy: -33.838
flat angles P-C4'-P energy: -20.141
tors. eta vs tors. theta energy: -35.010
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -422.526048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.526048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.738187 (E_RNA)
where:
Base-Base interactions energy: -294.421
where: short stacking energy: -118.193
Base-Backbone interact. energy: -1.265
local terms energy: -127.052061
where:
bonds (distance) C4'-P energy: -30.875
bonds (distance) P-C4' energy: -15.301
flat angles C4'-P-C4' energy: -30.650
flat angles P-C4'-P energy: -19.850
tors. eta vs tors. theta energy: -30.376
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: 7
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -451.851166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.851166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.375758 (E_RNA)
where:
Base-Base interactions energy: -324.937
where: short stacking energy: -120.577
Base-Backbone interact. energy: 3.475
local terms energy: -130.913672
where:
bonds (distance) C4'-P energy: -25.079
bonds (distance) P-C4' energy: -26.734
flat angles C4'-P-C4' energy: -36.550
flat angles P-C4'-P energy: -4.622
tors. eta vs tors. theta energy: -37.928
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: 4
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -542.298198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.298198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.208713 (E_RNA)
where:
Base-Base interactions energy: -370.343
where: short stacking energy: -158.791
Base-Backbone interact. energy: 0.522
local terms energy: -173.388229
where:
bonds (distance) C4'-P energy: -37.564
bonds (distance) P-C4' energy: -32.082
flat angles C4'-P-C4' energy: -35.905
flat angles P-C4'-P energy: -21.693
tors. eta vs tors. theta energy: -46.144
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -539.371238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.371238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.127744 (E_RNA)
where:
Base-Base interactions energy: -374.103
where: short stacking energy: -145.149
Base-Backbone interact. energy: -0.689
local terms energy: -165.335675
where:
bonds (distance) C4'-P energy: -30.439
bonds (distance) P-C4' energy: -33.206
flat angles C4'-P-C4' energy: -38.272
flat angles P-C4'-P energy: -21.709
tors. eta vs tors. theta energy: -41.710
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -528.362039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.362039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.768085 (E_RNA)
where:
Base-Base interactions energy: -354.406
where: short stacking energy: -146.507
Base-Backbone interact. energy: 3.162
local terms energy: -177.524298
where:
bonds (distance) C4'-P energy: -35.792
bonds (distance) P-C4' energy: -33.625
flat angles C4'-P-C4' energy: -37.941
flat angles P-C4'-P energy: -27.931
tors. eta vs tors. theta energy: -42.235
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: 4, replica: 10
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -513.048229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.048229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.373337 (E_RNA)
where:
Base-Base interactions energy: -362.569
where: short stacking energy: -156.562
Base-Backbone interact. energy: -1.109
local terms energy: -149.695179
where:
bonds (distance) C4'-P energy: -28.105
bonds (distance) P-C4' energy: -35.589
flat angles C4'-P-C4' energy: -32.967
flat angles P-C4'-P energy: -11.050
tors. eta vs tors. theta energy: -41.984
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -514.519689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.519689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.763516 (E_RNA)
where:
Base-Base interactions energy: -358.081
where: short stacking energy: -151.293
Base-Backbone interact. energy: -0.060
local terms energy: -156.622538
where:
bonds (distance) C4'-P energy: -25.426
bonds (distance) P-C4' energy: -29.828
flat angles C4'-P-C4' energy: -35.247
flat angles P-C4'-P energy: -23.577
tors. eta vs tors. theta energy: -42.545
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: 2
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -490.857061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.857061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.491326 (E_RNA)
where:
Base-Base interactions energy: -347.887
where: short stacking energy: -135.985
Base-Backbone interact. energy: -0.223
local terms energy: -143.381917
where:
bonds (distance) C4'-P energy: -30.263
bonds (distance) P-C4' energy: -27.327
flat angles C4'-P-C4' energy: -31.587
flat angles P-C4'-P energy: -14.754
tors. eta vs tors. theta energy: -39.451
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: 7, replica: 9
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -484.276752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.276752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.468641 (E_RNA)
where:
Base-Base interactions energy: -338.308
where: short stacking energy: -139.102
Base-Backbone interact. energy: 1.487
local terms energy: -147.647629
where:
bonds (distance) C4'-P energy: -31.847
bonds (distance) P-C4' energy: -27.913
flat angles C4'-P-C4' energy: -26.203
flat angles P-C4'-P energy: -18.965
tors. eta vs tors. theta energy: -42.720
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -449.928877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.928877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.378261 (E_RNA)
where:
Base-Base interactions energy: -313.023
where: short stacking energy: -123.762
Base-Backbone interact. energy: -1.212
local terms energy: -137.143210
where:
bonds (distance) C4'-P energy: -24.408
bonds (distance) P-C4' energy: -32.013
flat angles C4'-P-C4' energy: -30.654
flat angles P-C4'-P energy: -17.221
tors. eta vs tors. theta energy: -32.848
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -428.811650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.811650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.038463 (E_RNA)
where:
Base-Base interactions energy: -296.840
where: short stacking energy: -103.405
Base-Backbone interact. energy: -0.652
local terms energy: -132.545776
where:
bonds (distance) C4'-P energy: -31.597
bonds (distance) P-C4' energy: -27.445
flat angles C4'-P-C4' energy: -30.328
flat angles P-C4'-P energy: -11.706
tors. eta vs tors. theta energy: -31.471
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -423.815419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.815419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.643419 (E_RNA)
where:
Base-Base interactions energy: -288.986
where: short stacking energy: -113.736
Base-Backbone interact. energy: -1.029
local terms energy: -134.628621
where:
bonds (distance) C4'-P energy: -26.728
bonds (distance) P-C4' energy: -26.247
flat angles C4'-P-C4' energy: -27.933
flat angles P-C4'-P energy: -23.912
tors. eta vs tors. theta energy: -29.809
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: 1, replica: 4
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -548.453107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.453107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.281731 (E_RNA)
where:
Base-Base interactions energy: -380.393
where: short stacking energy: -155.962
Base-Backbone interact. energy: 2.091
local terms energy: -170.980442
where:
bonds (distance) C4'-P energy: -36.776
bonds (distance) P-C4' energy: -31.857
flat angles C4'-P-C4' energy: -40.772
flat angles P-C4'-P energy: -20.902
tors. eta vs tors. theta energy: -40.673
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: 2, replica: 1
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -539.634073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.634073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.039744 (E_RNA)
where:
Base-Base interactions energy: -371.174
where: short stacking energy: -153.346
Base-Backbone interact. energy: -0.483
local terms energy: -168.382634
where:
bonds (distance) C4'-P energy: -37.185
bonds (distance) P-C4' energy: -33.010
flat angles C4'-P-C4' energy: -33.674
flat angles P-C4'-P energy: -25.141
tors. eta vs tors. theta energy: -39.373
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -524.370117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.370117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.678713 (E_RNA)
where:
Base-Base interactions energy: -353.559
where: short stacking energy: -145.720
Base-Backbone interact. energy: -1.963
local terms energy: -169.157055
where:
bonds (distance) C4'-P energy: -34.505
bonds (distance) P-C4' energy: -38.632
flat angles C4'-P-C4' energy: -38.217
flat angles P-C4'-P energy: -14.176
tors. eta vs tors. theta energy: -43.628
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: 10
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -505.858888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.858888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.286503 (E_RNA)
where:
Base-Base interactions energy: -353.329
where: short stacking energy: -151.870
Base-Backbone interact. energy: -0.309
local terms energy: -152.648267
where:
bonds (distance) C4'-P energy: -32.798
bonds (distance) P-C4' energy: -28.700
flat angles C4'-P-C4' energy: -33.576
flat angles P-C4'-P energy: -19.134
tors. eta vs tors. theta energy: -38.440
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -505.272915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.272915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.722333 (E_RNA)
where:
Base-Base interactions energy: -350.963
where: short stacking energy: -147.335
Base-Backbone interact. energy: -0.313
local terms energy: -154.446436
where:
bonds (distance) C4'-P energy: -27.024
bonds (distance) P-C4' energy: -30.969
flat angles C4'-P-C4' energy: -31.413
flat angles P-C4'-P energy: -23.147
tors. eta vs tors. theta energy: -41.893
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: 6, replica: 2
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -482.813758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.813758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.136239 (E_RNA)
where:
Base-Base interactions energy: -328.366
where: short stacking energy: -132.949
Base-Backbone interact. energy: -0.521
local terms energy: -154.249086
where:
bonds (distance) C4'-P energy: -32.586
bonds (distance) P-C4' energy: -33.185
flat angles C4'-P-C4' energy: -29.459
flat angles P-C4'-P energy: -21.962
tors. eta vs tors. theta energy: -37.058
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -472.627194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.627194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.818598 (E_RNA)
where:
Base-Base interactions energy: -334.698
where: short stacking energy: -133.194
Base-Backbone interact. energy: 0.023
local terms energy: -138.143361
where:
bonds (distance) C4'-P energy: -25.880
bonds (distance) P-C4' energy: -27.918
flat angles C4'-P-C4' energy: -32.609
flat angles P-C4'-P energy: -18.261
tors. eta vs tors. theta energy: -33.474
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -464.007571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.007571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.607898 (E_RNA)
where:
Base-Base interactions energy: -313.671
where: short stacking energy: -127.339
Base-Backbone interact. energy: -2.656
local terms energy: -148.281474
where:
bonds (distance) C4'-P energy: -27.847
bonds (distance) P-C4' energy: -29.841
flat angles C4'-P-C4' energy: -35.416
flat angles P-C4'-P energy: -17.074
tors. eta vs tors. theta energy: -38.104
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: 9, replica: 7
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -426.147193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.147193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.505852 (E_RNA)
where:
Base-Base interactions energy: -298.966
where: short stacking energy: -113.531
Base-Backbone interact. energy: -1.486
local terms energy: -126.053091
where:
bonds (distance) C4'-P energy: -30.183
bonds (distance) P-C4' energy: -26.364
flat angles C4'-P-C4' energy: -23.732
flat angles P-C4'-P energy: -14.160
tors. eta vs tors. theta energy: -31.615
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -416.387448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.387448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.135245 (E_RNA)
where:
Base-Base interactions energy: -282.467
where: short stacking energy: -107.795
Base-Backbone interact. energy: -0.444
local terms energy: -134.224723
where:
bonds (distance) C4'-P energy: -32.839
bonds (distance) P-C4' energy: -20.371
flat angles C4'-P-C4' energy: -29.906
flat angles P-C4'-P energy: -19.724
tors. eta vs tors. theta energy: -31.385
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: 1, replica: 4
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -547.389048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.389048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.296681 (E_RNA)
where:
Base-Base interactions energy: -380.277
where: short stacking energy: -151.854
Base-Backbone interact. energy: -1.157
local terms energy: -166.862660
where:
bonds (distance) C4'-P energy: -27.119
bonds (distance) P-C4' energy: -36.078
flat angles C4'-P-C4' energy: -33.474
flat angles P-C4'-P energy: -23.571
tors. eta vs tors. theta energy: -46.621
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -544.468797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.468797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.056410 (E_RNA)
where:
Base-Base interactions energy: -371.367
where: short stacking energy: -146.334
Base-Backbone interact. energy: -0.558
local terms energy: -173.131850
where:
bonds (distance) C4'-P energy: -26.798
bonds (distance) P-C4' energy: -36.987
flat angles C4'-P-C4' energy: -38.126
flat angles P-C4'-P energy: -20.485
tors. eta vs tors. theta energy: -50.736
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -532.856757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.856757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.322471 (E_RNA)
where:
Base-Base interactions energy: -363.109
where: short stacking energy: -150.551
Base-Backbone interact. energy: -0.911
local terms energy: -169.302513
where:
bonds (distance) C4'-P energy: -37.151
bonds (distance) P-C4' energy: -32.771
flat angles C4'-P-C4' energy: -33.863
flat angles P-C4'-P energy: -21.523
tors. eta vs tors. theta energy: -43.995
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: 178
Temperature: 1.050000
Total energy: -526.771463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.771463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.013569 (E_RNA)
where:
Base-Base interactions energy: -353.153
where: short stacking energy: -145.604
Base-Backbone interact. energy: -0.595
local terms energy: -173.265664
where:
bonds (distance) C4'-P energy: -26.555
bonds (distance) P-C4' energy: -33.830
flat angles C4'-P-C4' energy: -41.719
flat angles P-C4'-P energy: -28.575
tors. eta vs tors. theta energy: -42.587
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -506.723943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.723943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.955827 (E_RNA)
where:
Base-Base interactions energy: -348.471
where: short stacking energy: -138.902
Base-Backbone interact. energy: -0.521
local terms energy: -157.963684
where:
bonds (distance) C4'-P energy: -29.387
bonds (distance) P-C4' energy: -32.032
flat angles C4'-P-C4' energy: -28.200
flat angles P-C4'-P energy: -25.343
tors. eta vs tors. theta energy: -43.003
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -513.176881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.176881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.268070 (E_RNA)
where:
Base-Base interactions energy: -350.971
where: short stacking energy: -140.139
Base-Backbone interact. energy: -1.772
local terms energy: -160.524544
where:
bonds (distance) C4'-P energy: -28.742
bonds (distance) P-C4' energy: -33.360
flat angles C4'-P-C4' energy: -37.503
flat angles P-C4'-P energy: -22.361
tors. eta vs tors. theta energy: -38.559
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: 8
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -465.698324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.698324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.057113 (E_RNA)
where:
Base-Base interactions energy: -312.181
where: short stacking energy: -120.782
Base-Backbone interact. energy: 0.351
local terms energy: -154.227259
where:
bonds (distance) C4'-P energy: -30.401
bonds (distance) P-C4' energy: -34.225
flat angles C4'-P-C4' energy: -33.855
flat angles P-C4'-P energy: -23.496
tors. eta vs tors. theta energy: -32.250
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: 8, replica: 9
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -461.292146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.292146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.889299 (E_RNA)
where:
Base-Base interactions energy: -327.860
where: short stacking energy: -125.063
Base-Backbone interact. energy: -0.141
local terms energy: -133.887733
where:
bonds (distance) C4'-P energy: -25.036
bonds (distance) P-C4' energy: -28.140
flat angles C4'-P-C4' energy: -32.051
flat angles P-C4'-P energy: -14.520
tors. eta vs tors. theta energy: -34.141
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -427.403339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.403339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.767135 (E_RNA)
where:
Base-Base interactions energy: -300.277
where: short stacking energy: -115.568
Base-Backbone interact. energy: -0.413
local terms energy: -127.076745
where:
bonds (distance) C4'-P energy: -24.518
bonds (distance) P-C4' energy: -27.021
flat angles C4'-P-C4' energy: -28.660
flat angles P-C4'-P energy: -17.606
tors. eta vs tors. theta energy: -29.272
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: 10, replica: 7
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -427.543583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.543583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.809849 (E_RNA)
where:
Base-Base interactions energy: -298.444
where: short stacking energy: -100.021
Base-Backbone interact. energy: 0.416
local terms energy: -129.782275
where:
bonds (distance) C4'-P energy: -23.603
bonds (distance) P-C4' energy: -26.683
flat angles C4'-P-C4' energy: -23.688
flat angles P-C4'-P energy: -22.036
tors. eta vs tors. theta energy: -33.772
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: 1, replica: 4
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -569.565012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.565012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.961315 (E_RNA)
where:
Base-Base interactions energy: -398.858
where: short stacking energy: -170.276
Base-Backbone interact. energy: -0.540
local terms energy: -170.563858
where:
bonds (distance) C4'-P energy: -27.258
bonds (distance) P-C4' energy: -39.615
flat angles C4'-P-C4' energy: -37.069
flat angles P-C4'-P energy: -22.384
tors. eta vs tors. theta energy: -44.238
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: 2, replica: 1
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -541.720046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.720046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.085946 (E_RNA)
where:
Base-Base interactions energy: -375.825
where: short stacking energy: -147.206
Base-Backbone interact. energy: -1.698
local terms energy: -164.562979
where:
bonds (distance) C4'-P energy: -28.773
bonds (distance) P-C4' energy: -35.511
flat angles C4'-P-C4' energy: -32.592
flat angles P-C4'-P energy: -22.692
tors. eta vs tors. theta energy: -44.996
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -523.211288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.211288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.786051 (E_RNA)
where:
Base-Base interactions energy: -365.009
where: short stacking energy: -152.517
Base-Backbone interact. energy: -0.530
local terms energy: -158.246907
where:
bonds (distance) C4'-P energy: -34.968
bonds (distance) P-C4' energy: -32.335
flat angles C4'-P-C4' energy: -32.850
flat angles P-C4'-P energy: -17.163
tors. eta vs tors. theta energy: -40.931
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: 179
Temperature: 1.050000
Total energy: -524.578987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.578987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.923561 (E_RNA)
where:
Base-Base interactions energy: -361.902
where: short stacking energy: -148.004
Base-Backbone interact. energy: 1.870
local terms energy: -164.891607
where:
bonds (distance) C4'-P energy: -37.160
bonds (distance) P-C4' energy: -30.307
flat angles C4'-P-C4' energy: -32.970
flat angles P-C4'-P energy: -21.271
tors. eta vs tors. theta energy: -43.183
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: 5
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -505.299812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.299812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.905742 (E_RNA)
where:
Base-Base interactions energy: -350.727
where: short stacking energy: -146.132
Base-Backbone interact. energy: -1.338
local terms energy: -153.840748
where:
bonds (distance) C4'-P energy: -28.561
bonds (distance) P-C4' energy: -33.836
flat angles C4'-P-C4' energy: -29.405
flat angles P-C4'-P energy: -24.111
tors. eta vs tors. theta energy: -37.928
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: 6, replica: 8
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -490.715435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.715435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.839181 (E_RNA)
where:
Base-Base interactions energy: -347.384
where: short stacking energy: -140.872
Base-Backbone interact. energy: -1.073
local terms energy: -142.381922
where:
bonds (distance) C4'-P energy: -20.290
bonds (distance) P-C4' energy: -33.091
flat angles C4'-P-C4' energy: -36.323
flat angles P-C4'-P energy: -16.196
tors. eta vs tors. theta energy: -36.482
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: 2
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -480.648997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.648997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.305018 (E_RNA)
where:
Base-Base interactions energy: -328.397
where: short stacking energy: -121.993
Base-Backbone interact. energy: 0.017
local terms energy: -152.924500
where:
bonds (distance) C4'-P energy: -28.744
bonds (distance) P-C4' energy: -29.137
flat angles C4'-P-C4' energy: -36.012
flat angles P-C4'-P energy: -24.358
tors. eta vs tors. theta energy: -34.673
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: 9
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -459.147517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.147517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.209653 (E_RNA)
where:
Base-Base interactions energy: -317.968
where: short stacking energy: -124.859
Base-Backbone interact. energy: 1.477
local terms energy: -143.718908
where:
bonds (distance) C4'-P energy: -34.939
bonds (distance) P-C4' energy: -25.460
flat angles C4'-P-C4' energy: -24.124
flat angles P-C4'-P energy: -23.890
tors. eta vs tors. theta energy: -35.305
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: 9, replica: 3
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -451.024568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.024568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.412558 (E_RNA)
where:
Base-Base interactions energy: -324.731
where: short stacking energy: -125.461
Base-Backbone interact. energy: -0.629
local terms energy: -126.053306
where:
bonds (distance) C4'-P energy: -28.432
bonds (distance) P-C4' energy: -30.466
flat angles C4'-P-C4' energy: -24.192
flat angles P-C4'-P energy: -11.464
tors. eta vs tors. theta energy: -31.499
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -417.536610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.536610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.087872 (E_RNA)
where:
Base-Base interactions energy: -281.476
where: short stacking energy: -106.752
Base-Backbone interact. energy: 1.256
local terms energy: -137.867556
where:
bonds (distance) C4'-P energy: -29.002
bonds (distance) P-C4' energy: -36.268
flat angles C4'-P-C4' energy: -28.553
flat angles P-C4'-P energy: -21.787
tors. eta vs tors. theta energy: -22.259
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: 4
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -560.931980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.931980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.480034 (E_RNA)
where:
Base-Base interactions energy: -394.902
where: short stacking energy: -151.490
Base-Backbone interact. energy: -1.349
local terms energy: -165.229047
where:
bonds (distance) C4'-P energy: -32.526
bonds (distance) P-C4' energy: -35.080
flat angles C4'-P-C4' energy: -36.816
flat angles P-C4'-P energy: -19.759
tors. eta vs tors. theta energy: -41.047
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -530.805669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.805669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.249606 (E_RNA)
where:
Base-Base interactions energy: -364.849
where: short stacking energy: -151.900
Base-Backbone interact. energy: -1.227
local terms energy: -165.174366
where:
bonds (distance) C4'-P energy: -26.443
bonds (distance) P-C4' energy: -37.593
flat angles C4'-P-C4' energy: -35.587
flat angles P-C4'-P energy: -19.191
tors. eta vs tors. theta energy: -46.360
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -517.084440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.084440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.719546 (E_RNA)
where:
Base-Base interactions energy: -357.299
where: short stacking energy: -151.990
Base-Backbone interact. energy: -0.976
local terms energy: -159.444633
where:
bonds (distance) C4'-P energy: -27.057
bonds (distance) P-C4' energy: -33.737
flat angles C4'-P-C4' energy: -33.531
flat angles P-C4'-P energy: -18.936
tors. eta vs tors. theta energy: -46.183
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -508.735837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.735837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.713467 (E_RNA)
where:
Base-Base interactions energy: -343.005
where: short stacking energy: -145.631
Base-Backbone interact. energy: -0.547
local terms energy: -166.161507
where:
bonds (distance) C4'-P energy: -33.263
bonds (distance) P-C4' energy: -31.435
flat angles C4'-P-C4' energy: -40.669
flat angles P-C4'-P energy: -22.248
tors. eta vs tors. theta energy: -38.547
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -486.808357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.808357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.202849 (E_RNA)
where:
Base-Base interactions energy: -335.240
where: short stacking energy: -131.616
Base-Backbone interact. energy: -0.525
local terms energy: -151.437922
where:
bonds (distance) C4'-P energy: -27.031
bonds (distance) P-C4' energy: -32.256
flat angles C4'-P-C4' energy: -36.444
flat angles P-C4'-P energy: -19.338
tors. eta vs tors. theta energy: -36.368
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -494.876013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.876013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.354937 (E_RNA)
where:
Base-Base interactions energy: -347.752
where: short stacking energy: -142.382
Base-Backbone interact. energy: -1.312
local terms energy: -146.290828
where:
bonds (distance) C4'-P energy: -25.352
bonds (distance) P-C4' energy: -29.680
flat angles C4'-P-C4' energy: -31.841
flat angles P-C4'-P energy: -22.092
tors. eta vs tors. theta energy: -37.326
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: 2
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -481.217847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.217847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.857112 (E_RNA)
where:
Base-Base interactions energy: -330.278
where: short stacking energy: -137.896
Base-Backbone interact. energy: 1.933
local terms energy: -153.512783
where:
bonds (distance) C4'-P energy: -30.108
bonds (distance) P-C4' energy: -31.186
flat angles C4'-P-C4' energy: -33.828
flat angles P-C4'-P energy: -21.352
tors. eta vs tors. theta energy: -37.040
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: 8, replica: 9
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -474.133328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.133328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.722767 (E_RNA)
where:
Base-Base interactions energy: -335.587
where: short stacking energy: -140.177
Base-Backbone interact. energy: -0.846
local terms energy: -138.289765
where:
bonds (distance) C4'-P energy: -19.552
bonds (distance) P-C4' energy: -30.386
flat angles C4'-P-C4' energy: -32.408
flat angles P-C4'-P energy: -18.111
tors. eta vs tors. theta energy: -37.833
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: 9, replica: 7
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -432.775540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.775540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.207643 (E_RNA)
where:
Base-Base interactions energy: -303.382
where: short stacking energy: -108.155
Base-Backbone interact. energy: -0.914
local terms energy: -128.911415
where:
bonds (distance) C4'-P energy: -29.839
bonds (distance) P-C4' energy: -27.507
flat angles C4'-P-C4' energy: -25.344
flat angles P-C4'-P energy: -16.810
tors. eta vs tors. theta energy: -29.412
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: 3
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -410.460000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.460000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.828384 (E_RNA)
where:
Base-Base interactions energy: -293.278
where: short stacking energy: -106.776
Base-Backbone interact. energy: 3.000
local terms energy: -120.550392
where:
bonds (distance) C4'-P energy: -23.099
bonds (distance) P-C4' energy: -31.924
flat angles C4'-P-C4' energy: -24.841
flat angles P-C4'-P energy: -13.004
tors. eta vs tors. theta energy: -27.683
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: 4
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -554.117115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.117115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.773236 (E_RNA)
where:
Base-Base interactions energy: -388.935
where: short stacking energy: -155.226
Base-Backbone interact. energy: -0.341
local terms energy: -165.497289
where:
bonds (distance) C4'-P energy: -35.527
bonds (distance) P-C4' energy: -31.342
flat angles C4'-P-C4' energy: -36.026
flat angles P-C4'-P energy: -21.852
tors. eta vs tors. theta energy: -40.750
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: 2, replica: 10
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -538.968672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.968672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.024860 (E_RNA)
where:
Base-Base interactions energy: -378.083
where: short stacking energy: -148.454
Base-Backbone interact. energy: -0.682
local terms energy: -160.259784
where:
bonds (distance) C4'-P energy: -21.585
bonds (distance) P-C4' energy: -30.915
flat angles C4'-P-C4' energy: -38.498
flat angles P-C4'-P energy: -24.492
tors. eta vs tors. theta energy: -44.769
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: 3, replica: 1
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -536.914073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.914073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.909624 (E_RNA)
where:
Base-Base interactions energy: -377.992
where: short stacking energy: -146.679
Base-Backbone interact. energy: 0.550
local terms energy: -160.467352
where:
bonds (distance) C4'-P energy: -33.311
bonds (distance) P-C4' energy: -33.748
flat angles C4'-P-C4' energy: -26.581
flat angles P-C4'-P energy: -21.387
tors. eta vs tors. theta energy: -45.440
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: 4, replica: 8
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -501.070523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.070523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.785748 (E_RNA)
where:
Base-Base interactions energy: -345.367
where: short stacking energy: -137.648
Base-Backbone interact. energy: -0.947
local terms energy: -155.471473
where:
bonds (distance) C4'-P energy: -31.793
bonds (distance) P-C4' energy: -36.126
flat angles C4'-P-C4' energy: -32.455
flat angles P-C4'-P energy: -16.932
tors. eta vs tors. theta energy: -38.166
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: 181
Temperature: 1.100000
Total energy: -508.015190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.015190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.538444 (E_RNA)
where:
Base-Base interactions energy: -355.312
where: short stacking energy: -147.595
Base-Backbone interact. energy: -0.421
local terms energy: -152.805514
where:
bonds (distance) C4'-P energy: -27.825
bonds (distance) P-C4' energy: -25.943
flat angles C4'-P-C4' energy: -36.600
flat angles P-C4'-P energy: -23.084
tors. eta vs tors. theta energy: -39.353
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: 6, replica: 2
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -493.010448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.010448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.322582 (E_RNA)
where:
Base-Base interactions energy: -338.441
where: short stacking energy: -133.221
Base-Backbone interact. energy: -2.249
local terms energy: -152.632201
where:
bonds (distance) C4'-P energy: -31.979
bonds (distance) P-C4' energy: -31.837
flat angles C4'-P-C4' energy: -30.170
flat angles P-C4'-P energy: -18.211
tors. eta vs tors. theta energy: -40.435
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -470.065881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.065881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.210957 (E_RNA)
where:
Base-Base interactions energy: -328.021
where: short stacking energy: -126.062
Base-Backbone interact. energy: 0.629
local terms energy: -142.819409
where:
bonds (distance) C4'-P energy: -29.467
bonds (distance) P-C4' energy: -23.497
flat angles C4'-P-C4' energy: -32.546
flat angles P-C4'-P energy: -21.977
tors. eta vs tors. theta energy: -35.333
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: 8, replica: 7
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -429.008351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.008351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.141830 (E_RNA)
where:
Base-Base interactions energy: -298.046
where: short stacking energy: -109.085
Base-Backbone interact. energy: -0.606
local terms energy: -132.489019
where:
bonds (distance) C4'-P energy: -21.289
bonds (distance) P-C4' energy: -26.911
flat angles C4'-P-C4' energy: -32.919
flat angles P-C4'-P energy: -21.120
tors. eta vs tors. theta energy: -30.250
Dist. restrs. and SS energy: 2.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -446.267489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.267489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.660241 (E_RNA)
where:
Base-Base interactions energy: -304.385
where: short stacking energy: -122.822
Base-Backbone interact. energy: -0.547
local terms energy: -141.728039
where:
bonds (distance) C4'-P energy: -25.783
bonds (distance) P-C4' energy: -34.164
flat angles C4'-P-C4' energy: -28.250
flat angles P-C4'-P energy: -19.167
tors. eta vs tors. theta energy: -34.365
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: 3
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -446.951692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.951692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.539411 (E_RNA)
where:
Base-Base interactions energy: -320.167
where: short stacking energy: -134.387
Base-Backbone interact. energy: 1.008
local terms energy: -128.380775
where:
bonds (distance) C4'-P energy: -27.728
bonds (distance) P-C4' energy: -23.433
flat angles C4'-P-C4' energy: -27.208
flat angles P-C4'-P energy: -17.524
tors. eta vs tors. theta energy: -32.489
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -564.167364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.167364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.541303 (E_RNA)
where:
Base-Base interactions energy: -391.518
where: short stacking energy: -155.809
Base-Backbone interact. energy: 0.131
local terms energy: -173.154429
where:
bonds (distance) C4'-P energy: -30.108
bonds (distance) P-C4' energy: -36.226
flat angles C4'-P-C4' energy: -35.594
flat angles P-C4'-P energy: -27.260
tors. eta vs tors. theta energy: -43.966
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: 10
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -538.350826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.350826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.541274 (E_RNA)
where:
Base-Base interactions energy: -371.616
where: short stacking energy: -150.537
Base-Backbone interact. energy: -0.245
local terms energy: -166.679682
where:
bonds (distance) C4'-P energy: -33.059
bonds (distance) P-C4' energy: -30.304
flat angles C4'-P-C4' energy: -37.016
flat angles P-C4'-P energy: -26.070
tors. eta vs tors. theta energy: -40.230
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -548.486119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.486119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.925802 (E_RNA)
where:
Base-Base interactions energy: -382.865
where: short stacking energy: -156.043
Base-Backbone interact. energy: 0.553
local terms energy: -166.613684
where:
bonds (distance) C4'-P energy: -33.241
bonds (distance) P-C4' energy: -29.023
flat angles C4'-P-C4' energy: -37.360
flat angles P-C4'-P energy: -24.226
tors. eta vs tors. theta energy: -42.763
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: 182
Temperature: 1.050000
Total energy: -503.199427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.199427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.451905 (E_RNA)
where:
Base-Base interactions energy: -334.173
where: short stacking energy: -125.469
Base-Backbone interact. energy: -0.306
local terms energy: -168.973037
where:
bonds (distance) C4'-P energy: -34.533
bonds (distance) P-C4' energy: -36.920
flat angles C4'-P-C4' energy: -36.345
flat angles P-C4'-P energy: -25.514
tors. eta vs tors. theta energy: -35.661
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: 6
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -511.596652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.596652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.161007 (E_RNA)
where:
Base-Base interactions energy: -351.583
where: short stacking energy: -134.090
Base-Backbone interact. energy: 1.813
local terms energy: -162.391148
where:
bonds (distance) C4'-P energy: -33.660
bonds (distance) P-C4' energy: -29.261
flat angles C4'-P-C4' energy: -30.998
flat angles P-C4'-P energy: -23.538
tors. eta vs tors. theta energy: -44.934
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -486.507643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.507643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.995352 (E_RNA)
where:
Base-Base interactions energy: -340.540
where: short stacking energy: -130.433
Base-Backbone interact. energy: -0.811
local terms energy: -145.644139
where:
bonds (distance) C4'-P energy: -25.545
bonds (distance) P-C4' energy: -35.855
flat angles C4'-P-C4' energy: -27.827
flat angles P-C4'-P energy: -18.488
tors. eta vs tors. theta energy: -37.929
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: 7, replica: 5
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -466.500429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.500429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.434979 (E_RNA)
where:
Base-Base interactions energy: -315.838
where: short stacking energy: -131.211
Base-Backbone interact. energy: -0.402
local terms energy: -151.195086
where:
bonds (distance) C4'-P energy: -28.678
bonds (distance) P-C4' energy: -35.141
flat angles C4'-P-C4' energy: -32.078
flat angles P-C4'-P energy: -20.521
tors. eta vs tors. theta energy: -34.777
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -456.026272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.026272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.731120 (E_RNA)
where:
Base-Base interactions energy: -307.881
where: short stacking energy: -121.630
Base-Backbone interact. energy: 0.558
local terms energy: -149.408296
where:
bonds (distance) C4'-P energy: -23.630
bonds (distance) P-C4' energy: -33.944
flat angles C4'-P-C4' energy: -28.140
flat angles P-C4'-P energy: -22.679
tors. eta vs tors. theta energy: -41.015
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: 9, replica: 3
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -428.337166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.337166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.824231 (E_RNA)
where:
Base-Base interactions energy: -295.958
where: short stacking energy: -111.755
Base-Backbone interact. energy: 0.840
local terms energy: -133.705735
where:
bonds (distance) C4'-P energy: -30.825
bonds (distance) P-C4' energy: -27.366
flat angles C4'-P-C4' energy: -26.862
flat angles P-C4'-P energy: -21.838
tors. eta vs tors. theta energy: -26.815
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: 9
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -447.930890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.930890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.247251 (E_RNA)
where:
Base-Base interactions energy: -309.739
where: short stacking energy: -131.474
Base-Backbone interact. energy: -0.593
local terms energy: -138.915562
where:
bonds (distance) C4'-P energy: -29.424
bonds (distance) P-C4' energy: -18.585
flat angles C4'-P-C4' energy: -34.554
flat angles P-C4'-P energy: -23.562
tors. eta vs tors. theta energy: -32.791
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: 1, replica: 4
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -556.072530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.072530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.592983 (E_RNA)
where:
Base-Base interactions energy: -382.821
where: short stacking energy: -148.591
Base-Backbone interact. energy: 0.745
local terms energy: -174.516745
where:
bonds (distance) C4'-P energy: -33.868
bonds (distance) P-C4' energy: -35.001
flat angles C4'-P-C4' energy: -36.918
flat angles P-C4'-P energy: -26.544
tors. eta vs tors. theta energy: -42.186
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: 1
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -557.703890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.703890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.099953 (E_RNA)
where:
Base-Base interactions energy: -380.862
where: short stacking energy: -156.922
Base-Backbone interact. energy: -0.357
local terms energy: -176.881549
where:
bonds (distance) C4'-P energy: -37.523
bonds (distance) P-C4' energy: -30.556
flat angles C4'-P-C4' energy: -38.567
flat angles P-C4'-P energy: -25.642
tors. eta vs tors. theta energy: -44.592
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -531.760643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.760643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.490511 (E_RNA)
where:
Base-Base interactions energy: -367.097
where: short stacking energy: -158.314
Base-Backbone interact. energy: 1.032
local terms energy: -166.425322
where:
bonds (distance) C4'-P energy: -29.693
bonds (distance) P-C4' energy: -36.332
flat angles C4'-P-C4' energy: -36.691
flat angles P-C4'-P energy: -19.819
tors. eta vs tors. theta energy: -43.891
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: 4, replica: 8
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -510.891607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.891607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.163117 (E_RNA)
where:
Base-Base interactions energy: -351.842
where: short stacking energy: -141.549
Base-Backbone interact. energy: -0.088
local terms energy: -159.232561
where:
bonds (distance) C4'-P energy: -27.074
bonds (distance) P-C4' energy: -35.525
flat angles C4'-P-C4' energy: -39.768
flat angles P-C4'-P energy: -17.301
tors. eta vs tors. theta energy: -39.566
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: 6
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -501.552117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.552117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.743897 (E_RNA)
where:
Base-Base interactions energy: -348.793
where: short stacking energy: -135.910
Base-Backbone interact. energy: 4.358
local terms energy: -157.308957
where:
bonds (distance) C4'-P energy: -31.113
bonds (distance) P-C4' energy: -38.316
flat angles C4'-P-C4' energy: -33.653
flat angles P-C4'-P energy: -19.591
tors. eta vs tors. theta energy: -34.636
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -493.499667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.499667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.506673 (E_RNA)
where:
Base-Base interactions energy: -349.742
where: short stacking energy: -135.263
Base-Backbone interact. energy: -1.310
local terms energy: -143.454204
where:
bonds (distance) C4'-P energy: -27.244
bonds (distance) P-C4' energy: -34.295
flat angles C4'-P-C4' energy: -32.095
flat angles P-C4'-P energy: -12.706
tors. eta vs tors. theta energy: -37.115
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: 7, replica: 5
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -447.432260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.432260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.057258 (E_RNA)
where:
Base-Base interactions energy: -313.447
where: short stacking energy: -126.135
Base-Backbone interact. energy: -0.322
local terms energy: -134.288035
where:
bonds (distance) C4'-P energy: -25.397
bonds (distance) P-C4' energy: -30.936
flat angles C4'-P-C4' energy: -33.983
flat angles P-C4'-P energy: -10.180
tors. eta vs tors. theta energy: -33.792
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: 3
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -441.835800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.835800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.933748 (E_RNA)
where:
Base-Base interactions energy: -315.196
where: short stacking energy: -116.297
Base-Backbone interact. energy: 0.967
local terms energy: -127.704986
where:
bonds (distance) C4'-P energy: -27.206
bonds (distance) P-C4' energy: -26.443
flat angles C4'-P-C4' energy: -30.267
flat angles P-C4'-P energy: -17.522
tors. eta vs tors. theta energy: -26.268
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: 9, replica: 7
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -437.242189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.242189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.739340 (E_RNA)
where:
Base-Base interactions energy: -298.590
where: short stacking energy: -123.604
Base-Backbone interact. energy: 0.475
local terms energy: -139.623911
where:
bonds (distance) C4'-P energy: -32.742
bonds (distance) P-C4' energy: -28.135
flat angles C4'-P-C4' energy: -31.212
flat angles P-C4'-P energy: -15.584
tors. eta vs tors. theta energy: -31.951
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -421.246858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.246858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.669031 (E_RNA)
where:
Base-Base interactions energy: -296.930
where: short stacking energy: -117.620
Base-Backbone interact. energy: -0.203
local terms energy: -124.536715
where:
bonds (distance) C4'-P energy: -18.313
bonds (distance) P-C4' energy: -29.378
flat angles C4'-P-C4' energy: -21.797
flat angles P-C4'-P energy: -21.778
tors. eta vs tors. theta energy: -33.271
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: 1, replica: 4
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -558.641579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.641579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.875291 (E_RNA)
where:
Base-Base interactions energy: -383.105
where: short stacking energy: -150.219
Base-Backbone interact. energy: 2.853
local terms energy: -178.623932
where:
bonds (distance) C4'-P energy: -31.340
bonds (distance) P-C4' energy: -38.314
flat angles C4'-P-C4' energy: -35.848
flat angles P-C4'-P energy: -24.686
tors. eta vs tors. theta energy: -48.436
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -534.605145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.605145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.065255 (E_RNA)
where:
Base-Base interactions energy: -357.271
where: short stacking energy: -148.951
Base-Backbone interact. energy: 1.770
local terms energy: -179.563776
where:
bonds (distance) C4'-P energy: -38.548
bonds (distance) P-C4' energy: -36.176
flat angles C4'-P-C4' energy: -39.190
flat angles P-C4'-P energy: -26.632
tors. eta vs tors. theta energy: -39.018
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: 10
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -525.824713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.824713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.001101 (E_RNA)
where:
Base-Base interactions energy: -362.153
where: short stacking energy: -161.467
Base-Backbone interact. energy: 1.113
local terms energy: -164.961421
where:
bonds (distance) C4'-P energy: -30.016
bonds (distance) P-C4' energy: -25.470
flat angles C4'-P-C4' energy: -39.374
flat angles P-C4'-P energy: -27.579
tors. eta vs tors. theta energy: -42.522
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: 8
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -499.965505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.965505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.449006 (E_RNA)
where:
Base-Base interactions energy: -351.199
where: short stacking energy: -144.262
Base-Backbone interact. energy: -1.118
local terms energy: -148.131915
where:
bonds (distance) C4'-P energy: -31.395
bonds (distance) P-C4' energy: -36.532
flat angles C4'-P-C4' energy: -33.527
flat angles P-C4'-P energy: -14.841
tors. eta vs tors. theta energy: -31.836
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: 2
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -518.366092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.366092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.794689 (E_RNA)
where:
Base-Base interactions energy: -355.840
where: short stacking energy: -137.208
Base-Backbone interact. energy: -1.027
local terms energy: -161.927730
where:
bonds (distance) C4'-P energy: -29.875
bonds (distance) P-C4' energy: -33.727
flat angles C4'-P-C4' energy: -33.215
flat angles P-C4'-P energy: -24.826
tors. eta vs tors. theta energy: -40.285
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -487.634502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.634502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.236416 (E_RNA)
where:
Base-Base interactions energy: -332.800
where: short stacking energy: -140.632
Base-Backbone interact. energy: -0.119
local terms energy: -155.316869
where:
bonds (distance) C4'-P energy: -33.154
bonds (distance) P-C4' energy: -28.695
flat angles C4'-P-C4' energy: -31.300
flat angles P-C4'-P energy: -20.693
tors. eta vs tors. theta energy: -41.475
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: 7, replica: 5
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -466.517187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.517187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.096263 (E_RNA)
where:
Base-Base interactions energy: -330.566
where: short stacking energy: -126.858
Base-Backbone interact. energy: 4.188
local terms energy: -140.718018
where:
bonds (distance) C4'-P energy: -33.331
bonds (distance) P-C4' energy: -27.364
flat angles C4'-P-C4' energy: -26.700
flat angles P-C4'-P energy: -14.164
tors. eta vs tors. theta energy: -39.159
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -466.208992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.208992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.606897 (E_RNA)
where:
Base-Base interactions energy: -330.055
where: short stacking energy: -123.514
Base-Backbone interact. energy: 0.883
local terms energy: -137.434253
where:
bonds (distance) C4'-P energy: -26.001
bonds (distance) P-C4' energy: -32.477
flat angles C4'-P-C4' energy: -27.542
flat angles P-C4'-P energy: -18.419
tors. eta vs tors. theta energy: -32.994
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: 9, replica: 7
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -436.418382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.418382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.726447 (E_RNA)
where:
Base-Base interactions energy: -311.448
where: short stacking energy: -106.488
Base-Backbone interact. energy: -1.334
local terms energy: -125.944345
where:
bonds (distance) C4'-P energy: -27.784
bonds (distance) P-C4' energy: -18.668
flat angles C4'-P-C4' energy: -32.915
flat angles P-C4'-P energy: -14.817
tors. eta vs tors. theta energy: -31.760
Dist. restrs. and SS energy: 2.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -404.179743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.179743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.899099 (E_RNA)
where:
Base-Base interactions energy: -283.553
where: short stacking energy: -115.165
Base-Backbone interact. energy: 0.092
local terms energy: -128.438087
where:
bonds (distance) C4'-P energy: -19.435
bonds (distance) P-C4' energy: -31.755
flat angles C4'-P-C4' energy: -29.256
flat angles P-C4'-P energy: -16.374
tors. eta vs tors. theta energy: -31.619
Dist. restrs. and SS energy: 7.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -549.996342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.996342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.778487 (E_RNA)
where:
Base-Base interactions energy: -382.855
where: short stacking energy: -149.179
Base-Backbone interact. energy: -0.035
local terms energy: -167.888921
where:
bonds (distance) C4'-P energy: -35.757
bonds (distance) P-C4' energy: -29.872
flat angles C4'-P-C4' energy: -35.793
flat angles P-C4'-P energy: -23.098
tors. eta vs tors. theta energy: -43.369
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -534.013185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.013185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.380638 (E_RNA)
where:
Base-Base interactions energy: -364.008
where: short stacking energy: -146.649
Base-Backbone interact. energy: 0.343
local terms energy: -170.715307
where:
bonds (distance) C4'-P energy: -31.613
bonds (distance) P-C4' energy: -36.187
flat angles C4'-P-C4' energy: -34.476
flat angles P-C4'-P energy: -24.826
tors. eta vs tors. theta energy: -43.614
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -531.259777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.259777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.501686 (E_RNA)
where:
Base-Base interactions energy: -376.898
where: short stacking energy: -147.528
Base-Backbone interact. energy: 0.828
local terms energy: -155.432477
where:
bonds (distance) C4'-P energy: -28.531
bonds (distance) P-C4' energy: -30.111
flat angles C4'-P-C4' energy: -36.673
flat angles P-C4'-P energy: -19.374
tors. eta vs tors. theta energy: -40.743
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: 4, replica: 2
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -525.888587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.888587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.168836 (E_RNA)
where:
Base-Base interactions energy: -365.494
where: short stacking energy: -155.496
Base-Backbone interact. energy: -0.217
local terms energy: -160.457216
where:
bonds (distance) C4'-P energy: -31.337
bonds (distance) P-C4' energy: -34.182
flat angles C4'-P-C4' energy: -33.273
flat angles P-C4'-P energy: -16.000
tors. eta vs tors. theta energy: -45.664
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: 185
Temperature: 1.100000
Total energy: -505.974045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.974045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.481348 (E_RNA)
where:
Base-Base interactions energy: -350.312
where: short stacking energy: -145.924
Base-Backbone interact. energy: -0.185
local terms energy: -155.984385
where:
bonds (distance) C4'-P energy: -33.198
bonds (distance) P-C4' energy: -31.253
flat angles C4'-P-C4' energy: -29.061
flat angles P-C4'-P energy: -20.087
tors. eta vs tors. theta energy: -42.386
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -479.216630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.216630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.763533 (E_RNA)
where:
Base-Base interactions energy: -318.561
where: short stacking energy: -119.991
Base-Backbone interact. energy: -0.693
local terms energy: -160.509140
where:
bonds (distance) C4'-P energy: -34.566
bonds (distance) P-C4' energy: -34.533
flat angles C4'-P-C4' energy: -33.360
flat angles P-C4'-P energy: -21.490
tors. eta vs tors. theta energy: -36.560
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -483.728415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.728415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.892780 (E_RNA)
where:
Base-Base interactions energy: -339.089
where: short stacking energy: -137.046
Base-Backbone interact. energy: 0.907
local terms energy: -145.710828
where:
bonds (distance) C4'-P energy: -25.524
bonds (distance) P-C4' energy: -32.400
flat angles C4'-P-C4' energy: -31.526
flat angles P-C4'-P energy: -18.967
tors. eta vs tors. theta energy: -37.294
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -462.551593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.551593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.789827 (E_RNA)
where:
Base-Base interactions energy: -310.866
where: short stacking energy: -120.595
Base-Backbone interact. energy: -0.547
local terms energy: -152.377214
where:
bonds (distance) C4'-P energy: -32.467
bonds (distance) P-C4' energy: -29.018
flat angles C4'-P-C4' energy: -33.520
flat angles P-C4'-P energy: -18.071
tors. eta vs tors. theta energy: -39.300
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -444.155998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.155998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.568732 (E_RNA)
where:
Base-Base interactions energy: -315.463
where: short stacking energy: -128.942
Base-Backbone interact. energy: 0.400
local terms energy: -129.505835
where:
bonds (distance) C4'-P energy: -29.000
bonds (distance) P-C4' energy: -19.136
flat angles C4'-P-C4' energy: -24.578
flat angles P-C4'-P energy: -20.963
tors. eta vs tors. theta energy: -35.830
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: 9
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -400.701738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.701738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.376168 (E_RNA)
where:
Base-Base interactions energy: -290.820
where: short stacking energy: -109.343
Base-Backbone interact. energy: -0.436
local terms energy: -113.120224
where:
bonds (distance) C4'-P energy: -27.114
bonds (distance) P-C4' energy: -26.199
flat angles C4'-P-C4' energy: -24.842
flat angles P-C4'-P energy: -10.401
tors. eta vs tors. theta energy: -24.564
Dist. restrs. and SS energy: 3.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -550.800441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.800441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.027678 (E_RNA)
where:
Base-Base interactions energy: -376.629
where: short stacking energy: -157.722
Base-Backbone interact. energy: -1.687
local terms energy: -172.711106
where:
bonds (distance) C4'-P energy: -32.066
bonds (distance) P-C4' energy: -32.610
flat angles C4'-P-C4' energy: -34.535
flat angles P-C4'-P energy: -24.580
tors. eta vs tors. theta energy: -48.920
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: 186
Temperature: 0.950000
Total energy: -532.254672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.254672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.069391 (E_RNA)
where:
Base-Base interactions energy: -368.073
where: short stacking energy: -142.197
Base-Backbone interact. energy: 0.448
local terms energy: -165.443739
where:
bonds (distance) C4'-P energy: -33.163
bonds (distance) P-C4' energy: -32.816
flat angles C4'-P-C4' energy: -40.281
flat angles P-C4'-P energy: -18.220
tors. eta vs tors. theta energy: -40.965
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -531.173717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.173717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.509261 (E_RNA)
where:
Base-Base interactions energy: -369.386
where: short stacking energy: -142.329
Base-Backbone interact. energy: -0.537
local terms energy: -161.586122
where:
bonds (distance) C4'-P energy: -26.462
bonds (distance) P-C4' energy: -32.269
flat angles C4'-P-C4' energy: -36.461
flat angles P-C4'-P energy: -20.758
tors. eta vs tors. theta energy: -45.636
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -512.366889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.366889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.665427 (E_RNA)
where:
Base-Base interactions energy: -358.670
where: short stacking energy: -154.532
Base-Backbone interact. energy: -1.210
local terms energy: -152.784937
where:
bonds (distance) C4'-P energy: -25.535
bonds (distance) P-C4' energy: -26.606
flat angles C4'-P-C4' energy: -33.516
flat angles P-C4'-P energy: -25.233
tors. eta vs tors. theta energy: -41.895
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: 186
Temperature: 1.100000
Total energy: -498.467200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.467200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.838286 (E_RNA)
where:
Base-Base interactions energy: -345.828
where: short stacking energy: -143.885
Base-Backbone interact. energy: -0.431
local terms energy: -152.579405
where:
bonds (distance) C4'-P energy: -33.087
bonds (distance) P-C4' energy: -27.068
flat angles C4'-P-C4' energy: -34.199
flat angles P-C4'-P energy: -22.107
tors. eta vs tors. theta energy: -36.119
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: 6, replica: 5
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -485.508943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.508943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.942235 (E_RNA)
where:
Base-Base interactions energy: -345.700
where: short stacking energy: -129.638
Base-Backbone interact. energy: -0.606
local terms energy: -139.635997
where:
bonds (distance) C4'-P energy: -27.813
bonds (distance) P-C4' energy: -27.818
flat angles C4'-P-C4' energy: -31.838
flat angles P-C4'-P energy: -17.452
tors. eta vs tors. theta energy: -34.715
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: 6
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -476.449857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.449857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.874297 (E_RNA)
where:
Base-Base interactions energy: -329.136
where: short stacking energy: -124.977
Base-Backbone interact. energy: -1.792
local terms energy: -145.946568
where:
bonds (distance) C4'-P energy: -29.900
bonds (distance) P-C4' energy: -31.477
flat angles C4'-P-C4' energy: -34.880
flat angles P-C4'-P energy: -14.404
tors. eta vs tors. theta energy: -35.285
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -458.456745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.456745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.209000 (E_RNA)
where:
Base-Base interactions energy: -314.299
where: short stacking energy: -123.741
Base-Backbone interact. energy: -0.549
local terms energy: -144.360845
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -29.373
flat angles C4'-P-C4' energy: -31.575
flat angles P-C4'-P energy: -21.022
tors. eta vs tors. theta energy: -35.825
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: 7
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -432.531961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.531961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.378874 (E_RNA)
where:
Base-Base interactions energy: -301.746
where: short stacking energy: -116.565
Base-Backbone interact. energy: -1.239
local terms energy: -130.393891
where:
bonds (distance) C4'-P energy: -18.720
bonds (distance) P-C4' energy: -24.214
flat angles C4'-P-C4' energy: -35.166
flat angles P-C4'-P energy: -18.288
tors. eta vs tors. theta energy: -34.006
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -387.957835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.957835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.542683 (E_RNA)
where:
Base-Base interactions energy: -268.451
where: short stacking energy: -101.408
Base-Backbone interact. energy: -0.614
local terms energy: -119.477640
where:
bonds (distance) C4'-P energy: -24.452
bonds (distance) P-C4' energy: -32.204
flat angles C4'-P-C4' energy: -27.955
flat angles P-C4'-P energy: -13.639
tors. eta vs tors. theta energy: -21.228
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -555.641861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.641861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.035202 (E_RNA)
where:
Base-Base interactions energy: -378.469
where: short stacking energy: -153.242
Base-Backbone interact. energy: 0.396
local terms energy: -177.962836
where:
bonds (distance) C4'-P energy: -32.980
bonds (distance) P-C4' energy: -32.079
flat angles C4'-P-C4' energy: -41.588
flat angles P-C4'-P energy: -24.534
tors. eta vs tors. theta energy: -46.781
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: 2, replica: 2
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -535.743459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.743459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.736877 (E_RNA)
where:
Base-Base interactions energy: -372.474
where: short stacking energy: -149.221
Base-Backbone interact. energy: 1.078
local terms energy: -165.341261
where:
bonds (distance) C4'-P energy: -34.274
bonds (distance) P-C4' energy: -31.662
flat angles C4'-P-C4' energy: -38.565
flat angles P-C4'-P energy: -18.908
tors. eta vs tors. theta energy: -41.933
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: 3, replica: 4
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -534.619012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.619012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.240665 (E_RNA)
where:
Base-Base interactions energy: -366.077
where: short stacking energy: -147.210
Base-Backbone interact. energy: -0.316
local terms energy: -168.847792
where:
bonds (distance) C4'-P energy: -34.909
bonds (distance) P-C4' energy: -31.798
flat angles C4'-P-C4' energy: -34.885
flat angles P-C4'-P energy: -19.934
tors. eta vs tors. theta energy: -47.322
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: 4, replica: 10
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -512.902704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.902704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.535674 (E_RNA)
where:
Base-Base interactions energy: -346.366
where: short stacking energy: -141.539
Base-Backbone interact. energy: -0.668
local terms energy: -166.501819
where:
bonds (distance) C4'-P energy: -28.707
bonds (distance) P-C4' energy: -34.280
flat angles C4'-P-C4' energy: -37.728
flat angles P-C4'-P energy: -20.287
tors. eta vs tors. theta energy: -45.500
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -476.742559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.742559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.184220 (E_RNA)
where:
Base-Base interactions energy: -327.069
where: short stacking energy: -136.274
Base-Backbone interact. energy: -0.869
local terms energy: -149.246376
where:
bonds (distance) C4'-P energy: -26.727
bonds (distance) P-C4' energy: -37.084
flat angles C4'-P-C4' energy: -31.468
flat angles P-C4'-P energy: -18.239
tors. eta vs tors. theta energy: -35.729
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: 6, replica: 6
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -498.397843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.397843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.792076 (E_RNA)
where:
Base-Base interactions energy: -351.669
where: short stacking energy: -134.158
Base-Backbone interact. energy: -0.807
local terms energy: -146.315930
where:
bonds (distance) C4'-P energy: -26.299
bonds (distance) P-C4' energy: -33.518
flat angles C4'-P-C4' energy: -32.200
flat angles P-C4'-P energy: -25.003
tors. eta vs tors. theta energy: -29.295
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -456.977321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.977321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.603420 (E_RNA)
where:
Base-Base interactions energy: -303.966
where: short stacking energy: -118.659
Base-Backbone interact. energy: -1.074
local terms energy: -152.563324
where:
bonds (distance) C4'-P energy: -30.182
bonds (distance) P-C4' energy: -33.194
flat angles C4'-P-C4' energy: -31.045
flat angles P-C4'-P energy: -29.752
tors. eta vs tors. theta energy: -28.390
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: 187
Temperature: 1.250000
Total energy: -450.520913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.520913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.870489 (E_RNA)
where:
Base-Base interactions energy: -308.726
where: short stacking energy: -122.588
Base-Backbone interact. energy: 2.104
local terms energy: -144.248920
where:
bonds (distance) C4'-P energy: -32.985
bonds (distance) P-C4' energy: -29.588
flat angles C4'-P-C4' energy: -28.830
flat angles P-C4'-P energy: -15.170
tors. eta vs tors. theta energy: -37.677
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: 7
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -448.110061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.110061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.582239 (E_RNA)
where:
Base-Base interactions energy: -309.625
where: short stacking energy: -125.304
Base-Backbone interact. energy: 0.082
local terms energy: -139.040089
where:
bonds (distance) C4'-P energy: -23.314
bonds (distance) P-C4' energy: -32.125
flat angles C4'-P-C4' energy: -23.585
flat angles P-C4'-P energy: -17.832
tors. eta vs tors. theta energy: -42.184
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: 9
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -423.844526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.844526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.875518 (E_RNA)
where:
Base-Base interactions energy: -286.921
where: short stacking energy: -111.567
Base-Backbone interact. energy: -1.112
local terms energy: -135.842139
where:
bonds (distance) C4'-P energy: -27.272
bonds (distance) P-C4' energy: -26.012
flat angles C4'-P-C4' energy: -32.207
flat angles P-C4'-P energy: -18.134
tors. eta vs tors. theta energy: -32.217
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -539.242258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.242258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.497560 (E_RNA)
where:
Base-Base interactions energy: -365.073
where: short stacking energy: -150.700
Base-Backbone interact. energy: 2.644
local terms energy: -178.068784
where:
bonds (distance) C4'-P energy: -35.134
bonds (distance) P-C4' energy: -34.369
flat angles C4'-P-C4' energy: -38.639
flat angles P-C4'-P energy: -22.651
tors. eta vs tors. theta energy: -47.276
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -547.553829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.553829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.844183 (E_RNA)
where:
Base-Base interactions energy: -377.732
where: short stacking energy: -147.703
Base-Backbone interact. energy: -1.118
local terms energy: -168.994483
where:
bonds (distance) C4'-P energy: -36.049
bonds (distance) P-C4' energy: -36.025
flat angles C4'-P-C4' energy: -31.617
flat angles P-C4'-P energy: -22.040
tors. eta vs tors. theta energy: -43.263
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: 10
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -530.526353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.526353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.207552 (E_RNA)
where:
Base-Base interactions energy: -371.628
where: short stacking energy: -149.644
Base-Backbone interact. energy: -0.483
local terms energy: -159.096841
where:
bonds (distance) C4'-P energy: -31.713
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -32.679
flat angles P-C4'-P energy: -21.788
tors. eta vs tors. theta energy: -42.595
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: 4
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -520.067757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.067757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.673925 (E_RNA)
where:
Base-Base interactions energy: -354.181
where: short stacking energy: -139.869
Base-Backbone interact. energy: 0.484
local terms energy: -166.976668
where:
bonds (distance) C4'-P energy: -35.366
bonds (distance) P-C4' energy: -33.641
flat angles C4'-P-C4' energy: -34.925
flat angles P-C4'-P energy: -18.824
tors. eta vs tors. theta energy: -44.222
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -485.854338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.854338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.405878 (E_RNA)
where:
Base-Base interactions energy: -345.416
where: short stacking energy: -135.787
Base-Backbone interact. energy: -0.586
local terms energy: -143.404296
where:
bonds (distance) C4'-P energy: -25.694
bonds (distance) P-C4' energy: -28.893
flat angles C4'-P-C4' energy: -29.181
flat angles P-C4'-P energy: -16.518
tors. eta vs tors. theta energy: -43.117
Dist. restrs. and SS energy: 3.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -475.559207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.559207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.879473 (E_RNA)
where:
Base-Base interactions energy: -330.186
where: short stacking energy: -124.789
Base-Backbone interact. energy: -0.026
local terms energy: -145.667661
where:
bonds (distance) C4'-P energy: -25.096
bonds (distance) P-C4' energy: -30.608
flat angles C4'-P-C4' energy: -32.143
flat angles P-C4'-P energy: -18.728
tors. eta vs tors. theta energy: -39.093
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: 5
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -472.332891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.332891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.755207 (E_RNA)
where:
Base-Base interactions energy: -325.451
where: short stacking energy: -131.135
Base-Backbone interact. energy: -0.826
local terms energy: -146.477393
where:
bonds (distance) C4'-P energy: -35.476
bonds (distance) P-C4' energy: -25.132
flat angles C4'-P-C4' energy: -32.223
flat angles P-C4'-P energy: -21.612
tors. eta vs tors. theta energy: -32.034
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -472.735239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.735239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.979376 (E_RNA)
where:
Base-Base interactions energy: -332.111
where: short stacking energy: -136.100
Base-Backbone interact. energy: -0.641
local terms energy: -141.227649
where:
bonds (distance) C4'-P energy: -21.143
bonds (distance) P-C4' energy: -27.665
flat angles C4'-P-C4' energy: -31.933
flat angles P-C4'-P energy: -17.548
tors. eta vs tors. theta energy: -42.938
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: 9, replica: 9
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -448.194331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.194331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.002233 (E_RNA)
where:
Base-Base interactions energy: -310.774
where: short stacking energy: -120.505
Base-Backbone interact. energy: -0.514
local terms energy: -137.713652
where:
bonds (distance) C4'-P energy: -27.409
bonds (distance) P-C4' energy: -25.816
flat angles C4'-P-C4' energy: -30.919
flat angles P-C4'-P energy: -22.207
tors. eta vs tors. theta energy: -31.362
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: 7
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -433.308823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.308823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.795322 (E_RNA)
where:
Base-Base interactions energy: -285.463
where: short stacking energy: -104.405
Base-Backbone interact. energy: -0.179
local terms energy: -148.153377
where:
bonds (distance) C4'-P energy: -31.459
bonds (distance) P-C4' energy: -34.657
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -16.690
tors. eta vs tors. theta energy: -34.129
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: 1, replica: 1
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -547.298134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.298134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.645582 (E_RNA)
where:
Base-Base interactions energy: -375.478
where: short stacking energy: -149.936
Base-Backbone interact. energy: 0.637
local terms energy: -172.804364
where:
bonds (distance) C4'-P energy: -32.492
bonds (distance) P-C4' energy: -33.560
flat angles C4'-P-C4' energy: -39.378
flat angles P-C4'-P energy: -22.241
tors. eta vs tors. theta energy: -45.133
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -531.704967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.704967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.127014 (E_RNA)
where:
Base-Base interactions energy: -375.829
where: short stacking energy: -154.292
Base-Backbone interact. energy: -0.270
local terms energy: -156.028155
where:
bonds (distance) C4'-P energy: -27.388
bonds (distance) P-C4' energy: -32.326
flat angles C4'-P-C4' energy: -33.109
flat angles P-C4'-P energy: -20.051
tors. eta vs tors. theta energy: -43.154
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -532.114737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.114737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.632556 (E_RNA)
where:
Base-Base interactions energy: -365.913
where: short stacking energy: -144.004
Base-Backbone interact. energy: -0.410
local terms energy: -166.309673
where:
bonds (distance) C4'-P energy: -32.152
bonds (distance) P-C4' energy: -29.759
flat angles C4'-P-C4' energy: -37.236
flat angles P-C4'-P energy: -24.108
tors. eta vs tors. theta energy: -43.054
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: 189
Temperature: 1.050000
Total energy: -517.289831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.289831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.588940 (E_RNA)
where:
Base-Base interactions energy: -352.123
where: short stacking energy: -140.549
Base-Backbone interact. energy: -1.503
local terms energy: -164.963128
where:
bonds (distance) C4'-P energy: -35.423
bonds (distance) P-C4' energy: -29.271
flat angles C4'-P-C4' energy: -35.446
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -41.407
Dist. restrs. and SS energy: 1.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -459.130515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.130515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.313674 (E_RNA)
where:
Base-Base interactions energy: -319.613
where: short stacking energy: -122.992
Base-Backbone interact. energy: -1.555
local terms energy: -138.145878
where:
bonds (distance) C4'-P energy: -27.354
bonds (distance) P-C4' energy: -31.761
flat angles C4'-P-C4' energy: -31.203
flat angles P-C4'-P energy: -14.632
tors. eta vs tors. theta energy: -33.196
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: 189
Temperature: 1.150000
Total energy: -486.739056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.739056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.669462 (E_RNA)
where:
Base-Base interactions energy: -352.853
where: short stacking energy: -131.658
Base-Backbone interact. energy: 0.565
local terms energy: -135.380793
where:
bonds (distance) C4'-P energy: -30.191
bonds (distance) P-C4' energy: -19.185
flat angles C4'-P-C4' energy: -29.985
flat angles P-C4'-P energy: -21.359
tors. eta vs tors. theta energy: -34.661
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -473.689191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.689191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.956298 (E_RNA)
where:
Base-Base interactions energy: -324.281
where: short stacking energy: -125.171
Base-Backbone interact. energy: 2.005
local terms energy: -151.680102
where:
bonds (distance) C4'-P energy: -34.016
bonds (distance) P-C4' energy: -32.387
flat angles C4'-P-C4' energy: -35.984
flat angles P-C4'-P energy: -15.213
tors. eta vs tors. theta energy: -34.080
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -467.199178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.199178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.371518 (E_RNA)
where:
Base-Base interactions energy: -328.323
where: short stacking energy: -119.773
Base-Backbone interact. energy: -0.461
local terms energy: -138.587356
where:
bonds (distance) C4'-P energy: -29.255
bonds (distance) P-C4' energy: -26.350
flat angles C4'-P-C4' energy: -25.477
flat angles P-C4'-P energy: -21.439
tors. eta vs tors. theta energy: -36.066
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: 9, replica: 3
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -415.513885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.513885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.857158 (E_RNA)
where:
Base-Base interactions energy: -282.328
where: short stacking energy: -114.826
Base-Backbone interact. energy: -1.138
local terms energy: -132.391898
where:
bonds (distance) C4'-P energy: -29.107
bonds (distance) P-C4' energy: -28.055
flat angles C4'-P-C4' energy: -30.490
flat angles P-C4'-P energy: -18.951
tors. eta vs tors. theta energy: -25.790
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: 10, replica: 7
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -455.510242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.510242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.555316 (E_RNA)
where:
Base-Base interactions energy: -317.228
where: short stacking energy: -125.791
Base-Backbone interact. energy: -0.246
local terms energy: -139.081403
where:
bonds (distance) C4'-P energy: -13.475
bonds (distance) P-C4' energy: -32.116
flat angles C4'-P-C4' energy: -33.346
flat angles P-C4'-P energy: -20.896
tors. eta vs tors. theta energy: -39.248
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: 1
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -553.095591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.095591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.422457 (E_RNA)
where:
Base-Base interactions energy: -376.829
where: short stacking energy: -162.340
Base-Backbone interact. energy: -1.563
local terms energy: -175.030015
where:
bonds (distance) C4'-P energy: -38.052
bonds (distance) P-C4' energy: -30.287
flat angles C4'-P-C4' energy: -35.157
flat angles P-C4'-P energy: -22.389
tors. eta vs tors. theta energy: -49.145
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -540.640828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.640828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.196206 (E_RNA)
where:
Base-Base interactions energy: -360.442
where: short stacking energy: -141.127
Base-Backbone interact. energy: -0.553
local terms energy: -180.201187
where:
bonds (distance) C4'-P energy: -36.860
bonds (distance) P-C4' energy: -38.203
flat angles C4'-P-C4' energy: -35.439
flat angles P-C4'-P energy: -27.028
tors. eta vs tors. theta energy: -42.671
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -531.027703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.027703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.149392 (E_RNA)
where:
Base-Base interactions energy: -366.793
where: short stacking energy: -147.471
Base-Backbone interact. energy: -0.875
local terms energy: -164.481835
where:
bonds (distance) C4'-P energy: -33.217
bonds (distance) P-C4' energy: -26.039
flat angles C4'-P-C4' energy: -34.258
flat angles P-C4'-P energy: -24.611
tors. eta vs tors. theta energy: -46.357
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: 4, replica: 2
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -513.095350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.095350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.467022 (E_RNA)
where:
Base-Base interactions energy: -367.263
where: short stacking energy: -147.088
Base-Backbone interact. energy: -0.497
local terms energy: -145.707282
where:
bonds (distance) C4'-P energy: -23.037
bonds (distance) P-C4' energy: -29.329
flat angles C4'-P-C4' energy: -30.235
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -41.055
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: 8
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -506.406383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.406383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.495957 (E_RNA)
where:
Base-Base interactions energy: -343.636
where: short stacking energy: -129.160
Base-Backbone interact. energy: -0.526
local terms energy: -162.333096
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -37.056
flat angles C4'-P-C4' energy: -35.058
flat angles P-C4'-P energy: -26.199
tors. eta vs tors. theta energy: -34.840
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: 6, replica: 5
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -482.550866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.550866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.278090 (E_RNA)
where:
Base-Base interactions energy: -332.388
where: short stacking energy: -131.018
Base-Backbone interact. energy: -1.431
local terms energy: -149.459326
where:
bonds (distance) C4'-P energy: -33.259
bonds (distance) P-C4' energy: -28.506
flat angles C4'-P-C4' energy: -33.640
flat angles P-C4'-P energy: -18.908
tors. eta vs tors. theta energy: -35.147
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: 9
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -466.185723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.185723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.533669 (E_RNA)
where:
Base-Base interactions energy: -317.727
where: short stacking energy: -129.747
Base-Backbone interact. energy: -0.155
local terms energy: -148.651161
where:
bonds (distance) C4'-P energy: -27.477
bonds (distance) P-C4' energy: -31.301
flat angles C4'-P-C4' energy: -37.508
flat angles P-C4'-P energy: -13.107
tors. eta vs tors. theta energy: -39.258
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: 6
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -434.902541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.902541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.330016 (E_RNA)
where:
Base-Base interactions energy: -305.645
where: short stacking energy: -116.542
Base-Backbone interact. energy: 0.747
local terms energy: -130.431488
where:
bonds (distance) C4'-P energy: -25.243
bonds (distance) P-C4' energy: -31.778
flat angles C4'-P-C4' energy: -29.942
flat angles P-C4'-P energy: -16.507
tors. eta vs tors. theta energy: -26.961
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: 9, replica: 7
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -448.459236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.459236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.785614 (E_RNA)
where:
Base-Base interactions energy: -303.960
where: short stacking energy: -109.078
Base-Backbone interact. energy: -0.888
local terms energy: -143.936960
where:
bonds (distance) C4'-P energy: -33.647
bonds (distance) P-C4' energy: -23.960
flat angles C4'-P-C4' energy: -23.783
flat angles P-C4'-P energy: -27.528
tors. eta vs tors. theta energy: -35.019
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: 10, replica: 3
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -403.171599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.171599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.926146 (E_RNA)
where:
Base-Base interactions energy: -272.221
where: short stacking energy: -109.288
Base-Backbone interact. energy: -0.563
local terms energy: -131.141889
where:
bonds (distance) C4'-P energy: -23.475
bonds (distance) P-C4' energy: -31.398
flat angles C4'-P-C4' energy: -37.216
flat angles P-C4'-P energy: -13.553
tors. eta vs tors. theta energy: -25.500
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -548.696392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.696392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.892310 (E_RNA)
where:
Base-Base interactions energy: -373.031
where: short stacking energy: -152.530
Base-Backbone interact. energy: -0.667
local terms energy: -175.193889
where:
bonds (distance) C4'-P energy: -30.787
bonds (distance) P-C4' energy: -37.703
flat angles C4'-P-C4' energy: -35.234
flat angles P-C4'-P energy: -27.128
tors. eta vs tors. theta energy: -44.341
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: 10
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -533.581906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.581906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.901627 (E_RNA)
where:
Base-Base interactions energy: -374.334
where: short stacking energy: -160.129
Base-Backbone interact. energy: 2.008
local terms energy: -161.574930
where:
bonds (distance) C4'-P energy: -29.476
bonds (distance) P-C4' energy: -35.827
flat angles C4'-P-C4' energy: -31.453
flat angles P-C4'-P energy: -22.761
tors. eta vs tors. theta energy: -42.059
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -524.207048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.207048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.994376 (E_RNA)
where:
Base-Base interactions energy: -357.762
where: short stacking energy: -144.802
Base-Backbone interact. energy: -0.404
local terms energy: -166.828242
where:
bonds (distance) C4'-P energy: -33.740
bonds (distance) P-C4' energy: -36.090
flat angles C4'-P-C4' energy: -36.269
flat angles P-C4'-P energy: -18.918
tors. eta vs tors. theta energy: -41.812
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -520.833964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.833964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.212311 (E_RNA)
where:
Base-Base interactions energy: -355.232
where: short stacking energy: -143.330
Base-Backbone interact. energy: -0.387
local terms energy: -165.593246
where:
bonds (distance) C4'-P energy: -31.267
bonds (distance) P-C4' energy: -36.562
flat angles C4'-P-C4' energy: -32.536
flat angles P-C4'-P energy: -22.071
tors. eta vs tors. theta energy: -43.158
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: 191
Temperature: 1.100000
Total energy: -459.611971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.611971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.174183 (E_RNA)
where:
Base-Base interactions energy: -317.517
where: short stacking energy: -128.795
Base-Backbone interact. energy: -0.418
local terms energy: -142.239718
where:
bonds (distance) C4'-P energy: -30.486
bonds (distance) P-C4' energy: -26.389
flat angles C4'-P-C4' energy: -31.201
flat angles P-C4'-P energy: -21.387
tors. eta vs tors. theta energy: -32.777
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: 9
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -483.466812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.466812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.769271 (E_RNA)
where:
Base-Base interactions energy: -332.008
where: short stacking energy: -125.163
Base-Backbone interact. energy: -0.467
local terms energy: -151.294320
where:
bonds (distance) C4'-P energy: -32.462
bonds (distance) P-C4' energy: -31.973
flat angles C4'-P-C4' energy: -34.959
flat angles P-C4'-P energy: -18.161
tors. eta vs tors. theta energy: -33.739
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: 7, replica: 5
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -443.118959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.118959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.601459 (E_RNA)
where:
Base-Base interactions energy: -300.358
where: short stacking energy: -118.916
Base-Backbone interact. energy: -0.955
local terms energy: -142.288865
where:
bonds (distance) C4'-P energy: -26.186
bonds (distance) P-C4' energy: -29.367
flat angles C4'-P-C4' energy: -32.655
flat angles P-C4'-P energy: -18.840
tors. eta vs tors. theta energy: -35.241
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: 7
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -453.165109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.165109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.892478 (E_RNA)
where:
Base-Base interactions energy: -303.635
where: short stacking energy: -113.749
Base-Backbone interact. energy: -0.854
local terms energy: -149.403393
where:
bonds (distance) C4'-P energy: -27.552
bonds (distance) P-C4' energy: -29.274
flat angles C4'-P-C4' energy: -36.258
flat angles P-C4'-P energy: -22.819
tors. eta vs tors. theta energy: -33.500
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -449.767060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.767060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.186086 (E_RNA)
where:
Base-Base interactions energy: -311.865
where: short stacking energy: -124.161
Base-Backbone interact. energy: -0.437
local terms energy: -137.883853
where:
bonds (distance) C4'-P energy: -32.081
bonds (distance) P-C4' energy: -29.332
flat angles C4'-P-C4' energy: -22.648
flat angles P-C4'-P energy: -22.286
tors. eta vs tors. theta energy: -31.538
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -404.651130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.651130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.161013 (E_RNA)
where:
Base-Base interactions energy: -289.587
where: short stacking energy: -112.724
Base-Backbone interact. energy: -0.239
local terms energy: -115.334784
where:
bonds (distance) C4'-P energy: -22.944
bonds (distance) P-C4' energy: -31.826
flat angles C4'-P-C4' energy: -18.676
flat angles P-C4'-P energy: -17.943
tors. eta vs tors. theta energy: -23.945
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: 1, replica: 10
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -540.525602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.525602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.605341 (E_RNA)
where:
Base-Base interactions energy: -366.793
where: short stacking energy: -149.804
Base-Backbone interact. energy: -1.604
local terms energy: -172.208046
where:
bonds (distance) C4'-P energy: -34.252
bonds (distance) P-C4' energy: -34.772
flat angles C4'-P-C4' energy: -40.417
flat angles P-C4'-P energy: -23.215
tors. eta vs tors. theta energy: -39.552
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -532.251912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.251912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.655028 (E_RNA)
where:
Base-Base interactions energy: -357.586
where: short stacking energy: -136.581
Base-Backbone interact. energy: -0.707
local terms energy: -174.361269
where:
bonds (distance) C4'-P energy: -36.209
bonds (distance) P-C4' energy: -39.607
flat angles C4'-P-C4' energy: -35.874
flat angles P-C4'-P energy: -24.873
tors. eta vs tors. theta energy: -37.798
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: 3, replica: 2
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -525.695036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.695036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.298839 (E_RNA)
where:
Base-Base interactions energy: -364.172
where: short stacking energy: -148.871
Base-Backbone interact. energy: -1.137
local terms energy: -160.989839
where:
bonds (distance) C4'-P energy: -23.839
bonds (distance) P-C4' energy: -31.111
flat angles C4'-P-C4' energy: -39.595
flat angles P-C4'-P energy: -26.550
tors. eta vs tors. theta energy: -39.895
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: 4
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -520.539998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.539998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.869660 (E_RNA)
where:
Base-Base interactions energy: -360.606
where: short stacking energy: -136.483
Base-Backbone interact. energy: -1.224
local terms energy: -159.039630
where:
bonds (distance) C4'-P energy: -28.269
bonds (distance) P-C4' energy: -25.391
flat angles C4'-P-C4' energy: -35.569
flat angles P-C4'-P energy: -25.373
tors. eta vs tors. theta energy: -44.438
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -483.678704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.678704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.790579 (E_RNA)
where:
Base-Base interactions energy: -338.609
where: short stacking energy: -132.095
Base-Backbone interact. energy: -2.005
local terms energy: -143.176408
where:
bonds (distance) C4'-P energy: -26.835
bonds (distance) P-C4' energy: -29.593
flat angles C4'-P-C4' energy: -28.368
flat angles P-C4'-P energy: -19.611
tors. eta vs tors. theta energy: -38.769
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: 6, replica: 8
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -477.236105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.236105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.364322 (E_RNA)
where:
Base-Base interactions energy: -327.323
where: short stacking energy: -126.394
Base-Backbone interact. energy: -0.360
local terms energy: -149.681166
where:
bonds (distance) C4'-P energy: -28.356
bonds (distance) P-C4' energy: -34.483
flat angles C4'-P-C4' energy: -31.032
flat angles P-C4'-P energy: -19.078
tors. eta vs tors. theta energy: -36.732
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: 7, replica: 5
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -465.972396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.972396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.014394 (E_RNA)
where:
Base-Base interactions energy: -317.822
where: short stacking energy: -124.126
Base-Backbone interact. energy: -0.664
local terms energy: -148.528896
where:
bonds (distance) C4'-P energy: -29.211
bonds (distance) P-C4' energy: -30.765
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -23.316
tors. eta vs tors. theta energy: -35.312
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -452.011526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.011526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.074243 (E_RNA)
where:
Base-Base interactions energy: -306.597
where: short stacking energy: -121.052
Base-Backbone interact. energy: -1.382
local terms energy: -144.094703
where:
bonds (distance) C4'-P energy: -28.373
bonds (distance) P-C4' energy: -35.180
flat angles C4'-P-C4' energy: -29.399
flat angles P-C4'-P energy: -17.299
tors. eta vs tors. theta energy: -33.843
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: 3
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -427.851889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.851889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.307082 (E_RNA)
where:
Base-Base interactions energy: -301.481
where: short stacking energy: -117.594
Base-Backbone interact. energy: -0.127
local terms energy: -126.699356
where:
bonds (distance) C4'-P energy: -28.051
bonds (distance) P-C4' energy: -25.903
flat angles C4'-P-C4' energy: -22.872
flat angles P-C4'-P energy: -17.410
tors. eta vs tors. theta energy: -32.463
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: 6
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -429.611886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.611886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.247559 (E_RNA)
where:
Base-Base interactions energy: -307.452
where: short stacking energy: -114.931
Base-Backbone interact. energy: -0.485
local terms energy: -122.311421
where:
bonds (distance) C4'-P energy: -22.332
bonds (distance) P-C4' energy: -22.925
flat angles C4'-P-C4' energy: -33.104
flat angles P-C4'-P energy: -18.953
tors. eta vs tors. theta energy: -24.998
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -547.299451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.299451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.514053 (E_RNA)
where:
Base-Base interactions energy: -372.640
where: short stacking energy: -148.314
Base-Backbone interact. energy: -0.588
local terms energy: -174.285703
where:
bonds (distance) C4'-P energy: -31.635
bonds (distance) P-C4' energy: -31.010
flat angles C4'-P-C4' energy: -39.388
flat angles P-C4'-P energy: -26.562
tors. eta vs tors. theta energy: -45.691
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: 2
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -539.786624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.786624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.817477 (E_RNA)
where:
Base-Base interactions energy: -370.185
where: short stacking energy: -146.640
Base-Backbone interact. energy: -0.910
local terms energy: -168.721674
where:
bonds (distance) C4'-P energy: -35.598
bonds (distance) P-C4' energy: -34.845
flat angles C4'-P-C4' energy: -39.567
flat angles P-C4'-P energy: -16.919
tors. eta vs tors. theta energy: -41.792
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -531.944686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.944686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.195006 (E_RNA)
where:
Base-Base interactions energy: -361.206
where: short stacking energy: -158.692
Base-Backbone interact. energy: 0.902
local terms energy: -171.890907
where:
bonds (distance) C4'-P energy: -35.959
bonds (distance) P-C4' energy: -28.050
flat angles C4'-P-C4' energy: -36.157
flat angles P-C4'-P energy: -25.684
tors. eta vs tors. theta energy: -46.040
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -500.498138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.498138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.704920 (E_RNA)
where:
Base-Base interactions energy: -342.141
where: short stacking energy: -148.155
Base-Backbone interact. energy: -0.390
local terms energy: -158.173730
where:
bonds (distance) C4'-P energy: -32.315
bonds (distance) P-C4' energy: -25.463
flat angles C4'-P-C4' energy: -35.557
flat angles P-C4'-P energy: -23.368
tors. eta vs tors. theta energy: -41.470
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -497.670295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.670295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.854190 (E_RNA)
where:
Base-Base interactions energy: -361.066
where: short stacking energy: -146.279
Base-Backbone interact. energy: -0.108
local terms energy: -136.680470
where:
bonds (distance) C4'-P energy: -20.896
bonds (distance) P-C4' energy: -28.998
flat angles C4'-P-C4' energy: -32.005
flat angles P-C4'-P energy: -16.463
tors. eta vs tors. theta energy: -38.318
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: 193
Temperature: 1.150000
Total energy: -490.114615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.114615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.134985 (E_RNA)
where:
Base-Base interactions energy: -340.485
where: short stacking energy: -138.321
Base-Backbone interact. energy: -0.697
local terms energy: -149.953393
where:
bonds (distance) C4'-P energy: -30.901
bonds (distance) P-C4' energy: -32.517
flat angles C4'-P-C4' energy: -31.247
flat angles P-C4'-P energy: -25.071
tors. eta vs tors. theta energy: -30.217
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -467.903922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.903922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.053904 (E_RNA)
where:
Base-Base interactions energy: -336.846
where: short stacking energy: -128.389
Base-Backbone interact. energy: -0.529
local terms energy: -130.679426
where:
bonds (distance) C4'-P energy: -30.721
bonds (distance) P-C4' energy: -21.471
flat angles C4'-P-C4' energy: -29.067
flat angles P-C4'-P energy: -15.319
tors. eta vs tors. theta energy: -34.102
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: 8, replica: 7
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -435.465366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.465366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.942387 (E_RNA)
where:
Base-Base interactions energy: -298.394
where: short stacking energy: -109.831
Base-Backbone interact. energy: 1.605
local terms energy: -140.153939
where:
bonds (distance) C4'-P energy: -27.153
bonds (distance) P-C4' energy: -27.390
flat angles C4'-P-C4' energy: -34.923
flat angles P-C4'-P energy: -18.870
tors. eta vs tors. theta energy: -31.818
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -413.960275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.960275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.415703 (E_RNA)
where:
Base-Base interactions energy: -282.617
where: short stacking energy: -103.775
Base-Backbone interact. energy: -0.251
local terms energy: -131.547277
where:
bonds (distance) C4'-P energy: -27.116
bonds (distance) P-C4' energy: -31.410
flat angles C4'-P-C4' energy: -24.278
flat angles P-C4'-P energy: -19.181
tors. eta vs tors. theta energy: -29.562
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: 6
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -426.826772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.826772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.102006 (E_RNA)
where:
Base-Base interactions energy: -292.002
where: short stacking energy: -120.031
Base-Backbone interact. energy: -0.319
local terms energy: -135.781368
where:
bonds (distance) C4'-P energy: -29.259
bonds (distance) P-C4' energy: -31.252
flat angles C4'-P-C4' energy: -29.011
flat angles P-C4'-P energy: -12.358
tors. eta vs tors. theta energy: -33.902
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -543.275505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.275505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.597498 (E_RNA)
where:
Base-Base interactions energy: -374.661
where: short stacking energy: -148.043
Base-Backbone interact. energy: 0.188
local terms energy: -169.124054
where:
bonds (distance) C4'-P energy: -33.493
bonds (distance) P-C4' energy: -32.463
flat angles C4'-P-C4' energy: -33.805
flat angles P-C4'-P energy: -24.114
tors. eta vs tors. theta energy: -45.249
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -535.339037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.339037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.354367 (E_RNA)
where:
Base-Base interactions energy: -372.275
where: short stacking energy: -141.446
Base-Backbone interact. energy: -0.539
local terms energy: -162.540747
where:
bonds (distance) C4'-P energy: -32.002
bonds (distance) P-C4' energy: -32.676
flat angles C4'-P-C4' energy: -32.979
flat angles P-C4'-P energy: -23.201
tors. eta vs tors. theta energy: -41.683
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -526.122100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.122100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.801505 (E_RNA)
where:
Base-Base interactions energy: -357.212
where: short stacking energy: -142.984
Base-Backbone interact. energy: -0.214
local terms energy: -169.374947
where:
bonds (distance) C4'-P energy: -34.683
bonds (distance) P-C4' energy: -29.314
flat angles C4'-P-C4' energy: -39.618
flat angles P-C4'-P energy: -25.579
tors. eta vs tors. theta energy: -40.182
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -509.270642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.270642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.747938 (E_RNA)
where:
Base-Base interactions energy: -355.209
where: short stacking energy: -145.148
Base-Backbone interact. energy: -1.404
local terms energy: -153.134828
where:
bonds (distance) C4'-P energy: -30.942
bonds (distance) P-C4' energy: -24.506
flat angles C4'-P-C4' energy: -34.369
flat angles P-C4'-P energy: -22.627
tors. eta vs tors. theta energy: -40.692
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: 5
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -482.535884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.535884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.582066 (E_RNA)
where:
Base-Base interactions energy: -341.038
where: short stacking energy: -128.593
Base-Backbone interact. energy: 0.421
local terms energy: -142.964659
where:
bonds (distance) C4'-P energy: -29.735
bonds (distance) P-C4' energy: -30.549
flat angles C4'-P-C4' energy: -33.667
flat angles P-C4'-P energy: -18.991
tors. eta vs tors. theta energy: -30.023
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: 6, replica: 4
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -499.356268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.356268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.273548 (E_RNA)
where:
Base-Base interactions energy: -333.750
where: short stacking energy: -126.881
Base-Backbone interact. energy: -0.507
local terms energy: -166.015944
where:
bonds (distance) C4'-P energy: -32.724
bonds (distance) P-C4' energy: -34.370
flat angles C4'-P-C4' energy: -33.515
flat angles P-C4'-P energy: -28.048
tors. eta vs tors. theta energy: -37.359
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: 194
Temperature: 1.200000
Total energy: -454.674845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.674845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.144815 (E_RNA)
where:
Base-Base interactions energy: -318.071
where: short stacking energy: -123.704
Base-Backbone interact. energy: -0.681
local terms energy: -136.392733
where:
bonds (distance) C4'-P energy: -21.568
bonds (distance) P-C4' energy: -30.755
flat angles C4'-P-C4' energy: -31.665
flat angles P-C4'-P energy: -22.696
tors. eta vs tors. theta energy: -29.709
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: 7
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -451.874937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.874937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.150830 (E_RNA)
where:
Base-Base interactions energy: -307.210
where: short stacking energy: -124.454
Base-Backbone interact. energy: -0.689
local terms energy: -146.251883
where:
bonds (distance) C4'-P energy: -27.035
bonds (distance) P-C4' energy: -33.085
flat angles C4'-P-C4' energy: -30.197
flat angles P-C4'-P energy: -21.546
tors. eta vs tors. theta energy: -34.389
Dist. restrs. and SS energy: 2.276 (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: 6
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -473.011105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.011105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.239367 (E_RNA)
where:
Base-Base interactions energy: -326.874
where: short stacking energy: -128.094
Base-Backbone interact. energy: -0.296
local terms energy: -146.070115
where:
bonds (distance) C4'-P energy: -31.488
bonds (distance) P-C4' energy: -35.133
flat angles C4'-P-C4' energy: -33.373
flat angles P-C4'-P energy: -17.435
tors. eta vs tors. theta energy: -28.641
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: 194
Temperature: 1.350000
Total energy: -394.533557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.533557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.138655 (E_RNA)
where:
Base-Base interactions energy: -283.233
where: short stacking energy: -102.583
Base-Backbone interact. energy: -0.362
local terms energy: -111.543300
where:
bonds (distance) C4'-P energy: -22.974
bonds (distance) P-C4' energy: -28.300
flat angles C4'-P-C4' energy: -19.439
flat angles P-C4'-P energy: -16.487
tors. eta vs tors. theta energy: -24.343
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -543.535603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.535603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.225526 (E_RNA)
where:
Base-Base interactions energy: -372.437
where: short stacking energy: -150.409
Base-Backbone interact. energy: -0.579
local terms energy: -171.209179
where:
bonds (distance) C4'-P energy: -33.449
bonds (distance) P-C4' energy: -33.652
flat angles C4'-P-C4' energy: -37.359
flat angles P-C4'-P energy: -22.072
tors. eta vs tors. theta energy: -44.678
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: 2, replica: 1
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -536.708627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.708627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.309749 (E_RNA)
where:
Base-Base interactions energy: -375.270
where: short stacking energy: -154.976
Base-Backbone interact. energy: 0.628
local terms energy: -162.667155
where:
bonds (distance) C4'-P energy: -32.332
bonds (distance) P-C4' energy: -36.794
flat angles C4'-P-C4' energy: -33.331
flat angles P-C4'-P energy: -18.343
tors. eta vs tors. theta energy: -41.868
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -529.752063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.752063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.433001 (E_RNA)
where:
Base-Base interactions energy: -366.134
where: short stacking energy: -147.539
Base-Backbone interact. energy: -0.787
local terms energy: -163.511921
where:
bonds (distance) C4'-P energy: -33.427
bonds (distance) P-C4' energy: -28.015
flat angles C4'-P-C4' energy: -38.347
flat angles P-C4'-P energy: -24.073
tors. eta vs tors. theta energy: -39.649
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -507.157929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.157929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.994262 (E_RNA)
where:
Base-Base interactions energy: -358.433
where: short stacking energy: -139.295
Base-Backbone interact. energy: -0.182
local terms energy: -149.379800
where:
bonds (distance) C4'-P energy: -30.223
bonds (distance) P-C4' energy: -27.837
flat angles C4'-P-C4' energy: -32.103
flat angles P-C4'-P energy: -25.084
tors. eta vs tors. theta energy: -34.134
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -494.015563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.015563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.732163 (E_RNA)
where:
Base-Base interactions energy: -337.407
where: short stacking energy: -129.886
Base-Backbone interact. energy: -0.840
local terms energy: -156.485678
where:
bonds (distance) C4'-P energy: -28.435
bonds (distance) P-C4' energy: -35.945
flat angles C4'-P-C4' energy: -34.408
flat angles P-C4'-P energy: -22.592
tors. eta vs tors. theta energy: -35.105
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: 4
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -488.982339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.982339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.769665 (E_RNA)
where:
Base-Base interactions energy: -335.662
where: short stacking energy: -131.833
Base-Backbone interact. energy: -0.493
local terms energy: -153.614367
where:
bonds (distance) C4'-P energy: -27.934
bonds (distance) P-C4' energy: -34.186
flat angles C4'-P-C4' energy: -37.226
flat angles P-C4'-P energy: -20.229
tors. eta vs tors. theta energy: -34.039
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: 7, replica: 8
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -469.715798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.715798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.856851 (E_RNA)
where:
Base-Base interactions energy: -333.445
where: short stacking energy: -133.181
Base-Backbone interact. energy: -0.252
local terms energy: -136.159753
where:
bonds (distance) C4'-P energy: -20.587
bonds (distance) P-C4' energy: -34.170
flat angles C4'-P-C4' energy: -32.189
flat angles P-C4'-P energy: -18.206
tors. eta vs tors. theta energy: -31.008
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: 8, replica: 6
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -453.301118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.301118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.078632 (E_RNA)
where:
Base-Base interactions energy: -314.960
where: short stacking energy: -125.997
Base-Backbone interact. energy: -0.459
local terms energy: -138.659695
where:
bonds (distance) C4'-P energy: -30.079
bonds (distance) P-C4' energy: -32.165
flat angles C4'-P-C4' energy: -29.222
flat angles P-C4'-P energy: -16.163
tors. eta vs tors. theta energy: -31.031
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: 195
Temperature: 1.300000
Total energy: -446.427593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.427593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.814143 (E_RNA)
where:
Base-Base interactions energy: -301.081
where: short stacking energy: -110.763
Base-Backbone interact. energy: -0.619
local terms energy: -145.113734
where:
bonds (distance) C4'-P energy: -28.765
bonds (distance) P-C4' energy: -34.965
flat angles C4'-P-C4' energy: -33.670
flat angles P-C4'-P energy: -15.103
tors. eta vs tors. theta energy: -32.611
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: 10, replica: 3
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -394.957638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.957638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.421202 (E_RNA)
where:
Base-Base interactions energy: -277.741
where: short stacking energy: -103.998
Base-Backbone interact. energy: -0.292
local terms energy: -117.387912
where:
bonds (distance) C4'-P energy: -27.175
bonds (distance) P-C4' energy: -27.677
flat angles C4'-P-C4' energy: -25.585
flat angles P-C4'-P energy: -13.739
tors. eta vs tors. theta energy: -23.211
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -545.869194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.869194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.455789 (E_RNA)
where:
Base-Base interactions energy: -373.891
where: short stacking energy: -160.099
Base-Backbone interact. energy: -0.101
local terms energy: -172.463557
where:
bonds (distance) C4'-P energy: -31.758
bonds (distance) P-C4' energy: -34.154
flat angles C4'-P-C4' energy: -39.390
flat angles P-C4'-P energy: -18.718
tors. eta vs tors. theta energy: -48.443
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: 1
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -532.784736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.784736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.344716 (E_RNA)
where:
Base-Base interactions energy: -374.451
where: short stacking energy: -151.594
Base-Backbone interact. energy: -0.639
local terms energy: -158.254592
where:
bonds (distance) C4'-P energy: -29.443
bonds (distance) P-C4' energy: -33.288
flat angles C4'-P-C4' energy: -30.223
flat angles P-C4'-P energy: -22.061
tors. eta vs tors. theta energy: -43.239
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -542.143457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.143457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.546955 (E_RNA)
where:
Base-Base interactions energy: -371.491
where: short stacking energy: -144.358
Base-Backbone interact. energy: -0.541
local terms energy: -170.514350
where:
bonds (distance) C4'-P energy: -37.589
bonds (distance) P-C4' energy: -34.540
flat angles C4'-P-C4' energy: -34.381
flat angles P-C4'-P energy: -17.398
tors. eta vs tors. theta energy: -46.607
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: 5
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -492.315544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.315544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.517139 (E_RNA)
where:
Base-Base interactions energy: -368.805
where: short stacking energy: -134.644
Base-Backbone interact. energy: -0.054
local terms energy: -124.659017
where:
bonds (distance) C4'-P energy: -24.525
bonds (distance) P-C4' energy: -19.592
flat angles C4'-P-C4' energy: -22.856
flat angles P-C4'-P energy: -24.202
tors. eta vs tors. theta energy: -33.483
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -502.223695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.223695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.867297 (E_RNA)
where:
Base-Base interactions energy: -341.801
where: short stacking energy: -141.624
Base-Backbone interact. energy: -0.521
local terms energy: -160.545505
where:
bonds (distance) C4'-P energy: -31.115
bonds (distance) P-C4' energy: -29.549
flat angles C4'-P-C4' energy: -37.095
flat angles P-C4'-P energy: -24.286
tors. eta vs tors. theta energy: -38.500
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: 9
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -495.626120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.626120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.226366 (E_RNA)
where:
Base-Base interactions energy: -347.699
where: short stacking energy: -144.472
Base-Backbone interact. energy: 1.591
local terms energy: -150.118244
where:
bonds (distance) C4'-P energy: -26.642
bonds (distance) P-C4' energy: -30.098
flat angles C4'-P-C4' energy: -32.123
flat angles P-C4'-P energy: -17.941
tors. eta vs tors. theta energy: -43.316
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -468.481488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.481488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.664552 (E_RNA)
where:
Base-Base interactions energy: -328.408
where: short stacking energy: -124.525
Base-Backbone interact. energy: -0.928
local terms energy: -139.328669
where:
bonds (distance) C4'-P energy: -31.912
bonds (distance) P-C4' energy: -22.307
flat angles C4'-P-C4' energy: -30.785
flat angles P-C4'-P energy: -20.011
tors. eta vs tors. theta energy: -34.313
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -463.153047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.153047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.564748 (E_RNA)
where:
Base-Base interactions energy: -340.692
where: short stacking energy: -128.787
Base-Backbone interact. energy: 6.769
local terms energy: -129.641765
where:
bonds (distance) C4'-P energy: -28.082
bonds (distance) P-C4' energy: -21.972
flat angles C4'-P-C4' energy: -29.073
flat angles P-C4'-P energy: -23.804
tors. eta vs tors. theta energy: -26.711
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -407.972606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.972606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.647359 (E_RNA)
where:
Base-Base interactions energy: -291.731
where: short stacking energy: -122.513
Base-Backbone interact. energy: -0.219
local terms energy: -116.697151
where:
bonds (distance) C4'-P energy: -27.661
bonds (distance) P-C4' energy: -16.227
flat angles C4'-P-C4' energy: -37.089
flat angles P-C4'-P energy: -12.368
tors. eta vs tors. theta energy: -23.353
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -413.146034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.146034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.085884 (E_RNA)
where:
Base-Base interactions energy: -301.676
where: short stacking energy: -110.495
Base-Backbone interact. energy: 2.069
local terms energy: -114.478846
where:
bonds (distance) C4'-P energy: -23.159
bonds (distance) P-C4' energy: -32.036
flat angles C4'-P-C4' energy: -21.915
flat angles P-C4'-P energy: -13.176
tors. eta vs tors. theta energy: -24.193
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -546.834699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.834699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.032851 (E_RNA)
where:
Base-Base interactions energy: -369.710
where: short stacking energy: -160.359
Base-Backbone interact. energy: -1.605
local terms energy: -175.718573
where:
bonds (distance) C4'-P energy: -32.008
bonds (distance) P-C4' energy: -36.976
flat angles C4'-P-C4' energy: -36.612
flat angles P-C4'-P energy: -26.524
tors. eta vs tors. theta energy: -43.598
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: 2
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -556.862703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.862703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.046225 (E_RNA)
where:
Base-Base interactions energy: -393.920
where: short stacking energy: -146.985
Base-Backbone interact. energy: -0.499
local terms energy: -162.626503
where:
bonds (distance) C4'-P energy: -31.420
bonds (distance) P-C4' energy: -30.487
flat angles C4'-P-C4' energy: -38.163
flat angles P-C4'-P energy: -17.770
tors. eta vs tors. theta energy: -44.787
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: 1
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -526.395452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.395452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.042902 (E_RNA)
where:
Base-Base interactions energy: -360.265
where: short stacking energy: -145.824
Base-Backbone interact. energy: -0.931
local terms energy: -165.846146
where:
bonds (distance) C4'-P energy: -24.882
bonds (distance) P-C4' energy: -34.156
flat angles C4'-P-C4' energy: -38.652
flat angles P-C4'-P energy: -28.983
tors. eta vs tors. theta energy: -39.172
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: 4, replica: 5
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -532.848472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.848472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.261816 (E_RNA)
where:
Base-Base interactions energy: -375.104
where: short stacking energy: -138.385
Base-Backbone interact. energy: 0.894
local terms energy: -160.051673
where:
bonds (distance) C4'-P energy: -30.700
bonds (distance) P-C4' energy: -38.062
flat angles C4'-P-C4' energy: -35.613
flat angles P-C4'-P energy: -14.598
tors. eta vs tors. theta energy: -41.080
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -503.311853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.311853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.772724 (E_RNA)
where:
Base-Base interactions energy: -353.948
where: short stacking energy: -136.929
Base-Backbone interact. energy: -1.353
local terms energy: -148.472189
where:
bonds (distance) C4'-P energy: -27.400
bonds (distance) P-C4' energy: -33.876
flat angles C4'-P-C4' energy: -32.854
flat angles P-C4'-P energy: -19.328
tors. eta vs tors. theta energy: -35.014
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -472.561053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.561053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.955409 (E_RNA)
where:
Base-Base interactions energy: -336.114
where: short stacking energy: -139.737
Base-Backbone interact. energy: -1.359
local terms energy: -135.482206
where:
bonds (distance) C4'-P energy: -27.486
bonds (distance) P-C4' energy: -31.885
flat angles C4'-P-C4' energy: -28.224
flat angles P-C4'-P energy: -13.337
tors. eta vs tors. theta energy: -34.550
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -471.382130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.382130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.566937 (E_RNA)
where:
Base-Base interactions energy: -329.245
where: short stacking energy: -127.619
Base-Backbone interact. energy: -0.584
local terms energy: -141.738244
where:
bonds (distance) C4'-P energy: -29.238
bonds (distance) P-C4' energy: -25.458
flat angles C4'-P-C4' energy: -34.005
flat angles P-C4'-P energy: -16.479
tors. eta vs tors. theta energy: -36.559
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: 3
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -437.271341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.271341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.830863 (E_RNA)
where:
Base-Base interactions energy: -310.616
where: short stacking energy: -126.076
Base-Backbone interact. energy: 0.479
local terms energy: -127.693255
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -26.581
flat angles C4'-P-C4' energy: -27.450
flat angles P-C4'-P energy: -17.503
tors. eta vs tors. theta energy: -28.485
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: 8
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -447.287487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.287487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.936457 (E_RNA)
where:
Base-Base interactions energy: -321.929
where: short stacking energy: -126.562
Base-Backbone interact. energy: 0.368
local terms energy: -126.375142
where:
bonds (distance) C4'-P energy: -21.303
bonds (distance) P-C4' energy: -32.242
flat angles C4'-P-C4' energy: -27.023
flat angles P-C4'-P energy: -15.680
tors. eta vs tors. theta energy: -30.127
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -436.954631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.954631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.222211 (E_RNA)
where:
Base-Base interactions energy: -310.980
where: short stacking energy: -125.395
Base-Backbone interact. energy: -0.465
local terms energy: -125.776647
where:
bonds (distance) C4'-P energy: -25.974
bonds (distance) P-C4' energy: -23.772
flat angles C4'-P-C4' energy: -25.172
flat angles P-C4'-P energy: -13.872
tors. eta vs tors. theta energy: -36.987
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: 1, replica: 10
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -552.965941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.965941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.408063 (E_RNA)
where:
Base-Base interactions energy: -376.666
where: short stacking energy: -152.353
Base-Backbone interact. energy: -0.947
local terms energy: -175.794508
where:
bonds (distance) C4'-P energy: -38.053
bonds (distance) P-C4' energy: -28.726
flat angles C4'-P-C4' energy: -39.857
flat angles P-C4'-P energy: -21.510
tors. eta vs tors. theta energy: -47.649
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: 2
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -545.015234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.015234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.418552 (E_RNA)
where:
Base-Base interactions energy: -374.361
where: short stacking energy: -156.828
Base-Backbone interact. energy: -0.938
local terms energy: -170.119752
where:
bonds (distance) C4'-P energy: -31.851
bonds (distance) P-C4' energy: -38.420
flat angles C4'-P-C4' energy: -32.462
flat angles P-C4'-P energy: -21.494
tors. eta vs tors. theta energy: -45.893
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: 3, replica: 5
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -525.410918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.410918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.385185 (E_RNA)
where:
Base-Base interactions energy: -376.409
where: short stacking energy: -144.582
Base-Backbone interact. energy: -0.231
local terms energy: -149.744782
where:
bonds (distance) C4'-P energy: -28.396
bonds (distance) P-C4' energy: -26.366
flat angles C4'-P-C4' energy: -32.753
flat angles P-C4'-P energy: -25.263
tors. eta vs tors. theta energy: -36.966
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: 4, replica: 1
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -515.696981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.696981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.164741 (E_RNA)
where:
Base-Base interactions energy: -350.702
where: short stacking energy: -148.198
Base-Backbone interact. energy: -2.232
local terms energy: -163.230914
where:
bonds (distance) C4'-P energy: -27.864
bonds (distance) P-C4' energy: -35.155
flat angles C4'-P-C4' energy: -31.839
flat angles P-C4'-P energy: -27.231
tors. eta vs tors. theta energy: -41.142
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -503.600457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.600457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.034945 (E_RNA)
where:
Base-Base interactions energy: -349.176
where: short stacking energy: -146.944
Base-Backbone interact. energy: -0.970
local terms energy: -153.889098
where:
bonds (distance) C4'-P energy: -26.001
bonds (distance) P-C4' energy: -27.584
flat angles C4'-P-C4' energy: -35.507
flat angles P-C4'-P energy: -21.017
tors. eta vs tors. theta energy: -43.780
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: 6, replica: 4
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -487.271118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.271118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.667325 (E_RNA)
where:
Base-Base interactions energy: -335.023
where: short stacking energy: -131.497
Base-Backbone interact. energy: -0.760
local terms energy: -151.884272
where:
bonds (distance) C4'-P energy: -35.142
bonds (distance) P-C4' energy: -23.726
flat angles C4'-P-C4' energy: -36.162
flat angles P-C4'-P energy: -20.233
tors. eta vs tors. theta energy: -36.621
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: 198
Temperature: 1.200000
Total energy: -465.670282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.670282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.136443 (E_RNA)
where:
Base-Base interactions energy: -323.756
where: short stacking energy: -121.664
Base-Backbone interact. energy: -0.804
local terms energy: -141.575743
where:
bonds (distance) C4'-P energy: -31.805
bonds (distance) P-C4' energy: -28.699
flat angles C4'-P-C4' energy: -33.831
flat angles P-C4'-P energy: -22.080
tors. eta vs tors. theta energy: -25.160
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -447.258483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.258483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.772111 (E_RNA)
where:
Base-Base interactions energy: -292.916
where: short stacking energy: -118.200
Base-Backbone interact. energy: -1.165
local terms energy: -153.690213
where:
bonds (distance) C4'-P energy: -31.207
bonds (distance) P-C4' energy: -26.017
flat angles C4'-P-C4' energy: -38.051
flat angles P-C4'-P energy: -25.386
tors. eta vs tors. theta energy: -33.030
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -444.614513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.614513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.333944 (E_RNA)
where:
Base-Base interactions energy: -303.794
where: short stacking energy: -122.126
Base-Backbone interact. energy: -0.475
local terms energy: -141.065116
where:
bonds (distance) C4'-P energy: -22.351
bonds (distance) P-C4' energy: -30.057
flat angles C4'-P-C4' energy: -36.726
flat angles P-C4'-P energy: -16.474
tors. eta vs tors. theta energy: -35.458
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -431.676151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.676151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.372621 (E_RNA)
where:
Base-Base interactions energy: -303.625
where: short stacking energy: -114.831
Base-Backbone interact. energy: -0.333
local terms energy: -128.414132
where:
bonds (distance) C4'-P energy: -29.345
bonds (distance) P-C4' energy: -21.917
flat angles C4'-P-C4' energy: -33.549
flat angles P-C4'-P energy: -12.124
tors. eta vs tors. theta energy: -31.479
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -549.237896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.237896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.298346 (E_RNA)
where:
Base-Base interactions energy: -373.978
where: short stacking energy: -161.470
Base-Backbone interact. energy: -2.151
local terms energy: -173.168770
where:
bonds (distance) C4'-P energy: -27.914
bonds (distance) P-C4' energy: -35.785
flat angles C4'-P-C4' energy: -37.745
flat angles P-C4'-P energy: -27.309
tors. eta vs tors. theta energy: -44.416
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: 2
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -536.777737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.777737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.879391 (E_RNA)
where:
Base-Base interactions energy: -372.572
where: short stacking energy: -143.833
Base-Backbone interact. energy: -1.261
local terms energy: -163.047335
where:
bonds (distance) C4'-P energy: -30.154
bonds (distance) P-C4' energy: -34.087
flat angles C4'-P-C4' energy: -32.528
flat angles P-C4'-P energy: -25.059
tors. eta vs tors. theta energy: -41.219
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: 5
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -524.833722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.833722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.775431 (E_RNA)
where:
Base-Base interactions energy: -377.629
where: short stacking energy: -130.907
Base-Backbone interact. energy: 0.443
local terms energy: -148.589167
where:
bonds (distance) C4'-P energy: -26.965
bonds (distance) P-C4' energy: -26.676
flat angles C4'-P-C4' energy: -37.561
flat angles P-C4'-P energy: -21.094
tors. eta vs tors. theta energy: -36.293
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: 4, replica: 6
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -495.266707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.266707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.850230 (E_RNA)
where:
Base-Base interactions energy: -339.896
where: short stacking energy: -138.769
Base-Backbone interact. energy: -1.461
local terms energy: -154.493001
where:
bonds (distance) C4'-P energy: -27.598
bonds (distance) P-C4' energy: -32.657
flat angles C4'-P-C4' energy: -33.982
flat angles P-C4'-P energy: -25.569
tors. eta vs tors. theta energy: -34.687
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -505.840190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.840190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.249173 (E_RNA)
where:
Base-Base interactions energy: -351.509
where: short stacking energy: -143.057
Base-Backbone interact. energy: -1.091
local terms energy: -153.649292
where:
bonds (distance) C4'-P energy: -21.621
bonds (distance) P-C4' energy: -33.707
flat angles C4'-P-C4' energy: -37.161
flat angles P-C4'-P energy: -23.182
tors. eta vs tors. theta energy: -37.978
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -498.200013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.200013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.257384 (E_RNA)
where:
Base-Base interactions energy: -341.003
where: short stacking energy: -139.917
Base-Backbone interact. energy: 0.608
local terms energy: -157.862637
where:
bonds (distance) C4'-P energy: -33.195
bonds (distance) P-C4' energy: -33.475
flat angles C4'-P-C4' energy: -31.052
flat angles P-C4'-P energy: -20.676
tors. eta vs tors. theta energy: -39.464
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: 7, replica: 4
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -476.771561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.771561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.913714 (E_RNA)
where:
Base-Base interactions energy: -325.148
where: short stacking energy: -110.438
Base-Backbone interact. energy: -0.790
local terms energy: -150.975338
where:
bonds (distance) C4'-P energy: -23.935
bonds (distance) P-C4' energy: -32.947
flat angles C4'-P-C4' energy: -34.850
flat angles P-C4'-P energy: -22.829
tors. eta vs tors. theta energy: -36.414
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: 8, replica: 7
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -442.588564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.588564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.827382 (E_RNA)
where:
Base-Base interactions energy: -321.332
where: short stacking energy: -120.954
Base-Backbone interact. energy: -0.004
local terms energy: -123.490650
where:
bonds (distance) C4'-P energy: -26.361
bonds (distance) P-C4' energy: -29.288
flat angles C4'-P-C4' energy: -28.172
flat angles P-C4'-P energy: -14.261
tors. eta vs tors. theta energy: -25.408
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -415.181054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.181054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.443634 (E_RNA)
where:
Base-Base interactions energy: -303.161
where: short stacking energy: -118.058
Base-Backbone interact. energy: 1.515
local terms energy: -113.797524
where:
bonds (distance) C4'-P energy: -21.692
bonds (distance) P-C4' energy: -20.065
flat angles C4'-P-C4' energy: -28.906
flat angles P-C4'-P energy: -14.290
tors. eta vs tors. theta energy: -28.844
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: 10, replica: 8
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -449.523769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.523769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.835721 (E_RNA)
where:
Base-Base interactions energy: -325.050
where: short stacking energy: -124.927
Base-Backbone interact. energy: 2.989
local terms energy: -127.774549
where:
bonds (distance) C4'-P energy: -18.459
bonds (distance) P-C4' energy: -29.118
flat angles C4'-P-C4' energy: -29.860
flat angles P-C4'-P energy: -20.868
tors. eta vs tors. theta energy: -29.470
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -544.858388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.858388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.367854 (E_RNA)
where:
Base-Base interactions energy: -377.509
where: short stacking energy: -154.357
Base-Backbone interact. energy: -0.326
local terms energy: -167.533014
where:
bonds (distance) C4'-P energy: -30.865
bonds (distance) P-C4' energy: -32.072
flat angles C4'-P-C4' energy: -42.021
flat angles P-C4'-P energy: -16.212
tors. eta vs tors. theta energy: -46.363
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: 2
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -547.523781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.523781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.733490 (E_RNA)
where:
Base-Base interactions energy: -385.358
where: short stacking energy: -143.388
Base-Backbone interact. energy: 1.246
local terms energy: -163.621419
where:
bonds (distance) C4'-P energy: -31.401
bonds (distance) P-C4' energy: -33.114
flat angles C4'-P-C4' energy: -33.662
flat angles P-C4'-P energy: -22.049
tors. eta vs tors. theta energy: -43.396
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -534.452715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.452715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.645815 (E_RNA)
where:
Base-Base interactions energy: -371.723
where: short stacking energy: -153.514
Base-Backbone interact. energy: -0.084
local terms energy: -163.838910
where:
bonds (distance) C4'-P energy: -27.538
bonds (distance) P-C4' energy: -30.153
flat angles C4'-P-C4' energy: -35.472
flat angles P-C4'-P energy: -25.258
tors. eta vs tors. theta energy: -45.418
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -506.294509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.294509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.989623 (E_RNA)
where:
Base-Base interactions energy: -344.883
where: short stacking energy: -145.385
Base-Backbone interact. energy: -1.771
local terms energy: -160.334995
where:
bonds (distance) C4'-P energy: -34.644
bonds (distance) P-C4' energy: -35.515
flat angles C4'-P-C4' energy: -32.737
flat angles P-C4'-P energy: -15.396
tors. eta vs tors. theta energy: -42.043
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: 1
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -501.606251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.606251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.311754 (E_RNA)
where:
Base-Base interactions energy: -336.733
where: short stacking energy: -130.311
Base-Backbone interact. energy: 0.065
local terms energy: -165.643856
where:
bonds (distance) C4'-P energy: -34.761
bonds (distance) P-C4' energy: -34.640
flat angles C4'-P-C4' energy: -35.633
flat angles P-C4'-P energy: -27.258
tors. eta vs tors. theta energy: -33.351
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -486.304149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.304149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.833908 (E_RNA)
where:
Base-Base interactions energy: -334.993
where: short stacking energy: -142.792
Base-Backbone interact. energy: -0.782
local terms energy: -151.059108
where:
bonds (distance) C4'-P energy: -30.408
bonds (distance) P-C4' energy: -33.695
flat angles C4'-P-C4' energy: -37.718
flat angles P-C4'-P energy: -15.458
tors. eta vs tors. theta energy: -33.779
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: 7, replica: 4
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -485.455731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.455731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.278653 (E_RNA)
where:
Base-Base interactions energy: -343.997
where: short stacking energy: -124.788
Base-Backbone interact. energy: 0.097
local terms energy: -142.378918
where:
bonds (distance) C4'-P energy: -27.149
bonds (distance) P-C4' energy: -22.955
flat angles C4'-P-C4' energy: -30.695
flat angles P-C4'-P energy: -27.065
tors. eta vs tors. theta energy: -34.515
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -456.519583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.519583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.130215 (E_RNA)
where:
Base-Base interactions energy: -312.009
where: short stacking energy: -129.692
Base-Backbone interact. energy: -0.362
local terms energy: -144.758571
where:
bonds (distance) C4'-P energy: -30.771
bonds (distance) P-C4' energy: -30.052
flat angles C4'-P-C4' energy: -28.870
flat angles P-C4'-P energy: -15.040
tors. eta vs tors. theta energy: -40.026
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -424.648305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.648305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.780035 (E_RNA)
where:
Base-Base interactions energy: -311.831
where: short stacking energy: -118.391
Base-Backbone interact. energy: 1.346
local terms energy: -114.294459
where:
bonds (distance) C4'-P energy: -22.025
bonds (distance) P-C4' energy: -16.450
flat angles C4'-P-C4' energy: -35.614
flat angles P-C4'-P energy: -12.641
tors. eta vs tors. theta energy: -27.564
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: 10, replica: 8
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -427.628664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.628664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.881037 (E_RNA)
where:
Base-Base interactions energy: -301.212
where: short stacking energy: -109.748
Base-Backbone interact. energy: 1.144
local terms energy: -127.812987
where:
bonds (distance) C4'-P energy: -16.733
bonds (distance) P-C4' energy: -25.551
flat angles C4'-P-C4' energy: -29.859
flat angles P-C4'-P energy: -23.294
tors. eta vs tors. theta energy: -32.376
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: 1, replica: 10
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -550.652567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.652567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.365120 (E_RNA)
where:
Base-Base interactions energy: -380.405
where: short stacking energy: -155.088
Base-Backbone interact. energy: -0.459
local terms energy: -170.500854
where:
bonds (distance) C4'-P energy: -33.391
bonds (distance) P-C4' energy: -36.579
flat angles C4'-P-C4' energy: -36.640
flat angles P-C4'-P energy: -22.554
tors. eta vs tors. theta energy: -41.337
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: 2
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -548.138176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.138176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.361443 (E_RNA)
where:
Base-Base interactions energy: -388.494
where: short stacking energy: -155.345
Base-Backbone interact. energy: -0.156
local terms energy: -159.711059
where:
bonds (distance) C4'-P energy: -29.424
bonds (distance) P-C4' energy: -31.707
flat angles C4'-P-C4' energy: -34.076
flat angles P-C4'-P energy: -19.327
tors. eta vs tors. theta energy: -45.177
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -528.903705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.903705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.297448 (E_RNA)
where:
Base-Base interactions energy: -366.735
where: short stacking energy: -160.150
Base-Backbone interact. energy: -0.244
local terms energy: -163.318391
where:
bonds (distance) C4'-P energy: -33.340
bonds (distance) P-C4' energy: -32.957
flat angles C4'-P-C4' energy: -35.812
flat angles P-C4'-P energy: -18.991
tors. eta vs tors. theta energy: -42.219
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: 4, replica: 6
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -509.481771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.481771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.858364 (E_RNA)
where:
Base-Base interactions energy: -363.248
where: short stacking energy: -154.233
Base-Backbone interact. energy: 1.442
local terms energy: -148.053022
where:
bonds (distance) C4'-P energy: -25.423
bonds (distance) P-C4' energy: -33.940
flat angles C4'-P-C4' energy: -27.091
flat angles P-C4'-P energy: -22.743
tors. eta vs tors. theta energy: -38.855
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: 1
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -499.322905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.322905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.981233 (E_RNA)
where:
Base-Base interactions energy: -337.725
where: short stacking energy: -137.760
Base-Backbone interact. energy: -1.093
local terms energy: -161.162941
where:
bonds (distance) C4'-P energy: -29.982
bonds (distance) P-C4' energy: -33.939
flat angles C4'-P-C4' energy: -34.572
flat angles P-C4'-P energy: -24.313
tors. eta vs tors. theta energy: -38.357
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -475.123640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.123640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.201774 (E_RNA)
where:
Base-Base interactions energy: -327.334
where: short stacking energy: -127.123
Base-Backbone interact. energy: -1.441
local terms energy: -146.426859
where:
bonds (distance) C4'-P energy: -30.158
bonds (distance) P-C4' energy: -31.024
flat angles C4'-P-C4' energy: -31.982
flat angles P-C4'-P energy: -15.951
tors. eta vs tors. theta energy: -37.310
Dist. restrs. and SS energy: 0.078 (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: 4
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -481.524296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.524296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.187325 (E_RNA)
where:
Base-Base interactions energy: -332.228
where: short stacking energy: -141.992
Base-Backbone interact. energy: -0.386
local terms energy: -149.572809
where:
bonds (distance) C4'-P energy: -24.540
bonds (distance) P-C4' energy: -35.300
flat angles C4'-P-C4' energy: -35.142
flat angles P-C4'-P energy: -15.968
tors. eta vs tors. theta energy: -38.622
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: 7
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -441.596392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.596392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.163029 (E_RNA)
where:
Base-Base interactions energy: -304.055
where: short stacking energy: -117.620
Base-Backbone interact. energy: -0.322
local terms energy: -137.786596
where:
bonds (distance) C4'-P energy: -22.188
bonds (distance) P-C4' energy: -36.972
flat angles C4'-P-C4' energy: -34.844
flat angles P-C4'-P energy: -18.521
tors. eta vs tors. theta energy: -25.262
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: 9, replica: 3
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -404.735299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.735299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.338751 (E_RNA)
where:
Base-Base interactions energy: -299.994
where: short stacking energy: -120.895
Base-Backbone interact. energy: -0.073
local terms energy: -105.271960
where:
bonds (distance) C4'-P energy: -17.607
bonds (distance) P-C4' energy: -24.647
flat angles C4'-P-C4' energy: -29.581
flat angles P-C4'-P energy: -6.892
tors. eta vs tors. theta energy: -26.546
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -438.967292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.967292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.071185 (E_RNA)
where:
Base-Base interactions energy: -318.681
where: short stacking energy: -117.972
Base-Backbone interact. energy: 0.553
local terms energy: -121.942999
where:
bonds (distance) C4'-P energy: -21.021
bonds (distance) P-C4' energy: -25.457
flat angles C4'-P-C4' energy: -33.773
flat angles P-C4'-P energy: -14.518
tors. eta vs tors. theta energy: -27.174
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -560.924760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.924760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.195559 (E_RNA)
where:
Base-Base interactions energy: -384.783
where: short stacking energy: -152.228
Base-Backbone interact. energy: -0.077
local terms energy: -176.336120
where:
bonds (distance) C4'-P energy: -33.973
bonds (distance) P-C4' energy: -35.080
flat angles C4'-P-C4' energy: -35.670
flat angles P-C4'-P energy: -24.823
tors. eta vs tors. theta energy: -46.791
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: 10
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -542.087909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.087909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.970663 (E_RNA)
where:
Base-Base interactions energy: -382.586
where: short stacking energy: -156.184
Base-Backbone interact. energy: -0.550
local terms energy: -159.834513
where:
bonds (distance) C4'-P energy: -26.871
bonds (distance) P-C4' energy: -28.334
flat angles C4'-P-C4' energy: -36.343
flat angles P-C4'-P energy: -22.103
tors. eta vs tors. theta energy: -46.183
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: 3, replica: 5
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -533.043888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.043888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.650412 (E_RNA)
where:
Base-Base interactions energy: -376.829
where: short stacking energy: -145.801
Base-Backbone interact. energy: 2.018
local terms energy: -158.839377
where:
bonds (distance) C4'-P energy: -29.366
bonds (distance) P-C4' energy: -32.569
flat angles C4'-P-C4' energy: -34.534
flat angles P-C4'-P energy: -22.808
tors. eta vs tors. theta energy: -39.563
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: 4, replica: 6
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -500.884757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.884757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.204233 (E_RNA)
where:
Base-Base interactions energy: -347.132
where: short stacking energy: -149.796
Base-Backbone interact. energy: -1.085
local terms energy: -152.986880
where:
bonds (distance) C4'-P energy: -29.069
bonds (distance) P-C4' energy: -31.288
flat angles C4'-P-C4' energy: -32.641
flat angles P-C4'-P energy: -18.143
tors. eta vs tors. theta energy: -41.846
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -494.418395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.418395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.679876 (E_RNA)
where:
Base-Base interactions energy: -349.669
where: short stacking energy: -129.896
Base-Backbone interact. energy: 1.882
local terms energy: -146.892335
where:
bonds (distance) C4'-P energy: -27.683
bonds (distance) P-C4' energy: -28.240
flat angles C4'-P-C4' energy: -33.855
flat angles P-C4'-P energy: -22.424
tors. eta vs tors. theta energy: -34.691
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: 9
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -478.327458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.327458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.687270 (E_RNA)
where:
Base-Base interactions energy: -329.418
where: short stacking energy: -131.195
Base-Backbone interact. energy: 0.624
local terms energy: -149.892726
where:
bonds (distance) C4'-P energy: -32.591
bonds (distance) P-C4' energy: -33.817
flat angles C4'-P-C4' energy: -33.799
flat angles P-C4'-P energy: -15.622
tors. eta vs tors. theta energy: -34.064
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -491.340663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.340663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.045644 (E_RNA)
where:
Base-Base interactions energy: -341.273
where: short stacking energy: -136.622
Base-Backbone interact. energy: -0.619
local terms energy: -150.152804
where:
bonds (distance) C4'-P energy: -30.423
bonds (distance) P-C4' energy: -27.281
flat angles C4'-P-C4' energy: -33.876
flat angles P-C4'-P energy: -19.617
tors. eta vs tors. theta energy: -38.956
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -453.391846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.391846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.686719 (E_RNA)
where:
Base-Base interactions energy: -314.080
where: short stacking energy: -119.367
Base-Backbone interact. energy: -0.372
local terms energy: -139.234491
where:
bonds (distance) C4'-P energy: -36.186
bonds (distance) P-C4' energy: -23.712
flat angles C4'-P-C4' energy: -30.445
flat angles P-C4'-P energy: -16.258
tors. eta vs tors. theta energy: -32.633
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: 8
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -449.282110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.282110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.022726 (E_RNA)
where:
Base-Base interactions energy: -318.360
where: short stacking energy: -114.052
Base-Backbone interact. energy: -1.178
local terms energy: -130.485324
where:
bonds (distance) C4'-P energy: -37.215
bonds (distance) P-C4' energy: -25.953
flat angles C4'-P-C4' energy: -26.465
flat angles P-C4'-P energy: -14.352
tors. eta vs tors. theta energy: -26.501
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: 3
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -411.196012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.196012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.953178 (E_RNA)
where:
Base-Base interactions energy: -278.471
where: short stacking energy: -98.272
Base-Backbone interact. energy: 5.477
local terms energy: -138.959154
where:
bonds (distance) C4'-P energy: -28.919
bonds (distance) P-C4' energy: -27.774
flat angles C4'-P-C4' energy: -28.590
flat angles P-C4'-P energy: -25.619
tors. eta vs tors. theta energy: -28.058
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -558.205015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.205015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.424402 (E_RNA)
where:
Base-Base interactions energy: -387.214
where: short stacking energy: -143.681
Base-Backbone interact. energy: -1.409
local terms energy: -169.801494
where:
bonds (distance) C4'-P energy: -32.078
bonds (distance) P-C4' energy: -37.202
flat angles C4'-P-C4' energy: -36.444
flat angles P-C4'-P energy: -18.917
tors. eta vs tors. theta energy: -45.160
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: 2, replica: 10
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -537.005569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.005569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.828522 (E_RNA)
where:
Base-Base interactions energy: -371.316
where: short stacking energy: -158.168
Base-Backbone interact. energy: -0.597
local terms energy: -165.915427
where:
bonds (distance) C4'-P energy: -28.304
bonds (distance) P-C4' energy: -37.328
flat angles C4'-P-C4' energy: -35.915
flat angles P-C4'-P energy: -22.218
tors. eta vs tors. theta energy: -42.150
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: 5
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -535.277417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.277417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.635058 (E_RNA)
where:
Base-Base interactions energy: -369.526
where: short stacking energy: -148.584
Base-Backbone interact. energy: 0.366
local terms energy: -166.474540
where:
bonds (distance) C4'-P energy: -30.553
bonds (distance) P-C4' energy: -34.726
flat angles C4'-P-C4' energy: -37.051
flat angles P-C4'-P energy: -23.788
tors. eta vs tors. theta energy: -40.357
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: 4, replica: 1
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -488.039213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.039213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.822148 (E_RNA)
where:
Base-Base interactions energy: -333.173
where: short stacking energy: -135.576
Base-Backbone interact. energy: -0.627
local terms energy: -155.022657
where:
bonds (distance) C4'-P energy: -27.685
bonds (distance) P-C4' energy: -35.218
flat angles C4'-P-C4' energy: -32.704
flat angles P-C4'-P energy: -19.150
tors. eta vs tors. theta energy: -40.265
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -500.423809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.423809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.657150 (E_RNA)
where:
Base-Base interactions energy: -340.431
where: short stacking energy: -142.087
Base-Backbone interact. energy: -0.713
local terms energy: -159.513546
where:
bonds (distance) C4'-P energy: -26.702
bonds (distance) P-C4' energy: -34.542
flat angles C4'-P-C4' energy: -36.817
flat angles P-C4'-P energy: -22.536
tors. eta vs tors. theta energy: -38.917
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: 4
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -487.671748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.671748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.532346 (E_RNA)
where:
Base-Base interactions energy: -346.188
where: short stacking energy: -145.900
Base-Backbone interact. energy: 2.130
local terms energy: -144.474377
where:
bonds (distance) C4'-P energy: -25.604
bonds (distance) P-C4' energy: -31.946
flat angles C4'-P-C4' energy: -30.741
flat angles P-C4'-P energy: -18.171
tors. eta vs tors. theta energy: -38.012
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -474.747662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.747662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.153949 (E_RNA)
where:
Base-Base interactions energy: -337.724
where: short stacking energy: -138.587
Base-Backbone interact. energy: -0.884
local terms energy: -136.546244
where:
bonds (distance) C4'-P energy: -30.824
bonds (distance) P-C4' energy: -23.064
flat angles C4'-P-C4' energy: -29.822
flat angles P-C4'-P energy: -16.838
tors. eta vs tors. theta energy: -35.997
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: 8, replica: 8
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -468.988582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.988582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.310460 (E_RNA)
where:
Base-Base interactions energy: -325.700
where: short stacking energy: -138.342
Base-Backbone interact. energy: -1.356
local terms energy: -142.255306
where:
bonds (distance) C4'-P energy: -27.810
bonds (distance) P-C4' energy: -26.880
flat angles C4'-P-C4' energy: -28.641
flat angles P-C4'-P energy: -19.043
tors. eta vs tors. theta energy: -39.882
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: 7
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -459.476017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.476017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.496066 (E_RNA)
where:
Base-Base interactions energy: -338.231
where: short stacking energy: -134.110
Base-Backbone interact. energy: 0.959
local terms energy: -123.224112
where:
bonds (distance) C4'-P energy: -25.107
bonds (distance) P-C4' energy: -21.044
flat angles C4'-P-C4' energy: -21.417
flat angles P-C4'-P energy: -18.267
tors. eta vs tors. theta energy: -37.389
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -391.628148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.628148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.050738 (E_RNA)
where:
Base-Base interactions energy: -263.608
where: short stacking energy: -96.189
Base-Backbone interact. energy: 2.696
local terms energy: -132.138412
where:
bonds (distance) C4'-P energy: -27.294
bonds (distance) P-C4' energy: -30.868
flat angles C4'-P-C4' energy: -24.954
flat angles P-C4'-P energy: -21.551
tors. eta vs tors. theta energy: -27.472
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -560.397513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.397513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.711468 (E_RNA)
where:
Base-Base interactions energy: -393.253
where: short stacking energy: -167.848
Base-Backbone interact. energy: 0.132
local terms energy: -167.590899
where:
bonds (distance) C4'-P energy: -31.092
bonds (distance) P-C4' energy: -35.351
flat angles C4'-P-C4' energy: -34.944
flat angles P-C4'-P energy: -21.335
tors. eta vs tors. theta energy: -44.870
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: 2
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -531.545388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.545388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.833279 (E_RNA)
where:
Base-Base interactions energy: -367.191
where: short stacking energy: -137.516
Base-Backbone interact. energy: -0.449
local terms energy: -164.193441
where:
bonds (distance) C4'-P energy: -33.204
bonds (distance) P-C4' energy: -30.140
flat angles C4'-P-C4' energy: -35.624
flat angles P-C4'-P energy: -24.501
tors. eta vs tors. theta energy: -40.725
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -526.127618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.127618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.970959 (E_RNA)
where:
Base-Base interactions energy: -357.981
where: short stacking energy: -148.796
Base-Backbone interact. energy: -0.339
local terms energy: -168.651253
where:
bonds (distance) C4'-P energy: -29.238
bonds (distance) P-C4' energy: -33.230
flat angles C4'-P-C4' energy: -37.434
flat angles P-C4'-P energy: -21.139
tors. eta vs tors. theta energy: -47.611
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -510.100107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.100107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.230115 (E_RNA)
where:
Base-Base interactions energy: -353.211
where: short stacking energy: -138.331
Base-Backbone interact. energy: 0.162
local terms energy: -157.180976
where:
bonds (distance) C4'-P energy: -31.109
bonds (distance) P-C4' energy: -31.554
flat angles C4'-P-C4' energy: -33.331
flat angles P-C4'-P energy: -18.733
tors. eta vs tors. theta energy: -42.454
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: 5, replica: 4
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -497.097773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.097773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.980354 (E_RNA)
where:
Base-Base interactions energy: -329.577
where: short stacking energy: -142.895
Base-Backbone interact. energy: 0.109
local terms energy: -168.512571
where:
bonds (distance) C4'-P energy: -34.367
bonds (distance) P-C4' energy: -34.954
flat angles C4'-P-C4' energy: -31.304
flat angles P-C4'-P energy: -26.483
tors. eta vs tors. theta energy: -41.405
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: 6, replica: 6
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -488.080537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.080537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.662701 (E_RNA)
where:
Base-Base interactions energy: -339.024
where: short stacking energy: -137.710
Base-Backbone interact. energy: 0.582
local terms energy: -150.220030
where:
bonds (distance) C4'-P energy: -24.986
bonds (distance) P-C4' energy: -32.032
flat angles C4'-P-C4' energy: -33.961
flat angles P-C4'-P energy: -23.245
tors. eta vs tors. theta energy: -35.997
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -470.961841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.961841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.179744 (E_RNA)
where:
Base-Base interactions energy: -324.264
where: short stacking energy: -128.305
Base-Backbone interact. energy: -0.301
local terms energy: -146.614392
where:
bonds (distance) C4'-P energy: -28.287
bonds (distance) P-C4' energy: -29.482
flat angles C4'-P-C4' energy: -31.122
flat angles P-C4'-P energy: -18.291
tors. eta vs tors. theta energy: -39.431
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: 9
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -440.345171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.345171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.584773 (E_RNA)
where:
Base-Base interactions energy: -304.430
where: short stacking energy: -114.849
Base-Backbone interact. energy: 0.562
local terms energy: -136.716331
where:
bonds (distance) C4'-P energy: -26.133
bonds (distance) P-C4' energy: -33.217
flat angles C4'-P-C4' energy: -33.438
flat angles P-C4'-P energy: -15.189
tors. eta vs tors. theta energy: -28.739
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: 3
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -415.387160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.387160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.882056 (E_RNA)
where:
Base-Base interactions energy: -290.716
where: short stacking energy: -114.765
Base-Backbone interact. energy: -0.330
local terms energy: -124.835697
where:
bonds (distance) C4'-P energy: -25.552
bonds (distance) P-C4' energy: -33.951
flat angles C4'-P-C4' energy: -28.759
flat angles P-C4'-P energy: -9.315
tors. eta vs tors. theta energy: -27.258
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: 7
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -435.459893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.459893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.803836 (E_RNA)
where:
Base-Base interactions energy: -305.184
where: short stacking energy: -120.005
Base-Backbone interact. energy: -0.860
local terms energy: -131.758945
where:
bonds (distance) C4'-P energy: -22.187
bonds (distance) P-C4' energy: -27.942
flat angles C4'-P-C4' energy: -32.307
flat angles P-C4'-P energy: -12.673
tors. eta vs tors. theta energy: -36.651
Dist. restrs. and SS energy: 2.344 (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: 10
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -545.663276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.663276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.138840 (E_RNA)
where:
Base-Base interactions energy: -370.911
where: short stacking energy: -154.781
Base-Backbone interact. energy: -0.055
local terms energy: -175.173234
where:
bonds (distance) C4'-P energy: -32.728
bonds (distance) P-C4' energy: -36.987
flat angles C4'-P-C4' energy: -34.913
flat angles P-C4'-P energy: -27.332
tors. eta vs tors. theta energy: -43.214
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: 2, replica: 1
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -539.644388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.644388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.948610 (E_RNA)
where:
Base-Base interactions energy: -368.400
where: short stacking energy: -144.549
Base-Backbone interact. energy: -1.772
local terms energy: -170.776364
where:
bonds (distance) C4'-P energy: -35.208
bonds (distance) P-C4' energy: -29.827
flat angles C4'-P-C4' energy: -38.044
flat angles P-C4'-P energy: -21.705
tors. eta vs tors. theta energy: -45.992
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -537.579919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.579919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.745260 (E_RNA)
where:
Base-Base interactions energy: -372.899
where: short stacking energy: -155.578
Base-Backbone interact. energy: -0.278
local terms energy: -164.567287
where:
bonds (distance) C4'-P energy: -30.899
bonds (distance) P-C4' energy: -31.942
flat angles C4'-P-C4' energy: -32.958
flat angles P-C4'-P energy: -26.418
tors. eta vs tors. theta energy: -42.351
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: 4
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -523.001358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.001358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.424816 (E_RNA)
where:
Base-Base interactions energy: -364.605
where: short stacking energy: -154.812
Base-Backbone interact. energy: 3.696
local terms energy: -162.516246
where:
bonds (distance) C4'-P energy: -28.464
bonds (distance) P-C4' energy: -31.539
flat angles C4'-P-C4' energy: -39.578
flat angles P-C4'-P energy: -17.913
tors. eta vs tors. theta energy: -45.022
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -505.560324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.560324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.137235 (E_RNA)
where:
Base-Base interactions energy: -348.198
where: short stacking energy: -139.571
Base-Backbone interact. energy: 0.195
local terms energy: -158.134032
where:
bonds (distance) C4'-P energy: -32.326
bonds (distance) P-C4' energy: -24.817
flat angles C4'-P-C4' energy: -32.936
flat angles P-C4'-P energy: -25.272
tors. eta vs tors. theta energy: -42.783
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: 6
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -485.880817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.880817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.736008 (E_RNA)
where:
Base-Base interactions energy: -333.113
where: short stacking energy: -132.064
Base-Backbone interact. energy: -1.196
local terms energy: -152.427000
where:
bonds (distance) C4'-P energy: -25.214
bonds (distance) P-C4' energy: -40.594
flat angles C4'-P-C4' energy: -29.277
flat angles P-C4'-P energy: -22.805
tors. eta vs tors. theta energy: -34.537
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -465.904219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.904219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.036889 (E_RNA)
where:
Base-Base interactions energy: -339.975
where: short stacking energy: -135.044
Base-Backbone interact. energy: -0.841
local terms energy: -126.221005
where:
bonds (distance) C4'-P energy: -21.993
bonds (distance) P-C4' energy: -24.439
flat angles C4'-P-C4' energy: -27.725
flat angles P-C4'-P energy: -15.101
tors. eta vs tors. theta energy: -36.963
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: 8, replica: 3
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -431.771850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.771850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.252584 (E_RNA)
where:
Base-Base interactions energy: -295.734
where: short stacking energy: -116.206
Base-Backbone interact. energy: -0.225
local terms energy: -136.293830
where:
bonds (distance) C4'-P energy: -28.959
bonds (distance) P-C4' energy: -33.950
flat angles C4'-P-C4' energy: -30.221
flat angles P-C4'-P energy: -16.232
tors. eta vs tors. theta energy: -26.931
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -446.348122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.348122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.847779 (E_RNA)
where:
Base-Base interactions energy: -313.367
where: short stacking energy: -127.284
Base-Backbone interact. energy: -0.397
local terms energy: -133.083736
where:
bonds (distance) C4'-P energy: -18.700
bonds (distance) P-C4' energy: -30.973
flat angles C4'-P-C4' energy: -31.905
flat angles P-C4'-P energy: -23.472
tors. eta vs tors. theta energy: -28.033
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: 10, replica: 7
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -435.659230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.659230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.000664 (E_RNA)
where:
Base-Base interactions energy: -300.569
where: short stacking energy: -118.044
Base-Backbone interact. energy: 3.218
local terms energy: -138.649901
where:
bonds (distance) C4'-P energy: -22.960
bonds (distance) P-C4' energy: -28.974
flat angles C4'-P-C4' energy: -29.615
flat angles P-C4'-P energy: -24.858
tors. eta vs tors. theta energy: -32.242
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: 1, replica: 10
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -544.173467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.173467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.673209 (E_RNA)
where:
Base-Base interactions energy: -372.626
where: short stacking energy: -146.653
Base-Backbone interact. energy: -0.693
local terms energy: -171.354241
where:
bonds (distance) C4'-P energy: -33.925
bonds (distance) P-C4' energy: -30.153
flat angles C4'-P-C4' energy: -41.157
flat angles P-C4'-P energy: -27.287
tors. eta vs tors. theta energy: -38.832
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: 1
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -536.211559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.211559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.805114 (E_RNA)
where:
Base-Base interactions energy: -371.808
where: short stacking energy: -145.752
Base-Backbone interact. energy: 1.825
local terms energy: -166.821453
where:
bonds (distance) C4'-P energy: -32.914
bonds (distance) P-C4' energy: -33.556
flat angles C4'-P-C4' energy: -32.363
flat angles P-C4'-P energy: -26.037
tors. eta vs tors. theta energy: -41.951
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: 3, replica: 2
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -533.070164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.070164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.263113 (E_RNA)
where:
Base-Base interactions energy: -365.133
where: short stacking energy: -142.838
Base-Backbone interact. energy: -1.773
local terms energy: -166.357151
where:
bonds (distance) C4'-P energy: -30.887
bonds (distance) P-C4' energy: -35.084
flat angles C4'-P-C4' energy: -34.764
flat angles P-C4'-P energy: -23.238
tors. eta vs tors. theta energy: -42.385
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: 4
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -508.885714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.885714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.365941 (E_RNA)
where:
Base-Base interactions energy: -349.239
where: short stacking energy: -140.299
Base-Backbone interact. energy: 0.351
local terms energy: -160.478578
where:
bonds (distance) C4'-P energy: -28.568
bonds (distance) P-C4' energy: -32.947
flat angles C4'-P-C4' energy: -33.066
flat angles P-C4'-P energy: -24.944
tors. eta vs tors. theta energy: -40.953
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -502.893490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.893490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.391250 (E_RNA)
where:
Base-Base interactions energy: -352.097
where: short stacking energy: -152.608
Base-Backbone interact. energy: -1.022
local terms energy: -150.272323
where:
bonds (distance) C4'-P energy: -23.029
bonds (distance) P-C4' energy: -33.408
flat angles C4'-P-C4' energy: -34.043
flat angles P-C4'-P energy: -19.981
tors. eta vs tors. theta energy: -39.811
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: 6, replica: 5
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -487.327531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.327531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.692410 (E_RNA)
where:
Base-Base interactions energy: -344.588
where: short stacking energy: -140.748
Base-Backbone interact. energy: -0.485
local terms energy: -142.619741
where:
bonds (distance) C4'-P energy: -23.807
bonds (distance) P-C4' energy: -32.185
flat angles C4'-P-C4' energy: -25.854
flat angles P-C4'-P energy: -21.736
tors. eta vs tors. theta energy: -39.037
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -453.635249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.635249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.300267 (E_RNA)
where:
Base-Base interactions energy: -319.919
where: short stacking energy: -126.550
Base-Backbone interact. energy: -1.169
local terms energy: -133.211940
where:
bonds (distance) C4'-P energy: -22.393
bonds (distance) P-C4' energy: -24.184
flat angles C4'-P-C4' energy: -33.961
flat angles P-C4'-P energy: -18.201
tors. eta vs tors. theta energy: -34.472
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: 3
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -413.073456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.073456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.189831 (E_RNA)
where:
Base-Base interactions energy: -284.272
where: short stacking energy: -103.713
Base-Backbone interact. energy: -0.914
local terms energy: -130.003942
where:
bonds (distance) C4'-P energy: -22.672
bonds (distance) P-C4' energy: -27.052
flat angles C4'-P-C4' energy: -31.176
flat angles P-C4'-P energy: -21.061
tors. eta vs tors. theta energy: -28.044
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -461.434514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.434514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.802071 (E_RNA)
where:
Base-Base interactions energy: -334.880
where: short stacking energy: -132.308
Base-Backbone interact. energy: -1.224
local terms energy: -125.698567
where:
bonds (distance) C4'-P energy: -25.963
bonds (distance) P-C4' energy: -24.534
flat angles C4'-P-C4' energy: -30.421
flat angles P-C4'-P energy: -12.522
tors. eta vs tors. theta energy: -32.259
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: 9
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -444.932663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.932663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.212551 (E_RNA)
where:
Base-Base interactions energy: -319.250
where: short stacking energy: -121.734
Base-Backbone interact. energy: 1.711
local terms energy: -127.673425
where:
bonds (distance) C4'-P energy: -30.860
bonds (distance) P-C4' energy: -26.704
flat angles C4'-P-C4' energy: -28.753
flat angles P-C4'-P energy: -13.456
tors. eta vs tors. theta energy: -27.900
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: 1, replica: 10
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -551.082768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.082768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.266607 (E_RNA)
where:
Base-Base interactions energy: -378.735
where: short stacking energy: -155.158
Base-Backbone interact. energy: 1.112
local terms energy: -173.643410
where:
bonds (distance) C4'-P energy: -32.576
bonds (distance) P-C4' energy: -35.216
flat angles C4'-P-C4' energy: -41.112
flat angles P-C4'-P energy: -19.456
tors. eta vs tors. theta energy: -45.285
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: 1
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -549.069999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.069999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.005724 (E_RNA)
where:
Base-Base interactions energy: -381.007
where: short stacking energy: -152.721
Base-Backbone interact. energy: -0.424
local terms energy: -168.574600
where:
bonds (distance) C4'-P energy: -33.332
bonds (distance) P-C4' energy: -23.724
flat angles C4'-P-C4' energy: -39.615
flat angles P-C4'-P energy: -24.175
tors. eta vs tors. theta energy: -47.728
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: 2
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -541.128719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.128719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.341143 (E_RNA)
where:
Base-Base interactions energy: -366.221
where: short stacking energy: -144.495
Base-Backbone interact. energy: -2.032
local terms energy: -173.088412
where:
bonds (distance) C4'-P energy: -29.342
bonds (distance) P-C4' energy: -37.355
flat angles C4'-P-C4' energy: -35.403
flat angles P-C4'-P energy: -26.311
tors. eta vs tors. theta energy: -44.678
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: 207
Temperature: 1.050000
Total energy: -500.845103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.845103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.204167 (E_RNA)
where:
Base-Base interactions energy: -352.482
where: short stacking energy: -133.608
Base-Backbone interact. energy: -2.324
local terms energy: -146.398084
where:
bonds (distance) C4'-P energy: -25.524
bonds (distance) P-C4' energy: -36.342
flat angles C4'-P-C4' energy: -28.945
flat angles P-C4'-P energy: -23.780
tors. eta vs tors. theta energy: -31.806
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: 4
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -509.885407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.885407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.614690 (E_RNA)
where:
Base-Base interactions energy: -346.969
where: short stacking energy: -140.777
Base-Backbone interact. energy: -2.684
local terms energy: -160.961340
where:
bonds (distance) C4'-P energy: -28.279
bonds (distance) P-C4' energy: -33.076
flat angles C4'-P-C4' energy: -32.675
flat angles P-C4'-P energy: -22.510
tors. eta vs tors. theta energy: -44.422
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: 6, replica: 5
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -473.129538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.129538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.636077 (E_RNA)
where:
Base-Base interactions energy: -330.070
where: short stacking energy: -131.497
Base-Backbone interact. energy: -0.874
local terms energy: -142.691586
where:
bonds (distance) C4'-P energy: -29.031
bonds (distance) P-C4' energy: -32.079
flat angles C4'-P-C4' energy: -37.060
flat angles P-C4'-P energy: -13.515
tors. eta vs tors. theta energy: -31.007
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: 8
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -462.734642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.734642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.993551 (E_RNA)
where:
Base-Base interactions energy: -317.052
where: short stacking energy: -125.339
Base-Backbone interact. energy: -1.790
local terms energy: -144.151806
where:
bonds (distance) C4'-P energy: -30.100
bonds (distance) P-C4' energy: -25.254
flat angles C4'-P-C4' energy: -36.724
flat angles P-C4'-P energy: -18.742
tors. eta vs tors. theta energy: -33.333
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: 207
Temperature: 1.250000
Total energy: -481.000096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.000096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.038312 (E_RNA)
where:
Base-Base interactions energy: -340.825
where: short stacking energy: -129.622
Base-Backbone interact. energy: -0.201
local terms energy: -141.012668
where:
bonds (distance) C4'-P energy: -26.096
bonds (distance) P-C4' energy: -31.361
flat angles C4'-P-C4' energy: -29.205
flat angles P-C4'-P energy: -18.209
tors. eta vs tors. theta energy: -36.142
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -404.508967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.508967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.346254 (E_RNA)
where:
Base-Base interactions energy: -283.483
where: short stacking energy: -109.112
Base-Backbone interact. energy: -0.348
local terms energy: -121.515241
where:
bonds (distance) C4'-P energy: -25.599
bonds (distance) P-C4' energy: -21.650
flat angles C4'-P-C4' energy: -27.652
flat angles P-C4'-P energy: -12.714
tors. eta vs tors. theta energy: -33.900
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -434.018033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.018033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.372569 (E_RNA)
where:
Base-Base interactions energy: -311.968
where: short stacking energy: -119.921
Base-Backbone interact. energy: -0.262
local terms energy: -122.142318
where:
bonds (distance) C4'-P energy: -23.062
bonds (distance) P-C4' energy: -24.694
flat angles C4'-P-C4' energy: -26.633
flat angles P-C4'-P energy: -18.070
tors. eta vs tors. theta energy: -29.684
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -556.142519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.142519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.945878 (E_RNA)
where:
Base-Base interactions energy: -384.431
where: short stacking energy: -154.880
Base-Backbone interact. energy: -2.387
local terms energy: -170.127537
where:
bonds (distance) C4'-P energy: -32.647
bonds (distance) P-C4' energy: -30.233
flat angles C4'-P-C4' energy: -42.235
flat angles P-C4'-P energy: -27.620
tors. eta vs tors. theta energy: -37.391
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -546.306149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.306149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.080415 (E_RNA)
where:
Base-Base interactions energy: -383.594
where: short stacking energy: -148.215
Base-Backbone interact. energy: -0.828
local terms energy: -162.658325
where:
bonds (distance) C4'-P energy: -29.435
bonds (distance) P-C4' energy: -37.960
flat angles C4'-P-C4' energy: -35.835
flat angles P-C4'-P energy: -21.352
tors. eta vs tors. theta energy: -38.078
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -537.191134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.191134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.377984 (E_RNA)
where:
Base-Base interactions energy: -359.426
where: short stacking energy: -151.446
Base-Backbone interact. energy: -1.170
local terms energy: -176.782518
where:
bonds (distance) C4'-P energy: -30.625
bonds (distance) P-C4' energy: -31.979
flat angles C4'-P-C4' energy: -38.070
flat angles P-C4'-P energy: -28.579
tors. eta vs tors. theta energy: -47.530
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: 4, replica: 6
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -500.709581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.709581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.916004 (E_RNA)
where:
Base-Base interactions energy: -347.912
where: short stacking energy: -136.383
Base-Backbone interact. energy: -0.419
local terms energy: -152.584730
where:
bonds (distance) C4'-P energy: -25.640
bonds (distance) P-C4' energy: -32.626
flat angles C4'-P-C4' energy: -36.397
flat angles P-C4'-P energy: -27.234
tors. eta vs tors. theta energy: -30.688
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: 4
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -507.027808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.027808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.733122 (E_RNA)
where:
Base-Base interactions energy: -359.646
where: short stacking energy: -143.419
Base-Backbone interact. energy: -0.819
local terms energy: -147.267890
where:
bonds (distance) C4'-P energy: -27.839
bonds (distance) P-C4' energy: -20.959
flat angles C4'-P-C4' energy: -35.902
flat angles P-C4'-P energy: -23.546
tors. eta vs tors. theta energy: -39.022
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -467.897564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.897564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.466358 (E_RNA)
where:
Base-Base interactions energy: -320.913
where: short stacking energy: -130.885
Base-Backbone interact. energy: -0.839
local terms energy: -146.714319
where:
bonds (distance) C4'-P energy: -33.308
bonds (distance) P-C4' energy: -31.765
flat angles C4'-P-C4' energy: -26.126
flat angles P-C4'-P energy: -16.278
tors. eta vs tors. theta energy: -39.236
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -470.587047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.587047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.342691 (E_RNA)
where:
Base-Base interactions energy: -332.172
where: short stacking energy: -139.896
Base-Backbone interact. energy: -0.562
local terms energy: -138.608470
where:
bonds (distance) C4'-P energy: -25.752
bonds (distance) P-C4' energy: -26.380
flat angles C4'-P-C4' energy: -33.261
flat angles P-C4'-P energy: -18.261
tors. eta vs tors. theta energy: -34.956
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -448.237383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.237383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.634850 (E_RNA)
where:
Base-Base interactions energy: -324.854
where: short stacking energy: -125.483
Base-Backbone interact. energy: -1.489
local terms energy: -123.292022
where:
bonds (distance) C4'-P energy: -30.743
bonds (distance) P-C4' energy: -26.508
flat angles C4'-P-C4' energy: -21.874
flat angles P-C4'-P energy: -9.343
tors. eta vs tors. theta energy: -34.825
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: 9, replica: 9
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -421.947152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.947152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.024304 (E_RNA)
where:
Base-Base interactions energy: -292.624
where: short stacking energy: -115.780
Base-Backbone interact. energy: -1.336
local terms energy: -129.064381
where:
bonds (distance) C4'-P energy: -23.747
bonds (distance) P-C4' energy: -27.261
flat angles C4'-P-C4' energy: -25.049
flat angles P-C4'-P energy: -22.355
tors. eta vs tors. theta energy: -30.652
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: 10, replica: 3
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -407.942872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.942872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.412402 (E_RNA)
where:
Base-Base interactions energy: -278.413
where: short stacking energy: -102.267
Base-Backbone interact. energy: -0.343
local terms energy: -129.656435
where:
bonds (distance) C4'-P energy: -33.531
bonds (distance) P-C4' energy: -26.292
flat angles C4'-P-C4' energy: -27.325
flat angles P-C4'-P energy: -16.571
tors. eta vs tors. theta energy: -25.937
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: 1
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -550.851256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.851256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.279324 (E_RNA)
where:
Base-Base interactions energy: -380.579
where: short stacking energy: -149.837
Base-Backbone interact. energy: -1.070
local terms energy: -169.630232
where:
bonds (distance) C4'-P energy: -33.552
bonds (distance) P-C4' energy: -38.465
flat angles C4'-P-C4' energy: -32.638
flat angles P-C4'-P energy: -21.696
tors. eta vs tors. theta energy: -43.279
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -533.071310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.071310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.508228 (E_RNA)
where:
Base-Base interactions energy: -370.045
where: short stacking energy: -153.433
Base-Backbone interact. energy: -0.336
local terms energy: -163.126875
where:
bonds (distance) C4'-P energy: -21.551
bonds (distance) P-C4' energy: -34.722
flat angles C4'-P-C4' energy: -35.604
flat angles P-C4'-P energy: -25.899
tors. eta vs tors. theta energy: -45.350
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -537.895807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.895807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.056742 (E_RNA)
where:
Base-Base interactions energy: -364.849
where: short stacking energy: -148.322
Base-Backbone interact. energy: -0.039
local terms energy: -173.169232
where:
bonds (distance) C4'-P energy: -39.291
bonds (distance) P-C4' energy: -31.682
flat angles C4'-P-C4' energy: -34.543
flat angles P-C4'-P energy: -24.356
tors. eta vs tors. theta energy: -43.297
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: 4, replica: 4
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -519.373023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.373023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.214392 (E_RNA)
where:
Base-Base interactions energy: -358.276
where: short stacking energy: -149.213
Base-Backbone interact. energy: 0.589
local terms energy: -162.526725
where:
bonds (distance) C4'-P energy: -27.147
bonds (distance) P-C4' energy: -32.514
flat angles C4'-P-C4' energy: -35.247
flat angles P-C4'-P energy: -19.995
tors. eta vs tors. theta energy: -47.624
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: 6
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -473.978154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.978154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.245648 (E_RNA)
where:
Base-Base interactions energy: -326.310
where: short stacking energy: -129.113
Base-Backbone interact. energy: -0.975
local terms energy: -146.961101
where:
bonds (distance) C4'-P energy: -33.042
bonds (distance) P-C4' energy: -31.980
flat angles C4'-P-C4' energy: -30.174
flat angles P-C4'-P energy: -20.223
tors. eta vs tors. theta energy: -31.542
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -482.340298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.340298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.707739 (E_RNA)
where:
Base-Base interactions energy: -326.724
where: short stacking energy: -127.552
Base-Backbone interact. energy: -0.400
local terms energy: -155.583061
where:
bonds (distance) C4'-P energy: -31.855
bonds (distance) P-C4' energy: -30.625
flat angles C4'-P-C4' energy: -37.905
flat angles P-C4'-P energy: -21.701
tors. eta vs tors. theta energy: -33.497
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: 7, replica: 5
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -466.588769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.588769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.903530 (E_RNA)
where:
Base-Base interactions energy: -322.974
where: short stacking energy: -130.561
Base-Backbone interact. energy: -0.674
local terms energy: -147.255431
where:
bonds (distance) C4'-P energy: -28.146
bonds (distance) P-C4' energy: -33.433
flat angles C4'-P-C4' energy: -31.699
flat angles P-C4'-P energy: -17.909
tors. eta vs tors. theta energy: -36.069
Dist. restrs. and SS energy: 4.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -444.407260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.407260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.523970 (E_RNA)
where:
Base-Base interactions energy: -303.793
where: short stacking energy: -125.298
Base-Backbone interact. energy: -1.301
local terms energy: -139.429628
where:
bonds (distance) C4'-P energy: -26.606
bonds (distance) P-C4' energy: -28.336
flat angles C4'-P-C4' energy: -29.229
flat angles P-C4'-P energy: -25.800
tors. eta vs tors. theta energy: -29.458
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: 9, replica: 8
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -423.302309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.302309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.705450 (E_RNA)
where:
Base-Base interactions energy: -289.777
where: short stacking energy: -121.952
Base-Backbone interact. energy: -0.769
local terms energy: -134.160261
where:
bonds (distance) C4'-P energy: -19.943
bonds (distance) P-C4' energy: -31.059
flat angles C4'-P-C4' energy: -30.599
flat angles P-C4'-P energy: -17.023
tors. eta vs tors. theta energy: -35.538
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -410.164065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.164065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.787359 (E_RNA)
where:
Base-Base interactions energy: -279.608
where: short stacking energy: -108.437
Base-Backbone interact. energy: -0.409
local terms energy: -130.770016
where:
bonds (distance) C4'-P energy: -28.034
bonds (distance) P-C4' energy: -26.801
flat angles C4'-P-C4' energy: -31.512
flat angles P-C4'-P energy: -22.139
tors. eta vs tors. theta energy: -22.283
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: 1, replica: 1
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -562.184820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.184820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.590549 (E_RNA)
where:
Base-Base interactions energy: -384.680
where: short stacking energy: -156.457
Base-Backbone interact. energy: -1.009
local terms energy: -176.901546
where:
bonds (distance) C4'-P energy: -34.843
bonds (distance) P-C4' energy: -33.368
flat angles C4'-P-C4' energy: -36.600
flat angles P-C4'-P energy: -25.873
tors. eta vs tors. theta energy: -46.218
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: 2, replica: 10
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -539.391104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.391104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.806268 (E_RNA)
where:
Base-Base interactions energy: -377.503
where: short stacking energy: -145.044
Base-Backbone interact. energy: -1.221
local terms energy: -161.081617
where:
bonds (distance) C4'-P energy: -29.075
bonds (distance) P-C4' energy: -35.363
flat angles C4'-P-C4' energy: -35.373
flat angles P-C4'-P energy: -18.956
tors. eta vs tors. theta energy: -42.316
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: 2
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -529.983248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.983248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.763775 (E_RNA)
where:
Base-Base interactions energy: -377.418
where: short stacking energy: -159.000
Base-Backbone interact. energy: -0.566
local terms energy: -152.779824
where:
bonds (distance) C4'-P energy: -32.093
bonds (distance) P-C4' energy: -30.017
flat angles C4'-P-C4' energy: -28.731
flat angles P-C4'-P energy: -15.280
tors. eta vs tors. theta energy: -46.659
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -506.945137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.945137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.296742 (E_RNA)
where:
Base-Base interactions energy: -348.447
where: short stacking energy: -130.213
Base-Backbone interact. energy: -0.371
local terms energy: -158.478362
where:
bonds (distance) C4'-P energy: -31.872
bonds (distance) P-C4' energy: -35.994
flat angles C4'-P-C4' energy: -32.182
flat angles P-C4'-P energy: -19.443
tors. eta vs tors. theta energy: -38.988
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -511.148539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.148539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.236570 (E_RNA)
where:
Base-Base interactions energy: -361.008
where: short stacking energy: -140.752
Base-Backbone interact. energy: 2.729
local terms energy: -152.958211
where:
bonds (distance) C4'-P energy: -25.975
bonds (distance) P-C4' energy: -29.185
flat angles C4'-P-C4' energy: -34.589
flat angles P-C4'-P energy: -26.054
tors. eta vs tors. theta energy: -37.156
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -488.685315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.685315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.939941 (E_RNA)
where:
Base-Base interactions energy: -347.522
where: short stacking energy: -142.863
Base-Backbone interact. energy: 0.611
local terms energy: -142.029312
where:
bonds (distance) C4'-P energy: -28.173
bonds (distance) P-C4' energy: -27.978
flat angles C4'-P-C4' energy: -34.922
flat angles P-C4'-P energy: -18.281
tors. eta vs tors. theta energy: -32.675
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: 5
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -460.137043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.137043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.485817 (E_RNA)
where:
Base-Base interactions energy: -327.624
where: short stacking energy: -121.424
Base-Backbone interact. energy: 0.737
local terms energy: -133.598670
where:
bonds (distance) C4'-P energy: -21.376
bonds (distance) P-C4' energy: -29.244
flat angles C4'-P-C4' energy: -33.051
flat angles P-C4'-P energy: -13.730
tors. eta vs tors. theta energy: -36.198
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: 8, replica: 9
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -428.995546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.995546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.388973 (E_RNA)
where:
Base-Base interactions energy: -306.162
where: short stacking energy: -126.378
Base-Backbone interact. energy: -0.966
local terms energy: -122.260541
where:
bonds (distance) C4'-P energy: -25.855
bonds (distance) P-C4' energy: -22.958
flat angles C4'-P-C4' energy: -31.226
flat angles P-C4'-P energy: -15.956
tors. eta vs tors. theta energy: -26.266
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: 9, replica: 8
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -444.191463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.191463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.752078 (E_RNA)
where:
Base-Base interactions energy: -305.386
where: short stacking energy: -120.890
Base-Backbone interact. energy: -0.631
local terms energy: -142.735243
where:
bonds (distance) C4'-P energy: -35.462
bonds (distance) P-C4' energy: -27.194
flat angles C4'-P-C4' energy: -26.931
flat angles P-C4'-P energy: -17.462
tors. eta vs tors. theta energy: -35.687
Dist. restrs. and SS energy: 4.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -414.685549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.685549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.255172 (E_RNA)
where:
Base-Base interactions energy: -281.953
where: short stacking energy: -103.816
Base-Backbone interact. energy: -0.132
local terms energy: -133.169718
where:
bonds (distance) C4'-P energy: -29.589
bonds (distance) P-C4' energy: -34.287
flat angles C4'-P-C4' energy: -26.549
flat angles P-C4'-P energy: -14.876
tors. eta vs tors. theta energy: -27.869
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: 1, replica: 1
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -549.001461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.001461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.597360 (E_RNA)
where:
Base-Base interactions energy: -380.997
where: short stacking energy: -154.791
Base-Backbone interact. energy: -2.164
local terms energy: -166.435613
where:
bonds (distance) C4'-P energy: -32.321
bonds (distance) P-C4' energy: -30.052
flat angles C4'-P-C4' energy: -34.868
flat angles P-C4'-P energy: -27.993
tors. eta vs tors. theta energy: -41.201
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: 2, replica: 10
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -544.165043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.165043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.572631 (E_RNA)
where:
Base-Base interactions energy: -370.539
where: short stacking energy: -149.226
Base-Backbone interact. energy: 0.340
local terms energy: -174.374049
where:
bonds (distance) C4'-P energy: -33.815
bonds (distance) P-C4' energy: -29.848
flat angles C4'-P-C4' energy: -36.316
flat angles P-C4'-P energy: -33.111
tors. eta vs tors. theta energy: -41.283
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -534.615002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.615002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.777687 (E_RNA)
where:
Base-Base interactions energy: -377.051
where: short stacking energy: -142.878
Base-Backbone interact. energy: -0.560
local terms energy: -157.166353
where:
bonds (distance) C4'-P energy: -31.255
bonds (distance) P-C4' energy: -33.983
flat angles C4'-P-C4' energy: -32.435
flat angles P-C4'-P energy: -18.962
tors. eta vs tors. theta energy: -40.531
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: 7
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -517.263306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.263306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.805352 (E_RNA)
where:
Base-Base interactions energy: -357.925
where: short stacking energy: -150.703
Base-Backbone interact. energy: -0.550
local terms energy: -159.330684
where:
bonds (distance) C4'-P energy: -35.482
bonds (distance) P-C4' energy: -30.284
flat angles C4'-P-C4' energy: -29.376
flat angles P-C4'-P energy: -27.284
tors. eta vs tors. theta energy: -36.904
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -489.460822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.460822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.322256 (E_RNA)
where:
Base-Base interactions energy: -330.790
where: short stacking energy: -145.521
Base-Backbone interact. energy: -0.066
local terms energy: -160.466127
where:
bonds (distance) C4'-P energy: -27.731
bonds (distance) P-C4' energy: -34.630
flat angles C4'-P-C4' energy: -37.064
flat angles P-C4'-P energy: -25.175
tors. eta vs tors. theta energy: -35.867
Dist. restrs. and SS energy: 1.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -489.987285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.987285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.338589 (E_RNA)
where:
Base-Base interactions energy: -339.741
where: short stacking energy: -131.988
Base-Backbone interact. energy: -0.687
local terms energy: -149.910428
where:
bonds (distance) C4'-P energy: -28.659
bonds (distance) P-C4' energy: -31.874
flat angles C4'-P-C4' energy: -34.885
flat angles P-C4'-P energy: -16.570
tors. eta vs tors. theta energy: -37.922
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: 7, replica: 6
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -460.252999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.252999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.433994 (E_RNA)
where:
Base-Base interactions energy: -316.167
where: short stacking energy: -124.085
Base-Backbone interact. energy: -0.648
local terms energy: -143.618753
where:
bonds (distance) C4'-P energy: -20.738
bonds (distance) P-C4' energy: -34.521
flat angles C4'-P-C4' energy: -36.746
flat angles P-C4'-P energy: -22.626
tors. eta vs tors. theta energy: -28.988
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: 8, replica: 8
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -463.373689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.373689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.201313 (E_RNA)
where:
Base-Base interactions energy: -321.175
where: short stacking energy: -128.825
Base-Backbone interact. energy: -1.125
local terms energy: -141.901047
where:
bonds (distance) C4'-P energy: -34.885
bonds (distance) P-C4' energy: -27.554
flat angles C4'-P-C4' energy: -27.554
flat angles P-C4'-P energy: -17.157
tors. eta vs tors. theta energy: -34.751
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -433.956047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.956047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.316023 (E_RNA)
where:
Base-Base interactions energy: -308.625
where: short stacking energy: -128.888
Base-Backbone interact. energy: 0.120
local terms energy: -128.811067
where:
bonds (distance) C4'-P energy: -20.992
bonds (distance) P-C4' energy: -31.017
flat angles C4'-P-C4' energy: -32.968
flat angles P-C4'-P energy: -10.047
tors. eta vs tors. theta energy: -33.788
Dist. restrs. and SS energy: 3.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -400.415629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.415629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.789784 (E_RNA)
where:
Base-Base interactions energy: -274.874
where: short stacking energy: -105.912
Base-Backbone interact. energy: 2.264
local terms energy: -128.180216
where:
bonds (distance) C4'-P energy: -28.893
bonds (distance) P-C4' energy: -34.875
flat angles C4'-P-C4' energy: -25.118
flat angles P-C4'-P energy: -15.102
tors. eta vs tors. theta energy: -24.192
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -553.490246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.490246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.221116 (E_RNA)
where:
Base-Base interactions energy: -375.600
where: short stacking energy: -159.865
Base-Backbone interact. energy: -1.113
local terms energy: -177.508369
where:
bonds (distance) C4'-P energy: -31.681
bonds (distance) P-C4' energy: -36.314
flat angles C4'-P-C4' energy: -41.018
flat angles P-C4'-P energy: -21.133
tors. eta vs tors. theta energy: -47.363
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -534.399611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.399611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.719054 (E_RNA)
where:
Base-Base interactions energy: -363.349
where: short stacking energy: -152.360
Base-Backbone interact. energy: 0.249
local terms energy: -171.619059
where:
bonds (distance) C4'-P energy: -37.775
bonds (distance) P-C4' energy: -31.695
flat angles C4'-P-C4' energy: -39.729
flat angles P-C4'-P energy: -25.018
tors. eta vs tors. theta energy: -37.403
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: 2
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -537.398727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.398727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.749635 (E_RNA)
where:
Base-Base interactions energy: -380.013
where: short stacking energy: -134.058
Base-Backbone interact. energy: -2.491
local terms energy: -155.245748
where:
bonds (distance) C4'-P energy: -28.402
bonds (distance) P-C4' energy: -34.135
flat angles C4'-P-C4' energy: -35.633
flat angles P-C4'-P energy: -15.160
tors. eta vs tors. theta energy: -41.916
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: 4, replica: 7
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -500.831631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.831631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.421711 (E_RNA)
where:
Base-Base interactions energy: -345.456
where: short stacking energy: -140.313
Base-Backbone interact. energy: 0.785
local terms energy: -156.750347
where:
bonds (distance) C4'-P energy: -27.537
bonds (distance) P-C4' energy: -27.837
flat angles C4'-P-C4' energy: -36.573
flat angles P-C4'-P energy: -28.476
tors. eta vs tors. theta energy: -36.327
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -505.377411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.377411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.871963 (E_RNA)
where:
Base-Base interactions energy: -351.939
where: short stacking energy: -140.049
Base-Backbone interact. energy: -0.645
local terms energy: -153.287387
where:
bonds (distance) C4'-P energy: -33.087
bonds (distance) P-C4' energy: -24.683
flat angles C4'-P-C4' energy: -35.535
flat angles P-C4'-P energy: -19.562
tors. eta vs tors. theta energy: -40.419
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: 5
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -463.509326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.509326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.200174 (E_RNA)
where:
Base-Base interactions energy: -320.551
where: short stacking energy: -122.350
Base-Backbone interact. energy: -0.459
local terms energy: -143.190466
where:
bonds (distance) C4'-P energy: -31.602
bonds (distance) P-C4' energy: -34.464
flat angles C4'-P-C4' energy: -29.408
flat angles P-C4'-P energy: -13.626
tors. eta vs tors. theta energy: -34.091
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: 7, replica: 6
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -464.605771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.605771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.722300 (E_RNA)
where:
Base-Base interactions energy: -316.006
where: short stacking energy: -120.519
Base-Backbone interact. energy: 0.490
local terms energy: -149.205999
where:
bonds (distance) C4'-P energy: -31.386
bonds (distance) P-C4' energy: -30.065
flat angles C4'-P-C4' energy: -38.920
flat angles P-C4'-P energy: -19.355
tors. eta vs tors. theta energy: -29.480
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: 8
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -460.514621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.514621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.037639 (E_RNA)
where:
Base-Base interactions energy: -314.299
where: short stacking energy: -126.944
Base-Backbone interact. energy: -0.802
local terms energy: -145.936252
where:
bonds (distance) C4'-P energy: -32.126
bonds (distance) P-C4' energy: -24.029
flat angles C4'-P-C4' energy: -34.677
flat angles P-C4'-P energy: -19.607
tors. eta vs tors. theta energy: -35.496
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -406.588499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.588499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.124956 (E_RNA)
where:
Base-Base interactions energy: -289.053
where: short stacking energy: -113.975
Base-Backbone interact. energy: 1.056
local terms energy: -124.128562
where:
bonds (distance) C4'-P energy: -27.173
bonds (distance) P-C4' energy: -26.746
flat angles C4'-P-C4' energy: -30.325
flat angles P-C4'-P energy: -20.270
tors. eta vs tors. theta energy: -19.615
Dist. restrs. and SS energy: 5.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -418.226321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.226321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.529349 (E_RNA)
where:
Base-Base interactions energy: -293.266
where: short stacking energy: -113.787
Base-Backbone interact. energy: 0.081
local terms energy: -128.343681
where:
bonds (distance) C4'-P energy: -27.181
bonds (distance) P-C4' energy: -30.186
flat angles C4'-P-C4' energy: -26.959
flat angles P-C4'-P energy: -6.156
tors. eta vs tors. theta energy: -37.862
Dist. restrs. and SS energy: 3.303 (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: 1
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -553.942875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.942875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.353511 (E_RNA)
where:
Base-Base interactions energy: -379.696
where: short stacking energy: -153.243
Base-Backbone interact. energy: -0.115
local terms energy: -174.543077
where:
bonds (distance) C4'-P energy: -32.475
bonds (distance) P-C4' energy: -36.310
flat angles C4'-P-C4' energy: -36.380
flat angles P-C4'-P energy: -26.153
tors. eta vs tors. theta energy: -43.226
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: 2, replica: 2
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -542.197870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.197870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.001863 (E_RNA)
where:
Base-Base interactions energy: -371.542
where: short stacking energy: -149.197
Base-Backbone interact. energy: 1.747
local terms energy: -173.206908
where:
bonds (distance) C4'-P energy: -36.019
bonds (distance) P-C4' energy: -33.091
flat angles C4'-P-C4' energy: -38.119
flat angles P-C4'-P energy: -20.575
tors. eta vs tors. theta energy: -45.403
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: 10
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -518.139738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.139738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.034904 (E_RNA)
where:
Base-Base interactions energy: -358.699
where: short stacking energy: -154.840
Base-Backbone interact. energy: -0.547
local terms energy: -159.789125
where:
bonds (distance) C4'-P energy: -33.781
bonds (distance) P-C4' energy: -33.974
flat angles C4'-P-C4' energy: -32.032
flat angles P-C4'-P energy: -20.210
tors. eta vs tors. theta energy: -39.792
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -520.479338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.479338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.836592 (E_RNA)
where:
Base-Base interactions energy: -354.584
where: short stacking energy: -152.605
Base-Backbone interact. energy: 2.475
local terms energy: -168.726984
where:
bonds (distance) C4'-P energy: -30.941
bonds (distance) P-C4' energy: -30.584
flat angles C4'-P-C4' energy: -37.401
flat angles P-C4'-P energy: -21.994
tors. eta vs tors. theta energy: -47.806
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: 5, replica: 7
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -493.127504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.127504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.419074 (E_RNA)
where:
Base-Base interactions energy: -342.154
where: short stacking energy: -133.142
Base-Backbone interact. energy: -1.432
local terms energy: -149.832527
where:
bonds (distance) C4'-P energy: -30.078
bonds (distance) P-C4' energy: -29.630
flat angles C4'-P-C4' energy: -36.027
flat angles P-C4'-P energy: -18.561
tors. eta vs tors. theta energy: -35.537
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: 6
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -477.792685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.792685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.897685 (E_RNA)
where:
Base-Base interactions energy: -328.679
where: short stacking energy: -136.995
Base-Backbone interact. energy: 2.799
local terms energy: -152.017657
where:
bonds (distance) C4'-P energy: -26.145
bonds (distance) P-C4' energy: -39.012
flat angles C4'-P-C4' energy: -30.500
flat angles P-C4'-P energy: -16.020
tors. eta vs tors. theta energy: -40.341
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: 7, replica: 5
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -463.772427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.772427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.016363 (E_RNA)
where:
Base-Base interactions energy: -314.446
where: short stacking energy: -115.399
Base-Backbone interact. energy: 0.494
local terms energy: -150.064630
where:
bonds (distance) C4'-P energy: -28.393
bonds (distance) P-C4' energy: -31.737
flat angles C4'-P-C4' energy: -34.192
flat angles P-C4'-P energy: -17.448
tors. eta vs tors. theta energy: -38.294
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -464.833054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.833054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.091299 (E_RNA)
where:
Base-Base interactions energy: -317.984
where: short stacking energy: -131.819
Base-Backbone interact. energy: -0.775
local terms energy: -146.331803
where:
bonds (distance) C4'-P energy: -29.744
bonds (distance) P-C4' energy: -30.216
flat angles C4'-P-C4' energy: -28.124
flat angles P-C4'-P energy: -20.285
tors. eta vs tors. theta energy: -37.963
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: 3
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -422.856943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.856943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.953770 (E_RNA)
where:
Base-Base interactions energy: -296.285
where: short stacking energy: -122.511
Base-Backbone interact. energy: -1.987
local terms energy: -129.681686
where:
bonds (distance) C4'-P energy: -27.537
bonds (distance) P-C4' energy: -24.736
flat angles C4'-P-C4' energy: -29.043
flat angles P-C4'-P energy: -18.464
tors. eta vs tors. theta energy: -29.902
Dist. restrs. and SS energy: 5.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -418.853381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.853381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.478196 (E_RNA)
where:
Base-Base interactions energy: -291.906
where: short stacking energy: -123.471
Base-Backbone interact. energy: -0.859
local terms energy: -129.713941
where:
bonds (distance) C4'-P energy: -23.251
bonds (distance) P-C4' energy: -27.249
flat angles C4'-P-C4' energy: -31.988
flat angles P-C4'-P energy: -16.814
tors. eta vs tors. theta energy: -30.412
Dist. restrs. and SS energy: 3.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -556.350252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.350252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.707626 (E_RNA)
where:
Base-Base interactions energy: -390.014
where: short stacking energy: -150.366
Base-Backbone interact. energy: -0.865
local terms energy: -165.828521
where:
bonds (distance) C4'-P energy: -31.792
bonds (distance) P-C4' energy: -34.352
flat angles C4'-P-C4' energy: -31.174
flat angles P-C4'-P energy: -24.176
tors. eta vs tors. theta energy: -44.334
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -556.028045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.028045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.508501 (E_RNA)
where:
Base-Base interactions energy: -382.690
where: short stacking energy: -156.462
Base-Backbone interact. energy: -0.657
local terms energy: -173.162367
where:
bonds (distance) C4'-P energy: -35.159
bonds (distance) P-C4' energy: -34.382
flat angles C4'-P-C4' energy: -37.165
flat angles P-C4'-P energy: -22.385
tors. eta vs tors. theta energy: -44.072
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: 3, replica: 4
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -514.084272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.084272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.480113 (E_RNA)
where:
Base-Base interactions energy: -365.269
where: short stacking energy: -146.712
Base-Backbone interact. energy: -0.487
local terms energy: -148.723611
where:
bonds (distance) C4'-P energy: -30.909
bonds (distance) P-C4' energy: -28.100
flat angles C4'-P-C4' energy: -34.382
flat angles P-C4'-P energy: -12.210
tors. eta vs tors. theta energy: -43.122
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -515.084055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.084055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.324571 (E_RNA)
where:
Base-Base interactions energy: -359.013
where: short stacking energy: -144.070
Base-Backbone interact. energy: -0.584
local terms energy: -155.727290
where:
bonds (distance) C4'-P energy: -30.302
bonds (distance) P-C4' energy: -32.561
flat angles C4'-P-C4' energy: -29.615
flat angles P-C4'-P energy: -22.557
tors. eta vs tors. theta energy: -40.692
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: 6
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -488.357882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.357882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.551389 (E_RNA)
where:
Base-Base interactions energy: -329.146
where: short stacking energy: -137.285
Base-Backbone interact. energy: -0.865
local terms energy: -158.541138
where:
bonds (distance) C4'-P energy: -31.919
bonds (distance) P-C4' energy: -27.533
flat angles C4'-P-C4' energy: -33.217
flat angles P-C4'-P energy: -25.180
tors. eta vs tors. theta energy: -40.692
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -482.592959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.592959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.843606 (E_RNA)
where:
Base-Base interactions energy: -330.720
where: short stacking energy: -142.083
Base-Backbone interact. energy: -0.121
local terms energy: -152.002435
where:
bonds (distance) C4'-P energy: -29.551
bonds (distance) P-C4' energy: -36.816
flat angles C4'-P-C4' energy: -32.650
flat angles P-C4'-P energy: -20.890
tors. eta vs tors. theta energy: -32.095
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: 8
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -477.996891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.996891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.028048 (E_RNA)
where:
Base-Base interactions energy: -336.050
where: short stacking energy: -126.828
Base-Backbone interact. energy: -0.175
local terms energy: -142.802584
where:
bonds (distance) C4'-P energy: -25.454
bonds (distance) P-C4' energy: -30.341
flat angles C4'-P-C4' energy: -30.220
flat angles P-C4'-P energy: -12.623
tors. eta vs tors. theta energy: -44.164
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: 5
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -451.040175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.040175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.818206 (E_RNA)
where:
Base-Base interactions energy: -290.054
where: short stacking energy: -106.039
Base-Backbone interact. energy: -0.535
local terms energy: -161.229187
where:
bonds (distance) C4'-P energy: -40.507
bonds (distance) P-C4' energy: -33.316
flat angles C4'-P-C4' energy: -35.263
flat angles P-C4'-P energy: -15.392
tors. eta vs tors. theta energy: -36.751
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: 9
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -449.387149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.387149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.938232 (E_RNA)
where:
Base-Base interactions energy: -321.156
where: short stacking energy: -126.153
Base-Backbone interact. energy: -1.193
local terms energy: -131.588981
where:
bonds (distance) C4'-P energy: -27.547
bonds (distance) P-C4' energy: -28.030
flat angles C4'-P-C4' energy: -27.124
flat angles P-C4'-P energy: -12.882
tors. eta vs tors. theta energy: -36.007
Dist. restrs. and SS energy: 4.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -413.770702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.770702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.065324 (E_RNA)
where:
Base-Base interactions energy: -292.542
where: short stacking energy: -114.662
Base-Backbone interact. energy: -0.300
local terms energy: -121.223544
where:
bonds (distance) C4'-P energy: -22.961
bonds (distance) P-C4' energy: -28.371
flat angles C4'-P-C4' energy: -25.740
flat angles P-C4'-P energy: -10.928
tors. eta vs tors. theta energy: -33.224
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: 1
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -559.360155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.360155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.752692 (E_RNA)
where:
Base-Base interactions energy: -384.023
where: short stacking energy: -152.963
Base-Backbone interact. energy: -1.131
local terms energy: -174.598325
where:
bonds (distance) C4'-P energy: -37.306
bonds (distance) P-C4' energy: -27.707
flat angles C4'-P-C4' energy: -40.673
flat angles P-C4'-P energy: -24.492
tors. eta vs tors. theta energy: -44.420
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: 2, replica: 2
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -550.991363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.991363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.084341 (E_RNA)
where:
Base-Base interactions energy: -383.352
where: short stacking energy: -146.635
Base-Backbone interact. energy: -1.683
local terms energy: -166.049095
where:
bonds (distance) C4'-P energy: -36.249
bonds (distance) P-C4' energy: -28.871
flat angles C4'-P-C4' energy: -40.334
flat angles P-C4'-P energy: -18.050
tors. eta vs tors. theta energy: -42.545
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: 3, replica: 4
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -536.532602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.532602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.130646 (E_RNA)
where:
Base-Base interactions energy: -369.211
where: short stacking energy: -156.210
Base-Backbone interact. energy: -1.171
local terms energy: -167.748528
where:
bonds (distance) C4'-P energy: -30.038
bonds (distance) P-C4' energy: -34.492
flat angles C4'-P-C4' energy: -35.155
flat angles P-C4'-P energy: -24.764
tors. eta vs tors. theta energy: -43.299
Dist. restrs. and SS energy: 1.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -523.083197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.083197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.521714 (E_RNA)
where:
Base-Base interactions energy: -364.124
where: short stacking energy: -147.767
Base-Backbone interact. energy: -0.418
local terms energy: -158.980333
where:
bonds (distance) C4'-P energy: -33.454
bonds (distance) P-C4' energy: -28.442
flat angles C4'-P-C4' energy: -33.109
flat angles P-C4'-P energy: -21.252
tors. eta vs tors. theta energy: -42.723
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -487.102983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.102983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.290521 (E_RNA)
where:
Base-Base interactions energy: -329.032
where: short stacking energy: -116.868
Base-Backbone interact. energy: -0.620
local terms energy: -157.638949
where:
bonds (distance) C4'-P energy: -28.385
bonds (distance) P-C4' energy: -42.049
flat angles C4'-P-C4' energy: -30.247
flat angles P-C4'-P energy: -22.500
tors. eta vs tors. theta energy: -34.458
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: 8
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -475.471424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.471424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.363875 (E_RNA)
where:
Base-Base interactions energy: -327.868
where: short stacking energy: -137.429
Base-Backbone interact. energy: -0.106
local terms energy: -148.389651
where:
bonds (distance) C4'-P energy: -27.189
bonds (distance) P-C4' energy: -27.924
flat angles C4'-P-C4' energy: -32.387
flat angles P-C4'-P energy: -21.275
tors. eta vs tors. theta energy: -39.615
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -457.102036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.102036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.233550 (E_RNA)
where:
Base-Base interactions energy: -314.626
where: short stacking energy: -125.716
Base-Backbone interact. energy: -0.384
local terms energy: -142.223405
where:
bonds (distance) C4'-P energy: -30.152
bonds (distance) P-C4' energy: -25.194
flat angles C4'-P-C4' energy: -30.799
flat angles P-C4'-P energy: -19.522
tors. eta vs tors. theta energy: -36.555
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: 5
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -465.224566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.224566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.350352 (E_RNA)
where:
Base-Base interactions energy: -323.474
where: short stacking energy: -129.736
Base-Backbone interact. energy: -0.590
local terms energy: -141.286601
where:
bonds (distance) C4'-P energy: -28.912
bonds (distance) P-C4' energy: -31.516
flat angles C4'-P-C4' energy: -30.038
flat angles P-C4'-P energy: -16.684
tors. eta vs tors. theta energy: -34.135
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: 9, replica: 9
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -434.336192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.336192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.462984 (E_RNA)
where:
Base-Base interactions energy: -293.340
where: short stacking energy: -114.508
Base-Backbone interact. energy: -0.300
local terms energy: -140.822885
where:
bonds (distance) C4'-P energy: -21.976
bonds (distance) P-C4' energy: -29.713
flat angles C4'-P-C4' energy: -33.095
flat angles P-C4'-P energy: -24.092
tors. eta vs tors. theta energy: -31.947
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: 10, replica: 3
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -418.848260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.848260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.174927 (E_RNA)
where:
Base-Base interactions energy: -296.406
where: short stacking energy: -99.382
Base-Backbone interact. energy: -0.671
local terms energy: -122.098150
where:
bonds (distance) C4'-P energy: -26.843
bonds (distance) P-C4' energy: -22.563
flat angles C4'-P-C4' energy: -26.974
flat angles P-C4'-P energy: -19.737
tors. eta vs tors. theta energy: -25.981
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: 1, replica: 1
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -554.332901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.332901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.988619 (E_RNA)
where:
Base-Base interactions energy: -385.565
where: short stacking energy: -152.397
Base-Backbone interact. energy: -2.423
local terms energy: -167.001256
where:
bonds (distance) C4'-P energy: -31.101
bonds (distance) P-C4' energy: -32.705
flat angles C4'-P-C4' energy: -35.134
flat angles P-C4'-P energy: -22.743
tors. eta vs tors. theta energy: -45.319
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: 2, replica: 2
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -552.346008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.346008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.845402 (E_RNA)
where:
Base-Base interactions energy: -387.427
where: short stacking energy: -158.736
Base-Backbone interact. energy: -1.863
local terms energy: -163.555305
where:
bonds (distance) C4'-P energy: -30.202
bonds (distance) P-C4' energy: -29.315
flat angles C4'-P-C4' energy: -36.206
flat angles P-C4'-P energy: -19.503
tors. eta vs tors. theta energy: -48.329
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: 4
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -544.945089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.945089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.010709 (E_RNA)
where:
Base-Base interactions energy: -371.231
where: short stacking energy: -154.776
Base-Backbone interact. energy: -0.686
local terms energy: -174.093897
where:
bonds (distance) C4'-P energy: -30.469
bonds (distance) P-C4' energy: -34.544
flat angles C4'-P-C4' energy: -36.704
flat angles P-C4'-P energy: -28.436
tors. eta vs tors. theta energy: -43.941
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: 4, replica: 10
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -516.370683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.370683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.453066 (E_RNA)
where:
Base-Base interactions energy: -356.231
where: short stacking energy: -145.134
Base-Backbone interact. energy: -0.428
local terms energy: -160.794030
where:
bonds (distance) C4'-P energy: -28.008
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -36.917
flat angles P-C4'-P energy: -25.617
tors. eta vs tors. theta energy: -42.245
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -495.722886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.722886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.897038 (E_RNA)
where:
Base-Base interactions energy: -334.151
where: short stacking energy: -128.988
Base-Backbone interact. energy: 2.446
local terms energy: -165.192285
where:
bonds (distance) C4'-P energy: -27.598
bonds (distance) P-C4' energy: -34.157
flat angles C4'-P-C4' energy: -37.047
flat angles P-C4'-P energy: -27.464
tors. eta vs tors. theta energy: -38.926
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: 6, replica: 6
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -470.190691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.190691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.719555 (E_RNA)
where:
Base-Base interactions energy: -330.261
where: short stacking energy: -127.699
Base-Backbone interact. energy: -1.152
local terms energy: -139.306238
where:
bonds (distance) C4'-P energy: -23.948
bonds (distance) P-C4' energy: -34.909
flat angles C4'-P-C4' energy: -32.564
flat angles P-C4'-P energy: -17.957
tors. eta vs tors. theta energy: -29.928
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: 5
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -474.198282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.198282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.355317 (E_RNA)
where:
Base-Base interactions energy: -328.434
where: short stacking energy: -122.103
Base-Backbone interact. energy: 0.534
local terms energy: -146.455871
where:
bonds (distance) C4'-P energy: -32.727
bonds (distance) P-C4' energy: -30.990
flat angles C4'-P-C4' energy: -26.832
flat angles P-C4'-P energy: -21.666
tors. eta vs tors. theta energy: -34.241
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -464.018239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.018239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.537584 (E_RNA)
where:
Base-Base interactions energy: -326.918
where: short stacking energy: -117.326
Base-Backbone interact. energy: -0.770
local terms energy: -136.849803
where:
bonds (distance) C4'-P energy: -26.414
bonds (distance) P-C4' energy: -35.670
flat angles C4'-P-C4' energy: -23.483
flat angles P-C4'-P energy: -17.503
tors. eta vs tors. theta energy: -33.780
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -442.149556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.149556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.408695 (E_RNA)
where:
Base-Base interactions energy: -306.193
where: short stacking energy: -124.090
Base-Backbone interact. energy: -0.206
local terms energy: -136.009632
where:
bonds (distance) C4'-P energy: -26.785
bonds (distance) P-C4' energy: -28.493
flat angles C4'-P-C4' energy: -29.827
flat angles P-C4'-P energy: -21.677
tors. eta vs tors. theta energy: -29.228
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: 9
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -412.618284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.618284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.044156 (E_RNA)
where:
Base-Base interactions energy: -289.899
where: short stacking energy: -102.734
Base-Backbone interact. energy: -0.638
local terms energy: -122.507517
where:
bonds (distance) C4'-P energy: -22.747
bonds (distance) P-C4' energy: -26.829
flat angles C4'-P-C4' energy: -26.904
flat angles P-C4'-P energy: -15.927
tors. eta vs tors. theta energy: -30.102
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -564.847402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.847402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.118176 (E_RNA)
where:
Base-Base interactions energy: -391.923
where: short stacking energy: -158.746
Base-Backbone interact. energy: -0.584
local terms energy: -172.610710
where:
bonds (distance) C4'-P energy: -34.167
bonds (distance) P-C4' energy: -39.103
flat angles C4'-P-C4' energy: -33.278
flat angles P-C4'-P energy: -19.139
tors. eta vs tors. theta energy: -46.924
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: 2
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -545.372042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.372042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.004804 (E_RNA)
where:
Base-Base interactions energy: -370.004
where: short stacking energy: -144.447
Base-Backbone interact. energy: -0.569
local terms energy: -175.432341
where:
bonds (distance) C4'-P energy: -35.220
bonds (distance) P-C4' energy: -35.541
flat angles C4'-P-C4' energy: -39.243
flat angles P-C4'-P energy: -25.165
tors. eta vs tors. theta energy: -40.262
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: 4
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -530.762286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.762286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.241216 (E_RNA)
where:
Base-Base interactions energy: -379.320
where: short stacking energy: -149.162
Base-Backbone interact. energy: -0.487
local terms energy: -151.434478
where:
bonds (distance) C4'-P energy: -31.086
bonds (distance) P-C4' energy: -26.384
flat angles C4'-P-C4' energy: -36.665
flat angles P-C4'-P energy: -18.562
tors. eta vs tors. theta energy: -38.738
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -514.775157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.775157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.307653 (E_RNA)
where:
Base-Base interactions energy: -352.316
where: short stacking energy: -144.619
Base-Backbone interact. energy: -1.736
local terms energy: -162.256063
where:
bonds (distance) C4'-P energy: -32.727
bonds (distance) P-C4' energy: -33.672
flat angles C4'-P-C4' energy: -30.557
flat angles P-C4'-P energy: -25.775
tors. eta vs tors. theta energy: -39.526
Dist. restrs. and SS energy: 1.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -506.900898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.900898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.208365 (E_RNA)
where:
Base-Base interactions energy: -353.116
where: short stacking energy: -150.568
Base-Backbone interact. energy: -0.381
local terms energy: -153.711313
where:
bonds (distance) C4'-P energy: -29.027
bonds (distance) P-C4' energy: -32.018
flat angles C4'-P-C4' energy: -31.431
flat angles P-C4'-P energy: -20.082
tors. eta vs tors. theta energy: -41.153
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: 6
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -488.371574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.371574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.425288 (E_RNA)
where:
Base-Base interactions energy: -335.048
where: short stacking energy: -126.204
Base-Backbone interact. energy: -0.531
local terms energy: -152.846291
where:
bonds (distance) C4'-P energy: -37.938
bonds (distance) P-C4' energy: -35.494
flat angles C4'-P-C4' energy: -31.067
flat angles P-C4'-P energy: -19.206
tors. eta vs tors. theta energy: -29.141
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: 5
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -473.554239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.554239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.605339 (E_RNA)
where:
Base-Base interactions energy: -327.455
where: short stacking energy: -125.672
Base-Backbone interact. energy: -1.122
local terms energy: -146.028143
where:
bonds (distance) C4'-P energy: -31.499
bonds (distance) P-C4' energy: -27.463
flat angles C4'-P-C4' energy: -36.019
flat angles P-C4'-P energy: -19.273
tors. eta vs tors. theta energy: -31.774
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -450.971373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.971373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.190614 (E_RNA)
where:
Base-Base interactions energy: -316.729
where: short stacking energy: -118.216
Base-Backbone interact. energy: 1.235
local terms energy: -135.697080
where:
bonds (distance) C4'-P energy: -16.396
bonds (distance) P-C4' energy: -37.978
flat angles C4'-P-C4' energy: -27.645
flat angles P-C4'-P energy: -23.540
tors. eta vs tors. theta energy: -30.137
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -437.825363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.825363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.482191 (E_RNA)
where:
Base-Base interactions energy: -308.378
where: short stacking energy: -119.519
Base-Backbone interact. energy: 1.264
local terms energy: -131.368292
where:
bonds (distance) C4'-P energy: -28.661
bonds (distance) P-C4' energy: -27.870
flat angles C4'-P-C4' energy: -29.156
flat angles P-C4'-P energy: -17.095
tors. eta vs tors. theta energy: -28.586
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -420.034836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.034836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.342137 (E_RNA)
where:
Base-Base interactions energy: -290.942
where: short stacking energy: -104.025
Base-Backbone interact. energy: -0.376
local terms energy: -129.024068
where:
bonds (distance) C4'-P energy: -27.086
bonds (distance) P-C4' energy: -26.165
flat angles C4'-P-C4' energy: -33.212
flat angles P-C4'-P energy: -15.632
tors. eta vs tors. theta energy: -26.929
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: 1, replica: 1
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -559.011867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.011867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.192379 (E_RNA)
where:
Base-Base interactions energy: -387.996
where: short stacking energy: -159.067
Base-Backbone interact. energy: -0.879
local terms energy: -170.318040
where:
bonds (distance) C4'-P energy: -35.080
bonds (distance) P-C4' energy: -33.789
flat angles C4'-P-C4' energy: -37.471
flat angles P-C4'-P energy: -17.273
tors. eta vs tors. theta energy: -46.704
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: 2
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -548.229275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.229275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.791393 (E_RNA)
where:
Base-Base interactions energy: -374.101
where: short stacking energy: -151.395
Base-Backbone interact. energy: -1.785
local terms energy: -172.905058
where:
bonds (distance) C4'-P energy: -36.416
bonds (distance) P-C4' energy: -36.807
flat angles C4'-P-C4' energy: -32.675
flat angles P-C4'-P energy: -24.309
tors. eta vs tors. theta energy: -42.698
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -518.730196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.730196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.543088 (E_RNA)
where:
Base-Base interactions energy: -359.540
where: short stacking energy: -152.451
Base-Backbone interact. energy: 0.373
local terms energy: -160.376213
where:
bonds (distance) C4'-P energy: -33.208
bonds (distance) P-C4' energy: -34.224
flat angles C4'-P-C4' energy: -31.114
flat angles P-C4'-P energy: -20.021
tors. eta vs tors. theta energy: -41.809
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -522.905864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.905864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.344949 (E_RNA)
where:
Base-Base interactions energy: -355.593
where: short stacking energy: -141.625
Base-Backbone interact. energy: -0.843
local terms energy: -166.909225
where:
bonds (distance) C4'-P energy: -32.698
bonds (distance) P-C4' energy: -34.965
flat angles C4'-P-C4' energy: -33.456
flat angles P-C4'-P energy: -21.497
tors. eta vs tors. theta energy: -44.294
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -485.874598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.874598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.074125 (E_RNA)
where:
Base-Base interactions energy: -337.157
where: short stacking energy: -131.966
Base-Backbone interact. energy: -0.153
local terms energy: -150.763936
where:
bonds (distance) C4'-P energy: -32.336
bonds (distance) P-C4' energy: -30.058
flat angles C4'-P-C4' energy: -30.692
flat angles P-C4'-P energy: -25.816
tors. eta vs tors. theta energy: -31.862
Dist. restrs. and SS energy: 2.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -502.592356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.592356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.164143 (E_RNA)
where:
Base-Base interactions energy: -340.767
where: short stacking energy: -139.054
Base-Backbone interact. energy: -1.113
local terms energy: -161.283962
where:
bonds (distance) C4'-P energy: -28.245
bonds (distance) P-C4' energy: -32.779
flat angles C4'-P-C4' energy: -35.690
flat angles P-C4'-P energy: -23.481
tors. eta vs tors. theta energy: -41.090
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: 7
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -477.248864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.248864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.756774 (E_RNA)
where:
Base-Base interactions energy: -327.551
where: short stacking energy: -128.066
Base-Backbone interact. energy: -0.293
local terms energy: -149.911886
where:
bonds (distance) C4'-P energy: -33.762
bonds (distance) P-C4' energy: -28.729
flat angles C4'-P-C4' energy: -30.078
flat angles P-C4'-P energy: -22.895
tors. eta vs tors. theta energy: -34.447
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: 218
Temperature: 1.250000
Total energy: -464.559808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.559808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.897630 (E_RNA)
where:
Base-Base interactions energy: -322.386
where: short stacking energy: -128.838
Base-Backbone interact. energy: 4.791
local terms energy: -147.302910
where:
bonds (distance) C4'-P energy: -30.566
bonds (distance) P-C4' energy: -27.840
flat angles C4'-P-C4' energy: -32.258
flat angles P-C4'-P energy: -19.191
tors. eta vs tors. theta energy: -37.447
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: 3
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -445.034349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.034349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.468494 (E_RNA)
where:
Base-Base interactions energy: -318.384
where: short stacking energy: -133.596
Base-Backbone interact. energy: 0.937
local terms energy: -128.021795
where:
bonds (distance) C4'-P energy: -24.974
bonds (distance) P-C4' energy: -29.732
flat angles C4'-P-C4' energy: -25.980
flat angles P-C4'-P energy: -14.474
tors. eta vs tors. theta energy: -32.861
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: 9
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -419.735308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.735308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.140431 (E_RNA)
where:
Base-Base interactions energy: -282.485
where: short stacking energy: -112.762
Base-Backbone interact. energy: -0.209
local terms energy: -138.446761
where:
bonds (distance) C4'-P energy: -26.265
bonds (distance) P-C4' energy: -36.391
flat angles C4'-P-C4' energy: -24.266
flat angles P-C4'-P energy: -25.889
tors. eta vs tors. theta energy: -25.636
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: 1, replica: 1
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -554.338383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.338383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.032359 (E_RNA)
where:
Base-Base interactions energy: -383.488
where: short stacking energy: -155.576
Base-Backbone interact. energy: -0.587
local terms energy: -170.957333
where:
bonds (distance) C4'-P energy: -34.074
bonds (distance) P-C4' energy: -34.420
flat angles C4'-P-C4' energy: -35.267
flat angles P-C4'-P energy: -18.831
tors. eta vs tors. theta energy: -48.365
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: 2, replica: 2
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -557.333692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.333692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.693846 (E_RNA)
where:
Base-Base interactions energy: -380.106
where: short stacking energy: -150.558
Base-Backbone interact. energy: -2.002
local terms energy: -175.585872
where:
bonds (distance) C4'-P energy: -32.022
bonds (distance) P-C4' energy: -35.441
flat angles C4'-P-C4' energy: -37.065
flat angles P-C4'-P energy: -25.655
tors. eta vs tors. theta energy: -45.403
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -528.930539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.930539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.359802 (E_RNA)
where:
Base-Base interactions energy: -357.994
where: short stacking energy: -148.078
Base-Backbone interact. energy: -1.482
local terms energy: -169.884237
where:
bonds (distance) C4'-P energy: -28.542
bonds (distance) P-C4' energy: -33.799
flat angles C4'-P-C4' energy: -35.812
flat angles P-C4'-P energy: -27.949
tors. eta vs tors. theta energy: -43.783
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: 10
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -497.295720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.295720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.899629 (E_RNA)
where:
Base-Base interactions energy: -346.437
where: short stacking energy: -136.757
Base-Backbone interact. energy: -1.261
local terms energy: -153.201256
where:
bonds (distance) C4'-P energy: -27.262
bonds (distance) P-C4' energy: -33.286
flat angles C4'-P-C4' energy: -30.535
flat angles P-C4'-P energy: -25.786
tors. eta vs tors. theta energy: -36.332
Dist. restrs. and SS energy: 3.604 (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: 4
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -520.729793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.729793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.078423 (E_RNA)
where:
Base-Base interactions energy: -357.625
where: short stacking energy: -148.822
Base-Backbone interact. energy: -0.261
local terms energy: -163.192079
where:
bonds (distance) C4'-P energy: -32.460
bonds (distance) P-C4' energy: -34.260
flat angles C4'-P-C4' energy: -30.787
flat angles P-C4'-P energy: -21.238
tors. eta vs tors. theta energy: -44.446
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -490.593215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.593215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.968715 (E_RNA)
where:
Base-Base interactions energy: -351.084
where: short stacking energy: -140.128
Base-Backbone interact. energy: -0.698
local terms energy: -139.186931
where:
bonds (distance) C4'-P energy: -33.591
bonds (distance) P-C4' energy: -24.230
flat angles C4'-P-C4' energy: -31.365
flat angles P-C4'-P energy: -15.709
tors. eta vs tors. theta energy: -34.293
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: 219
Temperature: 1.200000
Total energy: -477.840919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.840919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.470595 (E_RNA)
where:
Base-Base interactions energy: -322.937
where: short stacking energy: -130.747
Base-Backbone interact. energy: 1.123
local terms energy: -156.656997
where:
bonds (distance) C4'-P energy: -30.828
bonds (distance) P-C4' energy: -27.100
flat angles C4'-P-C4' energy: -32.149
flat angles P-C4'-P energy: -24.327
tors. eta vs tors. theta energy: -42.253
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: 3
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -452.304183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.304183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.077018 (E_RNA)
where:
Base-Base interactions energy: -308.284
where: short stacking energy: -118.495
Base-Backbone interact. energy: -1.422
local terms energy: -143.370194
where:
bonds (distance) C4'-P energy: -33.281
bonds (distance) P-C4' energy: -28.596
flat angles C4'-P-C4' energy: -30.872
flat angles P-C4'-P energy: -19.616
tors. eta vs tors. theta energy: -31.005
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: 9, replica: 5
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -455.766971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.766971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.950064 (E_RNA)
where:
Base-Base interactions energy: -308.532
where: short stacking energy: -118.525
Base-Backbone interact. energy: -1.090
local terms energy: -146.327607
where:
bonds (distance) C4'-P energy: -24.486
bonds (distance) P-C4' energy: -32.898
flat angles C4'-P-C4' energy: -32.170
flat angles P-C4'-P energy: -26.114
tors. eta vs tors. theta energy: -30.660
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: 219
Temperature: 1.350000
Total energy: -420.126572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.126572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.454356 (E_RNA)
where:
Base-Base interactions energy: -297.777
where: short stacking energy: -113.319
Base-Backbone interact. energy: -0.384
local terms energy: -122.293817
where:
bonds (distance) C4'-P energy: -18.160
bonds (distance) P-C4' energy: -35.817
flat angles C4'-P-C4' energy: -23.800
flat angles P-C4'-P energy: -12.229
tors. eta vs tors. theta energy: -32.288
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -561.821455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.821455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.986795 (E_RNA)
where:
Base-Base interactions energy: -380.282
where: short stacking energy: -162.561
Base-Backbone interact. energy: -1.169
local terms energy: -180.536557
where:
bonds (distance) C4'-P energy: -29.559
bonds (distance) P-C4' energy: -37.540
flat angles C4'-P-C4' energy: -41.402
flat angles P-C4'-P energy: -27.591
tors. eta vs tors. theta energy: -44.444
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -535.332730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.332730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.942531 (E_RNA)
where:
Base-Base interactions energy: -359.014
where: short stacking energy: -153.021
Base-Backbone interact. energy: -1.515
local terms energy: -175.412794
where:
bonds (distance) C4'-P energy: -29.459
bonds (distance) P-C4' energy: -38.455
flat angles C4'-P-C4' energy: -35.949
flat angles P-C4'-P energy: -25.713
tors. eta vs tors. theta energy: -45.838
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: 8
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -529.444069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.444069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.882796 (E_RNA)
where:
Base-Base interactions energy: -358.963
where: short stacking energy: -156.045
Base-Backbone interact. energy: -1.588
local terms energy: -169.331221
where:
bonds (distance) C4'-P energy: -40.281
bonds (distance) P-C4' energy: -31.917
flat angles C4'-P-C4' energy: -29.574
flat angles P-C4'-P energy: -23.217
tors. eta vs tors. theta energy: -44.343
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -506.523363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.523363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.838818 (E_RNA)
where:
Base-Base interactions energy: -344.023
where: short stacking energy: -130.339
Base-Backbone interact. energy: -1.215
local terms energy: -162.600808
where:
bonds (distance) C4'-P energy: -31.986
bonds (distance) P-C4' energy: -28.298
flat angles C4'-P-C4' energy: -37.645
flat angles P-C4'-P energy: -23.351
tors. eta vs tors. theta energy: -41.320
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: 4
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -518.345840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.345840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.561347 (E_RNA)
where:
Base-Base interactions energy: -348.542
where: short stacking energy: -145.557
Base-Backbone interact. energy: -1.427
local terms energy: -168.592360
where:
bonds (distance) C4'-P energy: -30.829
bonds (distance) P-C4' energy: -30.375
flat angles C4'-P-C4' energy: -37.131
flat angles P-C4'-P energy: -25.517
tors. eta vs tors. theta energy: -44.741
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -477.237594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.237594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.526655 (E_RNA)
where:
Base-Base interactions energy: -328.693
where: short stacking energy: -138.569
Base-Backbone interact. energy: 0.480
local terms energy: -149.314097
where:
bonds (distance) C4'-P energy: -29.769
bonds (distance) P-C4' energy: -31.012
flat angles C4'-P-C4' energy: -32.631
flat angles P-C4'-P energy: -19.684
tors. eta vs tors. theta energy: -36.219
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -472.955063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.955063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.081655 (E_RNA)
where:
Base-Base interactions energy: -330.743
where: short stacking energy: -122.386
Base-Backbone interact. energy: -1.572
local terms energy: -140.767214
where:
bonds (distance) C4'-P energy: -26.432
bonds (distance) P-C4' energy: -30.806
flat angles C4'-P-C4' energy: -27.450
flat angles P-C4'-P energy: -23.231
tors. eta vs tors. theta energy: -32.849
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: 8, replica: 3
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -447.900395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.900395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.031989 (E_RNA)
where:
Base-Base interactions energy: -305.037
where: short stacking energy: -129.945
Base-Backbone interact. energy: -0.441
local terms energy: -143.553628
where:
bonds (distance) C4'-P energy: -28.860
bonds (distance) P-C4' energy: -25.157
flat angles C4'-P-C4' energy: -30.412
flat angles P-C4'-P energy: -19.717
tors. eta vs tors. theta energy: -39.407
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -422.078961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.078961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.466992 (E_RNA)
where:
Base-Base interactions energy: -299.860
where: short stacking energy: -113.048
Base-Backbone interact. energy: -0.504
local terms energy: -122.103097
where:
bonds (distance) C4'-P energy: -15.687
bonds (distance) P-C4' energy: -28.855
flat angles C4'-P-C4' energy: -26.501
flat angles P-C4'-P energy: -20.612
tors. eta vs tors. theta energy: -30.448
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -426.225383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.225383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.368623 (E_RNA)
where:
Base-Base interactions energy: -299.258
where: short stacking energy: -110.031
Base-Backbone interact. energy: -0.662
local terms energy: -126.448108
where:
bonds (distance) C4'-P energy: -30.852
bonds (distance) P-C4' energy: -32.366
flat angles C4'-P-C4' energy: -21.973
flat angles P-C4'-P energy: -12.546
tors. eta vs tors. theta energy: -28.711
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: 1, replica: 2
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -553.733297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.733297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.768847 (E_RNA)
where:
Base-Base interactions energy: -374.605
where: short stacking energy: -164.007
Base-Backbone interact. energy: -0.858
local terms energy: -178.305544
where:
bonds (distance) C4'-P energy: -33.798
bonds (distance) P-C4' energy: -30.218
flat angles C4'-P-C4' energy: -37.992
flat angles P-C4'-P energy: -31.219
tors. eta vs tors. theta energy: -45.078
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: 1
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -536.636732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.636732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.998530 (E_RNA)
where:
Base-Base interactions energy: -367.463
where: short stacking energy: -153.356
Base-Backbone interact. energy: -1.712
local terms energy: -167.823676
where:
bonds (distance) C4'-P energy: -34.495
bonds (distance) P-C4' energy: -29.386
flat angles C4'-P-C4' energy: -36.265
flat angles P-C4'-P energy: -25.407
tors. eta vs tors. theta energy: -42.270
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -539.471413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.471413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.023830 (E_RNA)
where:
Base-Base interactions energy: -379.186
where: short stacking energy: -159.848
Base-Backbone interact. energy: -0.649
local terms energy: -160.189093
where:
bonds (distance) C4'-P energy: -31.666
bonds (distance) P-C4' energy: -31.528
flat angles C4'-P-C4' energy: -39.720
flat angles P-C4'-P energy: -13.344
tors. eta vs tors. theta energy: -43.931
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -524.004957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.004957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.107985 (E_RNA)
where:
Base-Base interactions energy: -366.016
where: short stacking energy: -143.728
Base-Backbone interact. energy: -1.394
local terms energy: -156.697962
where:
bonds (distance) C4'-P energy: -25.950
bonds (distance) P-C4' energy: -33.177
flat angles C4'-P-C4' energy: -35.349
flat angles P-C4'-P energy: -18.742
tors. eta vs tors. theta energy: -43.480
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: 5, replica: 10
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -485.383739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.383739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.941463 (E_RNA)
where:
Base-Base interactions energy: -338.510
where: short stacking energy: -133.488
Base-Backbone interact. energy: -1.182
local terms energy: -146.249632
where:
bonds (distance) C4'-P energy: -21.873
bonds (distance) P-C4' energy: -34.799
flat angles C4'-P-C4' energy: -35.718
flat angles P-C4'-P energy: -17.376
tors. eta vs tors. theta energy: -36.484
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: 6
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -497.889437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.889437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.155513 (E_RNA)
where:
Base-Base interactions energy: -355.057
where: short stacking energy: -136.451
Base-Backbone interact. energy: 1.619
local terms energy: -144.717820
where:
bonds (distance) C4'-P energy: -28.473
bonds (distance) P-C4' energy: -29.997
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -11.515
tors. eta vs tors. theta energy: -42.581
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -476.845947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.845947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.954860 (E_RNA)
where:
Base-Base interactions energy: -329.269
where: short stacking energy: -131.341
Base-Backbone interact. energy: -1.644
local terms energy: -146.041951
where:
bonds (distance) C4'-P energy: -20.115
bonds (distance) P-C4' energy: -29.127
flat angles C4'-P-C4' energy: -37.636
flat angles P-C4'-P energy: -21.531
tors. eta vs tors. theta energy: -37.634
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: 3
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -439.614439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.614439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.259621 (E_RNA)
where:
Base-Base interactions energy: -306.547
where: short stacking energy: -112.168
Base-Backbone interact. energy: -0.549
local terms energy: -133.163749
where:
bonds (distance) C4'-P energy: -18.560
bonds (distance) P-C4' energy: -29.379
flat angles C4'-P-C4' energy: -33.913
flat angles P-C4'-P energy: -16.818
tors. eta vs tors. theta energy: -34.494
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: 5
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -432.159692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.159692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.506047 (E_RNA)
where:
Base-Base interactions energy: -304.460
where: short stacking energy: -117.626
Base-Backbone interact. energy: -0.360
local terms energy: -127.686284
where:
bonds (distance) C4'-P energy: -30.658
bonds (distance) P-C4' energy: -20.895
flat angles C4'-P-C4' energy: -31.311
flat angles P-C4'-P energy: -13.533
tors. eta vs tors. theta energy: -31.289
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: 10, replica: 9
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -413.589099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.589099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.189955 (E_RNA)
where:
Base-Base interactions energy: -294.877
where: short stacking energy: -101.786
Base-Backbone interact. energy: -0.216
local terms energy: -119.096934
where:
bonds (distance) C4'-P energy: -25.133
bonds (distance) P-C4' energy: -27.438
flat angles C4'-P-C4' energy: -29.057
flat angles P-C4'-P energy: -12.276
tors. eta vs tors. theta energy: -25.193
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -555.541902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.541902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.675164 (E_RNA)
where:
Base-Base interactions energy: -376.829
where: short stacking energy: -156.167
Base-Backbone interact. energy: -1.451
local terms energy: -177.395317
where:
bonds (distance) C4'-P energy: -34.045
bonds (distance) P-C4' energy: -36.155
flat angles C4'-P-C4' energy: -38.745
flat angles P-C4'-P energy: -25.549
tors. eta vs tors. theta energy: -42.900
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -550.412322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.412322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.602924 (E_RNA)
where:
Base-Base interactions energy: -377.666
where: short stacking energy: -148.872
Base-Backbone interact. energy: -0.358
local terms energy: -172.578511
where:
bonds (distance) C4'-P energy: -34.682
bonds (distance) P-C4' energy: -32.138
flat angles C4'-P-C4' energy: -36.045
flat angles P-C4'-P energy: -23.990
tors. eta vs tors. theta energy: -45.723
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: 3, replica: 4
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -543.764100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.764100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.496239 (E_RNA)
where:
Base-Base interactions energy: -376.681
where: short stacking energy: -158.773
Base-Backbone interact. energy: -0.757
local terms energy: -167.057990
where:
bonds (distance) C4'-P energy: -31.472
bonds (distance) P-C4' energy: -29.715
flat angles C4'-P-C4' energy: -39.166
flat angles P-C4'-P energy: -24.180
tors. eta vs tors. theta energy: -42.526
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -520.620146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.620146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.068027 (E_RNA)
where:
Base-Base interactions energy: -354.678
where: short stacking energy: -131.875
Base-Backbone interact. energy: -0.599
local terms energy: -165.790935
where:
bonds (distance) C4'-P energy: -31.913
bonds (distance) P-C4' energy: -35.191
flat angles C4'-P-C4' energy: -31.123
flat angles P-C4'-P energy: -22.503
tors. eta vs tors. theta energy: -45.061
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: 6
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -503.162915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.162915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.447878 (E_RNA)
where:
Base-Base interactions energy: -347.953
where: short stacking energy: -142.626
Base-Backbone interact. energy: -0.707
local terms energy: -154.787764
where:
bonds (distance) C4'-P energy: -24.515
bonds (distance) P-C4' energy: -37.421
flat angles C4'-P-C4' energy: -29.264
flat angles P-C4'-P energy: -20.123
tors. eta vs tors. theta energy: -43.464
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -485.566301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.566301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.939659 (E_RNA)
where:
Base-Base interactions energy: -330.422
where: short stacking energy: -132.579
Base-Backbone interact. energy: 0.261
local terms energy: -155.778946
where:
bonds (distance) C4'-P energy: -31.572
bonds (distance) P-C4' energy: -31.841
flat angles C4'-P-C4' energy: -32.771
flat angles P-C4'-P energy: -18.476
tors. eta vs tors. theta energy: -41.119
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -479.248052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.248052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.472855 (E_RNA)
where:
Base-Base interactions energy: -334.977
where: short stacking energy: -131.838
Base-Backbone interact. energy: -0.919
local terms energy: -143.576739
where:
bonds (distance) C4'-P energy: -31.266
bonds (distance) P-C4' energy: -26.825
flat angles C4'-P-C4' energy: -28.726
flat angles P-C4'-P energy: -26.106
tors. eta vs tors. theta energy: -30.654
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -432.351591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.351591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.718780 (E_RNA)
where:
Base-Base interactions energy: -295.312
where: short stacking energy: -109.245
Base-Backbone interact. energy: -0.526
local terms energy: -136.880228
where:
bonds (distance) C4'-P energy: -33.931
bonds (distance) P-C4' energy: -29.674
flat angles C4'-P-C4' energy: -29.418
flat angles P-C4'-P energy: -18.618
tors. eta vs tors. theta energy: -25.239
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: 9, replica: 5
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -427.060165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.060165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.575101 (E_RNA)
where:
Base-Base interactions energy: -296.156
where: short stacking energy: -111.974
Base-Backbone interact. energy: -0.341
local terms energy: -131.078637
where:
bonds (distance) C4'-P energy: -29.152
bonds (distance) P-C4' energy: -31.992
flat angles C4'-P-C4' energy: -28.722
flat angles P-C4'-P energy: -13.987
tors. eta vs tors. theta energy: -27.225
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -391.632418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.632418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.907234 (E_RNA)
where:
Base-Base interactions energy: -277.827
where: short stacking energy: -107.376
Base-Backbone interact. energy: -0.354
local terms energy: -114.726114
where:
bonds (distance) C4'-P energy: -25.958
bonds (distance) P-C4' energy: -30.368
flat angles C4'-P-C4' energy: -24.960
flat angles P-C4'-P energy: -13.148
tors. eta vs tors. theta energy: -20.292
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -553.398371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.398371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.680168 (E_RNA)
where:
Base-Base interactions energy: -381.619
where: short stacking energy: -155.045
Base-Backbone interact. energy: -0.599
local terms energy: -171.462684
where:
bonds (distance) C4'-P energy: -30.943
bonds (distance) P-C4' energy: -35.780
flat angles C4'-P-C4' energy: -38.694
flat angles P-C4'-P energy: -19.984
tors. eta vs tors. theta energy: -46.062
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -556.398465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.398465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.904225 (E_RNA)
where:
Base-Base interactions energy: -375.908
where: short stacking energy: -154.100
Base-Backbone interact. energy: -1.317
local terms energy: -179.678605
where:
bonds (distance) C4'-P energy: -33.678
bonds (distance) P-C4' energy: -38.632
flat angles C4'-P-C4' energy: -37.454
flat angles P-C4'-P energy: -28.414
tors. eta vs tors. theta energy: -41.501
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: 3, replica: 2
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -531.346903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.346903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.735727 (E_RNA)
where:
Base-Base interactions energy: -375.713
where: short stacking energy: -150.882
Base-Backbone interact. energy: -0.071
local terms energy: -155.952348
where:
bonds (distance) C4'-P energy: -31.813
bonds (distance) P-C4' energy: -26.799
flat angles C4'-P-C4' energy: -37.197
flat angles P-C4'-P energy: -18.532
tors. eta vs tors. theta energy: -41.611
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: 6
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -511.379909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.379909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.734953 (E_RNA)
where:
Base-Base interactions energy: -344.366
where: short stacking energy: -142.715
Base-Backbone interact. energy: 0.035
local terms energy: -167.403431
where:
bonds (distance) C4'-P energy: -29.988
bonds (distance) P-C4' energy: -32.558
flat angles C4'-P-C4' energy: -38.561
flat angles P-C4'-P energy: -26.642
tors. eta vs tors. theta energy: -39.654
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -502.714553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.714553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.675367 (E_RNA)
where:
Base-Base interactions energy: -352.725
where: short stacking energy: -135.526
Base-Backbone interact. energy: -2.179
local terms energy: -148.770974
where:
bonds (distance) C4'-P energy: -33.100
bonds (distance) P-C4' energy: -27.232
flat angles C4'-P-C4' energy: -35.008
flat angles P-C4'-P energy: -18.155
tors. eta vs tors. theta energy: -35.276
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -482.120965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.120965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.581229 (E_RNA)
where:
Base-Base interactions energy: -325.123
where: short stacking energy: -124.866
Base-Backbone interact. energy: -0.250
local terms energy: -157.208500
where:
bonds (distance) C4'-P energy: -29.741
bonds (distance) P-C4' energy: -33.616
flat angles C4'-P-C4' energy: -34.522
flat angles P-C4'-P energy: -24.553
tors. eta vs tors. theta energy: -34.777
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -460.400535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.400535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.637497 (E_RNA)
where:
Base-Base interactions energy: -320.773
where: short stacking energy: -118.598
Base-Backbone interact. energy: -0.505
local terms energy: -139.359680
where:
bonds (distance) C4'-P energy: -28.240
bonds (distance) P-C4' energy: -33.202
flat angles C4'-P-C4' energy: -28.245
flat angles P-C4'-P energy: -13.871
tors. eta vs tors. theta energy: -35.801
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: 3
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -440.827236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.827236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.019099 (E_RNA)
where:
Base-Base interactions energy: -308.427
where: short stacking energy: -130.614
Base-Backbone interact. energy: -0.148
local terms energy: -132.443132
where:
bonds (distance) C4'-P energy: -23.444
bonds (distance) P-C4' energy: -30.353
flat angles C4'-P-C4' energy: -33.899
flat angles P-C4'-P energy: -4.876
tors. eta vs tors. theta energy: -39.872
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: 5
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -447.946332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.946332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.434923 (E_RNA)
where:
Base-Base interactions energy: -317.789
where: short stacking energy: -121.043
Base-Backbone interact. energy: -0.350
local terms energy: -130.296613
where:
bonds (distance) C4'-P energy: -30.533
bonds (distance) P-C4' energy: -26.219
flat angles C4'-P-C4' energy: -26.459
flat angles P-C4'-P energy: -20.142
tors. eta vs tors. theta energy: -26.943
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -397.657693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.657693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.376538 (E_RNA)
where:
Base-Base interactions energy: -270.678
where: short stacking energy: -100.544
Base-Backbone interact. energy: -0.526
local terms energy: -127.172592
where:
bonds (distance) C4'-P energy: -22.955
bonds (distance) P-C4' energy: -28.799
flat angles C4'-P-C4' energy: -25.841
flat angles P-C4'-P energy: -22.918
tors. eta vs tors. theta energy: -26.659
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -560.628458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.628458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.983090 (E_RNA)
where:
Base-Base interactions energy: -383.858
where: short stacking energy: -162.923
Base-Backbone interact. energy: 1.169
local terms energy: -178.294405
where:
bonds (distance) C4'-P energy: -33.302
bonds (distance) P-C4' energy: -34.278
flat angles C4'-P-C4' energy: -39.495
flat angles P-C4'-P energy: -23.092
tors. eta vs tors. theta energy: -48.128
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: 4
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -541.383921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.383921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.815790 (E_RNA)
where:
Base-Base interactions energy: -367.098
where: short stacking energy: -149.289
Base-Backbone interact. energy: -1.817
local terms energy: -172.901165
where:
bonds (distance) C4'-P energy: -37.472
bonds (distance) P-C4' energy: -29.901
flat angles C4'-P-C4' energy: -36.989
flat angles P-C4'-P energy: -25.902
tors. eta vs tors. theta energy: -42.638
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: 2
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -532.151720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.151720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.638485 (E_RNA)
where:
Base-Base interactions energy: -363.913
where: short stacking energy: -148.888
Base-Backbone interact. energy: -0.569
local terms energy: -168.156439
where:
bonds (distance) C4'-P energy: -35.786
bonds (distance) P-C4' energy: -31.787
flat angles C4'-P-C4' energy: -33.748
flat angles P-C4'-P energy: -22.026
tors. eta vs tors. theta energy: -44.809
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -513.445743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.445743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.492249 (E_RNA)
where:
Base-Base interactions energy: -361.181
where: short stacking energy: -148.446
Base-Backbone interact. energy: -1.156
local terms energy: -152.155130
where:
bonds (distance) C4'-P energy: -25.021
bonds (distance) P-C4' energy: -28.463
flat angles C4'-P-C4' energy: -36.684
flat angles P-C4'-P energy: -17.826
tors. eta vs tors. theta energy: -44.160
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -496.694827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.694827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.028036 (E_RNA)
where:
Base-Base interactions energy: -333.868
where: short stacking energy: -129.573
Base-Backbone interact. energy: -0.323
local terms energy: -162.837054
where:
bonds (distance) C4'-P energy: -29.204
bonds (distance) P-C4' energy: -33.355
flat angles C4'-P-C4' energy: -36.344
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -39.744
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: 6, replica: 8
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -496.403778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.403778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.671303 (E_RNA)
where:
Base-Base interactions energy: -344.338
where: short stacking energy: -145.719
Base-Backbone interact. energy: -0.543
local terms energy: -151.790584
where:
bonds (distance) C4'-P energy: -30.980
bonds (distance) P-C4' energy: -21.723
flat angles C4'-P-C4' energy: -32.415
flat angles P-C4'-P energy: -25.215
tors. eta vs tors. theta energy: -41.458
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -460.070498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.070498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.620611 (E_RNA)
where:
Base-Base interactions energy: -327.542
where: short stacking energy: -122.081
Base-Backbone interact. energy: 0.641
local terms energy: -133.720162
where:
bonds (distance) C4'-P energy: -22.112
bonds (distance) P-C4' energy: -28.016
flat angles C4'-P-C4' energy: -38.363
flat angles P-C4'-P energy: -19.381
tors. eta vs tors. theta energy: -25.848
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: 7
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -465.829054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.829054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.330178 (E_RNA)
where:
Base-Base interactions energy: -326.313
where: short stacking energy: -129.320
Base-Backbone interact. energy: -0.750
local terms energy: -139.267079
where:
bonds (distance) C4'-P energy: -28.654
bonds (distance) P-C4' energy: -26.901
flat angles C4'-P-C4' energy: -29.459
flat angles P-C4'-P energy: -20.117
tors. eta vs tors. theta energy: -34.135
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: 5
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -434.596576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.596576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.886053 (E_RNA)
where:
Base-Base interactions energy: -307.978
where: short stacking energy: -117.183
Base-Backbone interact. energy: -0.269
local terms energy: -126.639101
where:
bonds (distance) C4'-P energy: -22.198
bonds (distance) P-C4' energy: -26.538
flat angles C4'-P-C4' energy: -24.858
flat angles P-C4'-P energy: -19.065
tors. eta vs tors. theta energy: -33.979
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: 10, replica: 9
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -425.977016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.977016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.307933 (E_RNA)
where:
Base-Base interactions energy: -301.156
where: short stacking energy: -114.838
Base-Backbone interact. energy: 1.514
local terms energy: -128.666238
where:
bonds (distance) C4'-P energy: -32.891
bonds (distance) P-C4' energy: -20.087
flat angles C4'-P-C4' energy: -31.267
flat angles P-C4'-P energy: -17.891
tors. eta vs tors. theta energy: -26.530
Dist. restrs. and SS energy: 2.331 (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: 1
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -550.485290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.485290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.347698 (E_RNA)
where:
Base-Base interactions energy: -380.099
where: short stacking energy: -151.774
Base-Backbone interact. energy: -0.484
local terms energy: -170.764888
where:
bonds (distance) C4'-P energy: -30.958
bonds (distance) P-C4' energy: -33.426
flat angles C4'-P-C4' energy: -35.805
flat angles P-C4'-P energy: -28.011
tors. eta vs tors. theta energy: -42.566
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -535.187914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.187914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.418567 (E_RNA)
where:
Base-Base interactions energy: -369.832
where: short stacking energy: -151.304
Base-Backbone interact. energy: -0.226
local terms energy: -165.360650
where:
bonds (distance) C4'-P energy: -28.054
bonds (distance) P-C4' energy: -35.358
flat angles C4'-P-C4' energy: -34.805
flat angles P-C4'-P energy: -22.011
tors. eta vs tors. theta energy: -45.133
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: 4
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -522.861934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.861934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.371567 (E_RNA)
where:
Base-Base interactions energy: -361.283
where: short stacking energy: -155.851
Base-Backbone interact. energy: -0.349
local terms energy: -161.738974
where:
bonds (distance) C4'-P energy: -33.702
bonds (distance) P-C4' energy: -34.470
flat angles C4'-P-C4' energy: -28.915
flat angles P-C4'-P energy: -21.809
tors. eta vs tors. theta energy: -42.843
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -514.132916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.132916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.769134 (E_RNA)
where:
Base-Base interactions energy: -353.772
where: short stacking energy: -143.749
Base-Backbone interact. energy: -0.916
local terms energy: -160.081036
where:
bonds (distance) C4'-P energy: -36.550
bonds (distance) P-C4' energy: -30.894
flat angles C4'-P-C4' energy: -34.611
flat angles P-C4'-P energy: -22.162
tors. eta vs tors. theta energy: -35.865
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: 6
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -511.443111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.443111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.859831 (E_RNA)
where:
Base-Base interactions energy: -355.780
where: short stacking energy: -146.883
Base-Backbone interact. energy: 0.030
local terms energy: -156.110348
where:
bonds (distance) C4'-P energy: -29.764
bonds (distance) P-C4' energy: -33.735
flat angles C4'-P-C4' energy: -33.197
flat angles P-C4'-P energy: -17.868
tors. eta vs tors. theta energy: -41.546
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: 3
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -470.572473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.572473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.229410 (E_RNA)
where:
Base-Base interactions energy: -326.567
where: short stacking energy: -125.087
Base-Backbone interact. energy: 0.267
local terms energy: -144.929155
where:
bonds (distance) C4'-P energy: -24.640
bonds (distance) P-C4' energy: -31.663
flat angles C4'-P-C4' energy: -32.641
flat angles P-C4'-P energy: -20.353
tors. eta vs tors. theta energy: -35.633
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: 8
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -480.185224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.185224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.269619 (E_RNA)
where:
Base-Base interactions energy: -334.911
where: short stacking energy: -137.221
Base-Backbone interact. energy: -0.491
local terms energy: -145.867015
where:
bonds (distance) C4'-P energy: -30.763
bonds (distance) P-C4' energy: -21.418
flat angles C4'-P-C4' energy: -36.668
flat angles P-C4'-P energy: -17.716
tors. eta vs tors. theta energy: -39.302
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: 8, replica: 5
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -458.665417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.665417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.730955 (E_RNA)
where:
Base-Base interactions energy: -316.546
where: short stacking energy: -118.985
Base-Backbone interact. energy: -0.526
local terms energy: -141.658520
where:
bonds (distance) C4'-P energy: -27.592
bonds (distance) P-C4' energy: -31.883
flat angles C4'-P-C4' energy: -29.370
flat angles P-C4'-P energy: -19.522
tors. eta vs tors. theta energy: -33.291
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -450.523859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.523859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.706626 (E_RNA)
where:
Base-Base interactions energy: -317.549
where: short stacking energy: -117.662
Base-Backbone interact. energy: -1.675
local terms energy: -131.482579
where:
bonds (distance) C4'-P energy: -20.633
bonds (distance) P-C4' energy: -21.302
flat angles C4'-P-C4' energy: -30.539
flat angles P-C4'-P energy: -23.491
tors. eta vs tors. theta energy: -35.518
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: 225
Temperature: 1.350000
Total energy: -428.566219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.566219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.149297 (E_RNA)
where:
Base-Base interactions energy: -313.705
where: short stacking energy: -119.264
Base-Backbone interact. energy: -0.234
local terms energy: -115.210872
where:
bonds (distance) C4'-P energy: -15.982
bonds (distance) P-C4' energy: -21.301
flat angles C4'-P-C4' energy: -23.824
flat angles P-C4'-P energy: -16.121
tors. eta vs tors. theta energy: -37.983
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: 1
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -553.162779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.162779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.312945 (E_RNA)
where:
Base-Base interactions energy: -376.536
where: short stacking energy: -157.647
Base-Backbone interact. energy: -1.937
local terms energy: -174.839970
where:
bonds (distance) C4'-P energy: -37.118
bonds (distance) P-C4' energy: -35.222
flat angles C4'-P-C4' energy: -38.483
flat angles P-C4'-P energy: -22.381
tors. eta vs tors. theta energy: -41.637
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: 2, replica: 2
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -545.171240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.171240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.310545 (E_RNA)
where:
Base-Base interactions energy: -365.180
where: short stacking energy: -151.487
Base-Backbone interact. energy: -0.288
local terms energy: -179.842772
where:
bonds (distance) C4'-P energy: -38.404
bonds (distance) P-C4' energy: -40.786
flat angles C4'-P-C4' energy: -37.009
flat angles P-C4'-P energy: -19.157
tors. eta vs tors. theta energy: -44.488
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: 10
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -527.450510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.450510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.725520 (E_RNA)
where:
Base-Base interactions energy: -368.286
where: short stacking energy: -152.528
Base-Backbone interact. energy: 2.621
local terms energy: -162.060761
where:
bonds (distance) C4'-P energy: -36.020
bonds (distance) P-C4' energy: -32.778
flat angles C4'-P-C4' energy: -29.396
flat angles P-C4'-P energy: -21.843
tors. eta vs tors. theta energy: -42.024
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -514.877169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.877169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.034513 (E_RNA)
where:
Base-Base interactions energy: -363.112
where: short stacking energy: -136.784
Base-Backbone interact. energy: -0.371
local terms energy: -151.551582
where:
bonds (distance) C4'-P energy: -27.275
bonds (distance) P-C4' energy: -28.767
flat angles C4'-P-C4' energy: -37.173
flat angles P-C4'-P energy: -20.188
tors. eta vs tors. theta energy: -38.148
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: 5, replica: 6
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -518.755171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.755171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.910027 (E_RNA)
where:
Base-Base interactions energy: -364.069
where: short stacking energy: -145.165
Base-Backbone interact. energy: -0.824
local terms energy: -155.017050
where:
bonds (distance) C4'-P energy: -29.634
bonds (distance) P-C4' energy: -28.096
flat angles C4'-P-C4' energy: -35.871
flat angles P-C4'-P energy: -17.975
tors. eta vs tors. theta energy: -43.441
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: 3
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -494.610674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.610674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.889047 (E_RNA)
where:
Base-Base interactions energy: -343.781
where: short stacking energy: -137.519
Base-Backbone interact. energy: -0.849
local terms energy: -151.259159
where:
bonds (distance) C4'-P energy: -27.252
bonds (distance) P-C4' energy: -27.925
flat angles C4'-P-C4' energy: -33.172
flat angles P-C4'-P energy: -22.205
tors. eta vs tors. theta energy: -40.705
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -488.474611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.474611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.001051 (E_RNA)
where:
Base-Base interactions energy: -337.567
where: short stacking energy: -125.370
Base-Backbone interact. energy: -1.037
local terms energy: -150.397127
where:
bonds (distance) C4'-P energy: -33.016
bonds (distance) P-C4' energy: -20.836
flat angles C4'-P-C4' energy: -26.220
flat angles P-C4'-P energy: -30.870
tors. eta vs tors. theta energy: -39.455
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: 5
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -425.492204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.492204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.624718 (E_RNA)
where:
Base-Base interactions energy: -282.172
where: short stacking energy: -105.011
Base-Backbone interact. energy: -1.213
local terms energy: -142.239643
where:
bonds (distance) C4'-P energy: -31.558
bonds (distance) P-C4' energy: -24.280
flat angles C4'-P-C4' energy: -35.592
flat angles P-C4'-P energy: -24.842
tors. eta vs tors. theta energy: -25.968
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: 9
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -419.684504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.684504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.839972 (E_RNA)
where:
Base-Base interactions energy: -287.393
where: short stacking energy: -107.693
Base-Backbone interact. energy: -1.616
local terms energy: -130.831103
where:
bonds (distance) C4'-P energy: -25.885
bonds (distance) P-C4' energy: -33.265
flat angles C4'-P-C4' energy: -29.182
flat angles P-C4'-P energy: -18.659
tors. eta vs tors. theta energy: -23.839
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: 7
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -449.553478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.553478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.850419 (E_RNA)
where:
Base-Base interactions energy: -314.273
where: short stacking energy: -122.583
Base-Backbone interact. energy: -0.162
local terms energy: -135.414776
where:
bonds (distance) C4'-P energy: -25.191
bonds (distance) P-C4' energy: -27.266
flat angles C4'-P-C4' energy: -31.358
flat angles P-C4'-P energy: -19.721
tors. eta vs tors. theta energy: -31.879
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -540.623775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.623775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.199893 (E_RNA)
where:
Base-Base interactions energy: -370.904
where: short stacking energy: -156.723
Base-Backbone interact. energy: -0.568
local terms energy: -169.727883
where:
bonds (distance) C4'-P energy: -30.606
bonds (distance) P-C4' energy: -30.936
flat angles C4'-P-C4' energy: -36.813
flat angles P-C4'-P energy: -27.668
tors. eta vs tors. theta energy: -43.705
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: 10
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -528.618957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.618957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.930534 (E_RNA)
where:
Base-Base interactions energy: -361.889
where: short stacking energy: -159.397
Base-Backbone interact. energy: -0.629
local terms energy: -166.412830
where:
bonds (distance) C4'-P energy: -33.478
bonds (distance) P-C4' energy: -27.790
flat angles C4'-P-C4' energy: -39.399
flat angles P-C4'-P energy: -23.912
tors. eta vs tors. theta energy: -41.834
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: 2
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -517.842813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.842813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.895009 (E_RNA)
where:
Base-Base interactions energy: -354.320
where: short stacking energy: -140.095
Base-Backbone interact. energy: 0.179
local terms energy: -163.754721
where:
bonds (distance) C4'-P energy: -35.673
bonds (distance) P-C4' energy: -29.101
flat angles C4'-P-C4' energy: -37.407
flat angles P-C4'-P energy: -21.944
tors. eta vs tors. theta energy: -39.630
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: 4, replica: 6
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -522.047255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.047255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.862931 (E_RNA)
where:
Base-Base interactions energy: -357.111
where: short stacking energy: -142.219
Base-Backbone interact. energy: -1.831
local terms energy: -164.920254
where:
bonds (distance) C4'-P energy: -36.074
bonds (distance) P-C4' energy: -34.531
flat angles C4'-P-C4' energy: -31.009
flat angles P-C4'-P energy: -21.783
tors. eta vs tors. theta energy: -41.523
Dist. restrs. and SS energy: 1.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -507.257261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.257261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.341872 (E_RNA)
where:
Base-Base interactions energy: -348.791
where: short stacking energy: -143.315
Base-Backbone interact. energy: -1.299
local terms energy: -157.251770
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -33.438
flat angles C4'-P-C4' energy: -36.977
flat angles P-C4'-P energy: -21.301
tors. eta vs tors. theta energy: -39.256
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -483.128383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.128383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.632104 (E_RNA)
where:
Base-Base interactions energy: -342.153
where: short stacking energy: -133.536
Base-Backbone interact. energy: -0.081
local terms energy: -141.397786
where:
bonds (distance) C4'-P energy: -30.294
bonds (distance) P-C4' energy: -29.035
flat angles C4'-P-C4' energy: -22.591
flat angles P-C4'-P energy: -20.314
tors. eta vs tors. theta energy: -39.165
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: 8
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -483.917028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.917028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.504206 (E_RNA)
where:
Base-Base interactions energy: -326.160
where: short stacking energy: -133.900
Base-Backbone interact. energy: -0.949
local terms energy: -157.395519
where:
bonds (distance) C4'-P energy: -30.774
bonds (distance) P-C4' energy: -29.909
flat angles C4'-P-C4' energy: -37.601
flat angles P-C4'-P energy: -22.273
tors. eta vs tors. theta energy: -36.839
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: 8, replica: 9
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -412.717884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.717884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.243965 (E_RNA)
where:
Base-Base interactions energy: -283.918
where: short stacking energy: -107.102
Base-Backbone interact. energy: -0.298
local terms energy: -129.028561
where:
bonds (distance) C4'-P energy: -25.956
bonds (distance) P-C4' energy: -29.045
flat angles C4'-P-C4' energy: -25.532
flat angles P-C4'-P energy: -20.995
tors. eta vs tors. theta energy: -27.501
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -418.776180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.776180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.368340 (E_RNA)
where:
Base-Base interactions energy: -282.799
where: short stacking energy: -112.807
Base-Backbone interact. energy: -1.027
local terms energy: -135.542810
where:
bonds (distance) C4'-P energy: -23.074
bonds (distance) P-C4' energy: -29.837
flat angles C4'-P-C4' energy: -33.179
flat angles P-C4'-P energy: -21.309
tors. eta vs tors. theta energy: -28.144
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -441.565754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.565754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.365579 (E_RNA)
where:
Base-Base interactions energy: -316.711
where: short stacking energy: -118.940
Base-Backbone interact. energy: 2.675
local terms energy: -128.329257
where:
bonds (distance) C4'-P energy: -27.400
bonds (distance) P-C4' energy: -23.525
flat angles C4'-P-C4' energy: -34.806
flat angles P-C4'-P energy: -14.963
tors. eta vs tors. theta energy: -27.635
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: 10
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -544.224142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.224142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.456926 (E_RNA)
where:
Base-Base interactions energy: -374.996
where: short stacking energy: -151.667
Base-Backbone interact. energy: -1.250
local terms energy: -168.210387
where:
bonds (distance) C4'-P energy: -32.579
bonds (distance) P-C4' energy: -36.255
flat angles C4'-P-C4' energy: -33.807
flat angles P-C4'-P energy: -29.627
tors. eta vs tors. theta energy: -35.943
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -533.886720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.886720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.134383 (E_RNA)
where:
Base-Base interactions energy: -361.888
where: short stacking energy: -156.240
Base-Backbone interact. energy: -1.474
local terms energy: -170.772868
where:
bonds (distance) C4'-P energy: -28.493
bonds (distance) P-C4' energy: -32.326
flat angles C4'-P-C4' energy: -37.886
flat angles P-C4'-P energy: -27.068
tors. eta vs tors. theta energy: -45.001
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -527.341967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.341967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.479896 (E_RNA)
where:
Base-Base interactions energy: -371.229
where: short stacking energy: -139.946
Base-Backbone interact. energy: -0.350
local terms energy: -156.901103
where:
bonds (distance) C4'-P energy: -29.897
bonds (distance) P-C4' energy: -36.228
flat angles C4'-P-C4' energy: -26.073
flat angles P-C4'-P energy: -25.776
tors. eta vs tors. theta energy: -38.927
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -526.220995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.220995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.634579 (E_RNA)
where:
Base-Base interactions energy: -360.500
where: short stacking energy: -141.498
Base-Backbone interact. energy: -1.631
local terms energy: -164.503964
where:
bonds (distance) C4'-P energy: -35.820
bonds (distance) P-C4' energy: -29.992
flat angles C4'-P-C4' energy: -34.469
flat angles P-C4'-P energy: -22.122
tors. eta vs tors. theta energy: -42.101
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: 5, replica: 4
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -502.008094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.008094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.812408 (E_RNA)
where:
Base-Base interactions energy: -341.154
where: short stacking energy: -140.111
Base-Backbone interact. energy: -0.753
local terms energy: -160.905561
where:
bonds (distance) C4'-P energy: -29.233
bonds (distance) P-C4' energy: -29.261
flat angles C4'-P-C4' energy: -34.795
flat angles P-C4'-P energy: -21.961
tors. eta vs tors. theta energy: -45.655
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: 6, replica: 3
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -517.653954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.653954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.780127 (E_RNA)
where:
Base-Base interactions energy: -358.080
where: short stacking energy: -132.602
Base-Backbone interact. energy: -1.031
local terms energy: -159.668457
where:
bonds (distance) C4'-P energy: -30.352
bonds (distance) P-C4' energy: -29.260
flat angles C4'-P-C4' energy: -32.759
flat angles P-C4'-P energy: -27.090
tors. eta vs tors. theta energy: -40.208
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -473.163208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.163208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.728608 (E_RNA)
where:
Base-Base interactions energy: -323.346
where: short stacking energy: -122.289
Base-Backbone interact. energy: 1.001
local terms energy: -151.383223
where:
bonds (distance) C4'-P energy: -37.291
bonds (distance) P-C4' energy: -31.583
flat angles C4'-P-C4' energy: -22.741
flat angles P-C4'-P energy: -23.945
tors. eta vs tors. theta energy: -35.823
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -436.380122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.380122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.195286 (E_RNA)
where:
Base-Base interactions energy: -299.094
where: short stacking energy: -116.376
Base-Backbone interact. energy: -1.353
local terms energy: -136.748478
where:
bonds (distance) C4'-P energy: -30.307
bonds (distance) P-C4' energy: -26.019
flat angles C4'-P-C4' energy: -35.805
flat angles P-C4'-P energy: -16.115
tors. eta vs tors. theta energy: -28.502
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: 9, replica: 7
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -439.641850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.641850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.576123 (E_RNA)
where:
Base-Base interactions energy: -307.650
where: short stacking energy: -117.920
Base-Backbone interact. energy: -0.610
local terms energy: -132.315950
where:
bonds (distance) C4'-P energy: -30.415
bonds (distance) P-C4' energy: -32.511
flat angles C4'-P-C4' energy: -27.111
flat angles P-C4'-P energy: -19.650
tors. eta vs tors. theta energy: -22.629
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: 5
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -408.454554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.454554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.983289 (E_RNA)
where:
Base-Base interactions energy: -289.420
where: short stacking energy: -106.808
Base-Backbone interact. energy: -1.040
local terms energy: -122.523568
where:
bonds (distance) C4'-P energy: -30.033
bonds (distance) P-C4' energy: -29.293
flat angles C4'-P-C4' energy: -29.923
flat angles P-C4'-P energy: -3.802
tors. eta vs tors. theta energy: -29.472
Dist. restrs. and SS energy: 4.529 (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: 10
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -554.015309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.015309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.359916 (E_RNA)
where:
Base-Base interactions energy: -382.102
where: short stacking energy: -156.264
Base-Backbone interact. energy: -0.630
local terms energy: -171.628056
where:
bonds (distance) C4'-P energy: -33.663
bonds (distance) P-C4' energy: -34.240
flat angles C4'-P-C4' energy: -37.560
flat angles P-C4'-P energy: -26.747
tors. eta vs tors. theta energy: -39.418
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -530.086125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.086125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.620021 (E_RNA)
where:
Base-Base interactions energy: -370.744
where: short stacking energy: -147.771
Base-Backbone interact. energy: -1.299
local terms energy: -158.576774
where:
bonds (distance) C4'-P energy: -32.464
bonds (distance) P-C4' energy: -28.813
flat angles C4'-P-C4' energy: -31.016
flat angles P-C4'-P energy: -24.698
tors. eta vs tors. theta energy: -41.586
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -529.487279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.487279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.660885 (E_RNA)
where:
Base-Base interactions energy: -362.933
where: short stacking energy: -152.058
Base-Backbone interact. energy: -0.250
local terms energy: -167.478051
where:
bonds (distance) C4'-P energy: -30.497
bonds (distance) P-C4' energy: -29.845
flat angles C4'-P-C4' energy: -37.632
flat angles P-C4'-P energy: -24.208
tors. eta vs tors. theta energy: -45.296
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -491.799117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.799117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.175227 (E_RNA)
where:
Base-Base interactions energy: -346.294
where: short stacking energy: -136.715
Base-Backbone interact. energy: -1.693
local terms energy: -144.188751
where:
bonds (distance) C4'-P energy: -21.141
bonds (distance) P-C4' energy: -33.893
flat angles C4'-P-C4' energy: -25.346
flat angles P-C4'-P energy: -25.616
tors. eta vs tors. theta energy: -38.193
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: 4
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -506.055214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.055214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.579196 (E_RNA)
where:
Base-Base interactions energy: -345.838
where: short stacking energy: -135.889
Base-Backbone interact. energy: -1.031
local terms energy: -159.710876
where:
bonds (distance) C4'-P energy: -22.303
bonds (distance) P-C4' energy: -36.999
flat angles C4'-P-C4' energy: -38.596
flat angles P-C4'-P energy: -23.385
tors. eta vs tors. theta energy: -38.429
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: 8
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -496.661892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.661892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.880632 (E_RNA)
where:
Base-Base interactions energy: -341.024
where: short stacking energy: -142.606
Base-Backbone interact. energy: -0.633
local terms energy: -155.223289
where:
bonds (distance) C4'-P energy: -33.568
bonds (distance) P-C4' energy: -30.196
flat angles C4'-P-C4' energy: -30.304
flat angles P-C4'-P energy: -16.211
tors. eta vs tors. theta energy: -44.944
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -482.683626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.683626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.269537 (E_RNA)
where:
Base-Base interactions energy: -325.821
where: short stacking energy: -121.699
Base-Backbone interact. energy: -0.952
local terms energy: -156.496751
where:
bonds (distance) C4'-P energy: -26.754
bonds (distance) P-C4' energy: -32.254
flat angles C4'-P-C4' energy: -33.651
flat angles P-C4'-P energy: -22.618
tors. eta vs tors. theta energy: -41.219
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: 7
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -434.149885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.149885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.321742 (E_RNA)
where:
Base-Base interactions energy: -300.378
where: short stacking energy: -105.959
Base-Backbone interact. energy: -0.679
local terms energy: -133.264723
where:
bonds (distance) C4'-P energy: -31.159
bonds (distance) P-C4' energy: -29.644
flat angles C4'-P-C4' energy: -29.291
flat angles P-C4'-P energy: -19.508
tors. eta vs tors. theta energy: -23.663
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: 9, replica: 9
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -431.449638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.449638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.583276 (E_RNA)
where:
Base-Base interactions energy: -301.517
where: short stacking energy: -117.162
Base-Backbone interact. energy: -0.187
local terms energy: -129.879274
where:
bonds (distance) C4'-P energy: -24.743
bonds (distance) P-C4' energy: -21.709
flat angles C4'-P-C4' energy: -30.243
flat angles P-C4'-P energy: -13.471
tors. eta vs tors. theta energy: -39.713
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: 10, replica: 5
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -429.245915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.245915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.477737 (E_RNA)
where:
Base-Base interactions energy: -295.272
where: short stacking energy: -116.094
Base-Backbone interact. energy: -0.860
local terms energy: -134.345768
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -25.338
flat angles C4'-P-C4' energy: -37.291
flat angles P-C4'-P energy: -11.771
tors. eta vs tors. theta energy: -33.424
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -548.637984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.637984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.635679 (E_RNA)
where:
Base-Base interactions energy: -374.830
where: short stacking energy: -157.617
Base-Backbone interact. energy: -0.184
local terms energy: -174.621521
where:
bonds (distance) C4'-P energy: -39.228
bonds (distance) P-C4' energy: -29.603
flat angles C4'-P-C4' energy: -37.568
flat angles P-C4'-P energy: -25.192
tors. eta vs tors. theta energy: -43.031
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: 2, replica: 1
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -535.938618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.938618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.403774 (E_RNA)
where:
Base-Base interactions energy: -368.254
where: short stacking energy: -147.485
Base-Backbone interact. energy: -1.098
local terms energy: -168.051995
where:
bonds (distance) C4'-P energy: -29.338
bonds (distance) P-C4' energy: -36.177
flat angles C4'-P-C4' energy: -35.012
flat angles P-C4'-P energy: -25.329
tors. eta vs tors. theta energy: -42.196
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: 3, replica: 6
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -528.133358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.133358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.588309 (E_RNA)
where:
Base-Base interactions energy: -359.516
where: short stacking energy: -159.759
Base-Backbone interact. energy: -0.078
local terms energy: -168.994412
where:
bonds (distance) C4'-P energy: -29.579
bonds (distance) P-C4' energy: -31.655
flat angles C4'-P-C4' energy: -37.475
flat angles P-C4'-P energy: -25.994
tors. eta vs tors. theta energy: -44.293
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: 2
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -527.552684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.552684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.793743 (E_RNA)
where:
Base-Base interactions energy: -354.742
where: short stacking energy: -141.792
Base-Backbone interact. energy: -0.884
local terms energy: -172.167213
where:
bonds (distance) C4'-P energy: -37.234
bonds (distance) P-C4' energy: -36.362
flat angles C4'-P-C4' energy: -31.512
flat angles P-C4'-P energy: -24.614
tors. eta vs tors. theta energy: -42.446
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: 4
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -501.911939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.911939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.179785 (E_RNA)
where:
Base-Base interactions energy: -355.415
where: short stacking energy: -136.626
Base-Backbone interact. energy: -1.594
local terms energy: -145.170063
where:
bonds (distance) C4'-P energy: -25.156
bonds (distance) P-C4' energy: -30.910
flat angles C4'-P-C4' energy: -30.640
flat angles P-C4'-P energy: -18.071
tors. eta vs tors. theta energy: -40.393
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -486.730795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.730795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.103599 (E_RNA)
where:
Base-Base interactions energy: -348.033
where: short stacking energy: -129.467
Base-Backbone interact. energy: -0.543
local terms energy: -138.527073
where:
bonds (distance) C4'-P energy: -27.663
bonds (distance) P-C4' energy: -32.686
flat angles C4'-P-C4' energy: -24.701
flat angles P-C4'-P energy: -15.365
tors. eta vs tors. theta energy: -38.113
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -468.529297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.529297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.183603 (E_RNA)
where:
Base-Base interactions energy: -328.785
where: short stacking energy: -130.725
Base-Backbone interact. energy: -0.125
local terms energy: -140.273410
where:
bonds (distance) C4'-P energy: -26.024
bonds (distance) P-C4' energy: -27.518
flat angles C4'-P-C4' energy: -33.368
flat angles P-C4'-P energy: -23.455
tors. eta vs tors. theta energy: -29.908
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -449.779175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.779175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.058515 (E_RNA)
where:
Base-Base interactions energy: -300.248
where: short stacking energy: -115.700
Base-Backbone interact. energy: -0.679
local terms energy: -149.130913
where:
bonds (distance) C4'-P energy: -26.352
bonds (distance) P-C4' energy: -31.652
flat angles C4'-P-C4' energy: -31.653
flat angles P-C4'-P energy: -20.113
tors. eta vs tors. theta energy: -39.361
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -443.048206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.048206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.103299 (E_RNA)
where:
Base-Base interactions energy: -299.562
where: short stacking energy: -123.645
Base-Backbone interact. energy: -0.473
local terms energy: -144.068608
where:
bonds (distance) C4'-P energy: -32.023
bonds (distance) P-C4' energy: -29.678
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -20.741
tors. eta vs tors. theta energy: -33.024
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -429.036916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.036916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.166086 (E_RNA)
where:
Base-Base interactions energy: -303.289
where: short stacking energy: -114.974
Base-Backbone interact. energy: -1.321
local terms energy: -124.556735
where:
bonds (distance) C4'-P energy: -23.196
bonds (distance) P-C4' energy: -27.353
flat angles C4'-P-C4' energy: -27.548
flat angles P-C4'-P energy: -19.016
tors. eta vs tors. theta energy: -27.444
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: 10
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -545.998922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.998922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.394024 (E_RNA)
where:
Base-Base interactions energy: -374.488
where: short stacking energy: -151.450
Base-Backbone interact. energy: -0.137
local terms energy: -171.768553
where:
bonds (distance) C4'-P energy: -36.654
bonds (distance) P-C4' energy: -38.509
flat angles C4'-P-C4' energy: -31.405
flat angles P-C4'-P energy: -22.112
tors. eta vs tors. theta energy: -43.089
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: 2, replica: 6
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -541.282330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.282330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.723842 (E_RNA)
where:
Base-Base interactions energy: -372.541
where: short stacking energy: -155.798
Base-Backbone interact. energy: -0.224
local terms energy: -168.958727
where:
bonds (distance) C4'-P energy: -33.163
bonds (distance) P-C4' energy: -34.512
flat angles C4'-P-C4' energy: -34.204
flat angles P-C4'-P energy: -24.155
tors. eta vs tors. theta energy: -42.926
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -531.032987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.032987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.067595 (E_RNA)
where:
Base-Base interactions energy: -363.821
where: short stacking energy: -148.030
Base-Backbone interact. energy: -0.116
local terms energy: -167.130069
where:
bonds (distance) C4'-P energy: -33.494
bonds (distance) P-C4' energy: -33.878
flat angles C4'-P-C4' energy: -35.148
flat angles P-C4'-P energy: -23.456
tors. eta vs tors. theta energy: -41.154
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: 4, replica: 2
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -510.752085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.752085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.030174 (E_RNA)
where:
Base-Base interactions energy: -341.458
where: short stacking energy: -133.587
Base-Backbone interact. energy: 0.747
local terms energy: -170.319347
where:
bonds (distance) C4'-P energy: -31.065
bonds (distance) P-C4' energy: -37.907
flat angles C4'-P-C4' energy: -35.266
flat angles P-C4'-P energy: -26.373
tors. eta vs tors. theta energy: -39.708
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: 4
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -513.626707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.626707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.896753 (E_RNA)
where:
Base-Base interactions energy: -367.146
where: short stacking energy: -146.361
Base-Backbone interact. energy: 1.040
local terms energy: -147.790556
where:
bonds (distance) C4'-P energy: -29.728
bonds (distance) P-C4' energy: -27.287
flat angles C4'-P-C4' energy: -34.712
flat angles P-C4'-P energy: -16.207
tors. eta vs tors. theta energy: -39.857
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -475.568211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.568211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.255129 (E_RNA)
where:
Base-Base interactions energy: -335.011
where: short stacking energy: -120.628
Base-Backbone interact. energy: 1.086
local terms energy: -142.329785
where:
bonds (distance) C4'-P energy: -32.306
bonds (distance) P-C4' energy: -25.854
flat angles C4'-P-C4' energy: -32.033
flat angles P-C4'-P energy: -19.946
tors. eta vs tors. theta energy: -32.191
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -477.632159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.632159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.140879 (E_RNA)
where:
Base-Base interactions energy: -332.458
where: short stacking energy: -127.777
Base-Backbone interact. energy: -0.425
local terms energy: -145.257918
where:
bonds (distance) C4'-P energy: -31.847
bonds (distance) P-C4' energy: -31.352
flat angles C4'-P-C4' energy: -33.362
flat angles P-C4'-P energy: -17.641
tors. eta vs tors. theta energy: -31.056
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -471.776959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.776959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.687452 (E_RNA)
where:
Base-Base interactions energy: -324.128
where: short stacking energy: -121.410
Base-Backbone interact. energy: -1.122
local terms energy: -147.437167
where:
bonds (distance) C4'-P energy: -26.947
bonds (distance) P-C4' energy: -29.266
flat angles C4'-P-C4' energy: -27.801
flat angles P-C4'-P energy: -24.128
tors. eta vs tors. theta energy: -39.294
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -437.095404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.095404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.013457 (E_RNA)
where:
Base-Base interactions energy: -293.772
where: short stacking energy: -109.610
Base-Backbone interact. energy: -0.514
local terms energy: -143.727117
where:
bonds (distance) C4'-P energy: -27.493
bonds (distance) P-C4' energy: -33.100
flat angles C4'-P-C4' energy: -30.423
flat angles P-C4'-P energy: -18.806
tors. eta vs tors. theta energy: -33.904
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: 10, replica: 5
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -411.187395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.187395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.360503 (E_RNA)
where:
Base-Base interactions energy: -277.776
where: short stacking energy: -105.162
Base-Backbone interact. energy: -0.422
local terms energy: -133.161889
where:
bonds (distance) C4'-P energy: -33.081
bonds (distance) P-C4' energy: -29.433
flat angles C4'-P-C4' energy: -23.387
flat angles P-C4'-P energy: -20.661
tors. eta vs tors. theta energy: -26.599
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: 6
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -541.864602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.864602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.544401 (E_RNA)
where:
Base-Base interactions energy: -379.737
where: short stacking energy: -155.692
Base-Backbone interact. energy: -1.010
local terms energy: -161.797737
where:
bonds (distance) C4'-P energy: -33.467
bonds (distance) P-C4' energy: -30.471
flat angles C4'-P-C4' energy: -35.081
flat angles P-C4'-P energy: -20.913
tors. eta vs tors. theta energy: -41.865
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -534.656336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.656336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.674998 (E_RNA)
where:
Base-Base interactions energy: -372.887
where: short stacking energy: -155.556
Base-Backbone interact. energy: -0.545
local terms energy: -162.242697
where:
bonds (distance) C4'-P energy: -30.316
bonds (distance) P-C4' energy: -31.579
flat angles C4'-P-C4' energy: -39.911
flat angles P-C4'-P energy: -19.783
tors. eta vs tors. theta energy: -40.653
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -522.842217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.842217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.108203 (E_RNA)
where:
Base-Base interactions energy: -354.051
where: short stacking energy: -137.635
Base-Backbone interact. energy: -1.098
local terms energy: -167.958967
where:
bonds (distance) C4'-P energy: -32.339
bonds (distance) P-C4' energy: -36.468
flat angles C4'-P-C4' energy: -33.671
flat angles P-C4'-P energy: -21.210
tors. eta vs tors. theta energy: -44.271
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: 4, replica: 1
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -527.306960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.306960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.851221 (E_RNA)
where:
Base-Base interactions energy: -361.705
where: short stacking energy: -152.238
Base-Backbone interact. energy: 0.466
local terms energy: -166.611426
where:
bonds (distance) C4'-P energy: -33.500
bonds (distance) P-C4' energy: -34.453
flat angles C4'-P-C4' energy: -33.401
flat angles P-C4'-P energy: -23.212
tors. eta vs tors. theta energy: -42.045
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -504.604715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.604715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.328732 (E_RNA)
where:
Base-Base interactions energy: -350.483
where: short stacking energy: -141.990
Base-Backbone interact. energy: -0.588
local terms energy: -154.257317
where:
bonds (distance) C4'-P energy: -32.866
bonds (distance) P-C4' energy: -27.474
flat angles C4'-P-C4' energy: -34.459
flat angles P-C4'-P energy: -18.551
tors. eta vs tors. theta energy: -40.908
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: 6, replica: 4
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -501.761209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.761209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.150787 (E_RNA)
where:
Base-Base interactions energy: -359.588
where: short stacking energy: -140.126
Base-Backbone interact. energy: -0.249
local terms energy: -142.313524
where:
bonds (distance) C4'-P energy: -22.013
bonds (distance) P-C4' energy: -29.414
flat angles C4'-P-C4' energy: -31.855
flat angles P-C4'-P energy: -19.788
tors. eta vs tors. theta energy: -39.244
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: 7
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -461.881112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.881112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.402632 (E_RNA)
where:
Base-Base interactions energy: -325.375
where: short stacking energy: -131.065
Base-Backbone interact. energy: 0.384
local terms energy: -137.411547
where:
bonds (distance) C4'-P energy: -24.270
bonds (distance) P-C4' energy: -23.931
flat angles C4'-P-C4' energy: -32.480
flat angles P-C4'-P energy: -19.903
tors. eta vs tors. theta energy: -36.828
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: 232
Temperature: 1.250000
Total energy: -457.875727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.875727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.220921 (E_RNA)
where:
Base-Base interactions energy: -317.476
where: short stacking energy: -118.372
Base-Backbone interact. energy: 1.417
local terms energy: -143.162038
where:
bonds (distance) C4'-P energy: -33.916
bonds (distance) P-C4' energy: -33.489
flat angles C4'-P-C4' energy: -23.928
flat angles P-C4'-P energy: -20.753
tors. eta vs tors. theta energy: -31.076
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: 5
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -438.857614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.857614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.216821 (E_RNA)
where:
Base-Base interactions energy: -303.038
where: short stacking energy: -108.172
Base-Backbone interact. energy: 1.514
local terms energy: -137.691937
where:
bonds (distance) C4'-P energy: -25.140
bonds (distance) P-C4' energy: -37.362
flat angles C4'-P-C4' energy: -29.248
flat angles P-C4'-P energy: -13.058
tors. eta vs tors. theta energy: -32.885
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -419.455479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.455479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.265998 (E_RNA)
where:
Base-Base interactions energy: -301.187
where: short stacking energy: -109.276
Base-Backbone interact. energy: -0.204
local terms energy: -119.875398
where:
bonds (distance) C4'-P energy: -20.478
bonds (distance) P-C4' energy: -21.089
flat angles C4'-P-C4' energy: -31.597
flat angles P-C4'-P energy: -19.877
tors. eta vs tors. theta energy: -26.835
Dist. restrs. and SS energy: 1.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -541.338024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.338024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.109423 (E_RNA)
where:
Base-Base interactions energy: -377.943
where: short stacking energy: -160.347
Base-Backbone interact. energy: -1.730
local terms energy: -162.436121
where:
bonds (distance) C4'-P energy: -28.589
bonds (distance) P-C4' energy: -27.905
flat angles C4'-P-C4' energy: -33.965
flat angles P-C4'-P energy: -25.642
tors. eta vs tors. theta energy: -46.336
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -541.730260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.730260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.759775 (E_RNA)
where:
Base-Base interactions energy: -362.688
where: short stacking energy: -149.455
Base-Backbone interact. energy: -2.634
local terms energy: -176.437824
where:
bonds (distance) C4'-P energy: -33.596
bonds (distance) P-C4' energy: -32.312
flat angles C4'-P-C4' energy: -42.209
flat angles P-C4'-P energy: -29.440
tors. eta vs tors. theta energy: -38.880
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: 3, replica: 10
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -517.293044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.293044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.829837 (E_RNA)
where:
Base-Base interactions energy: -364.295
where: short stacking energy: -150.037
Base-Backbone interact. energy: -0.439
local terms energy: -153.095231
where:
bonds (distance) C4'-P energy: -28.298
bonds (distance) P-C4' energy: -34.766
flat angles C4'-P-C4' energy: -32.545
flat angles P-C4'-P energy: -20.327
tors. eta vs tors. theta energy: -37.159
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: 4, replica: 1
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -518.291609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.291609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.235668 (E_RNA)
where:
Base-Base interactions energy: -360.879
where: short stacking energy: -149.875
Base-Backbone interact. energy: 3.432
local terms energy: -161.788708
where:
bonds (distance) C4'-P energy: -27.973
bonds (distance) P-C4' energy: -27.098
flat angles C4'-P-C4' energy: -36.071
flat angles P-C4'-P energy: -26.213
tors. eta vs tors. theta energy: -44.433
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -509.074008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.074008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.733444 (E_RNA)
where:
Base-Base interactions energy: -359.283
where: short stacking energy: -132.783
Base-Backbone interact. energy: -1.117
local terms energy: -149.333284
where:
bonds (distance) C4'-P energy: -29.529
bonds (distance) P-C4' energy: -35.114
flat angles C4'-P-C4' energy: -30.534
flat angles P-C4'-P energy: -17.062
tors. eta vs tors. theta energy: -37.094
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -503.236338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.236338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.777045 (E_RNA)
where:
Base-Base interactions energy: -349.995
where: short stacking energy: -142.614
Base-Backbone interact. energy: -0.350
local terms energy: -153.431997
where:
bonds (distance) C4'-P energy: -28.530
bonds (distance) P-C4' energy: -30.937
flat angles C4'-P-C4' energy: -30.890
flat angles P-C4'-P energy: -24.931
tors. eta vs tors. theta energy: -38.143
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: 7, replica: 7
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -457.575344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.575344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.848607 (E_RNA)
where:
Base-Base interactions energy: -314.048
where: short stacking energy: -123.844
Base-Backbone interact. energy: -1.160
local terms energy: -142.640840
where:
bonds (distance) C4'-P energy: -27.452
bonds (distance) P-C4' energy: -28.134
flat angles C4'-P-C4' energy: -34.383
flat angles P-C4'-P energy: -20.076
tors. eta vs tors. theta energy: -32.595
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -458.358233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.358233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.748643 (E_RNA)
where:
Base-Base interactions energy: -311.516
where: short stacking energy: -111.053
Base-Backbone interact. energy: -1.050
local terms energy: -146.182271
where:
bonds (distance) C4'-P energy: -36.354
bonds (distance) P-C4' energy: -28.525
flat angles C4'-P-C4' energy: -24.067
flat angles P-C4'-P energy: -23.864
tors. eta vs tors. theta energy: -33.372
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: 9, replica: 8
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -462.020741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.020741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.942755 (E_RNA)
where:
Base-Base interactions energy: -320.360
where: short stacking energy: -123.461
Base-Backbone interact. energy: -0.607
local terms energy: -142.975732
where:
bonds (distance) C4'-P energy: -30.504
bonds (distance) P-C4' energy: -22.176
flat angles C4'-P-C4' energy: -32.916
flat angles P-C4'-P energy: -19.142
tors. eta vs tors. theta energy: -38.238
Dist. restrs. and SS energy: 1.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -427.064949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.064949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.827581 (E_RNA)
where:
Base-Base interactions energy: -301.395
where: short stacking energy: -111.564
Base-Backbone interact. energy: -0.253
local terms energy: -126.179045
where:
bonds (distance) C4'-P energy: -17.420
bonds (distance) P-C4' energy: -30.755
flat angles C4'-P-C4' energy: -31.946
flat angles P-C4'-P energy: -16.382
tors. eta vs tors. theta energy: -29.675
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: 1, replica: 6
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -548.806766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.806766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.526231 (E_RNA)
where:
Base-Base interactions energy: -377.971
where: short stacking energy: -160.117
Base-Backbone interact. energy: -0.474
local terms energy: -171.081131
where:
bonds (distance) C4'-P energy: -32.322
bonds (distance) P-C4' energy: -34.201
flat angles C4'-P-C4' energy: -34.446
flat angles P-C4'-P energy: -23.749
tors. eta vs tors. theta energy: -46.362
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -545.684328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.684328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.759748 (E_RNA)
where:
Base-Base interactions energy: -378.000
where: short stacking energy: -152.083
Base-Backbone interact. energy: -1.409
local terms energy: -166.351263
where:
bonds (distance) C4'-P energy: -25.876
bonds (distance) P-C4' energy: -34.882
flat angles C4'-P-C4' energy: -36.758
flat angles P-C4'-P energy: -26.752
tors. eta vs tors. theta energy: -42.083
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -526.811181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.811181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.659561 (E_RNA)
where:
Base-Base interactions energy: -366.829
where: short stacking energy: -143.780
Base-Backbone interact. energy: -1.229
local terms energy: -159.602224
where:
bonds (distance) C4'-P energy: -30.937
bonds (distance) P-C4' energy: -26.716
flat angles C4'-P-C4' energy: -37.383
flat angles P-C4'-P energy: -22.823
tors. eta vs tors. theta energy: -41.744
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: 4, replica: 10
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -519.591020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.591020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.933911 (E_RNA)
where:
Base-Base interactions energy: -371.093
where: short stacking energy: -154.231
Base-Backbone interact. energy: -0.788
local terms energy: -148.052241
where:
bonds (distance) C4'-P energy: -29.749
bonds (distance) P-C4' energy: -25.633
flat angles C4'-P-C4' energy: -36.232
flat angles P-C4'-P energy: -20.559
tors. eta vs tors. theta energy: -35.879
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -517.284137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.284137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.641658 (E_RNA)
where:
Base-Base interactions energy: -358.469
where: short stacking energy: -149.654
Base-Backbone interact. energy: 1.321
local terms energy: -160.493417
where:
bonds (distance) C4'-P energy: -28.658
bonds (distance) P-C4' energy: -26.488
flat angles C4'-P-C4' energy: -34.571
flat angles P-C4'-P energy: -25.401
tors. eta vs tors. theta energy: -45.375
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: 3
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -497.461511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.461511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.944143 (E_RNA)
where:
Base-Base interactions energy: -351.792
where: short stacking energy: -140.149
Base-Backbone interact. energy: 0.445
local terms energy: -146.597138
where:
bonds (distance) C4'-P energy: -29.451
bonds (distance) P-C4' energy: -26.935
flat angles C4'-P-C4' energy: -38.941
flat angles P-C4'-P energy: -16.231
tors. eta vs tors. theta energy: -35.039
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -464.634973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.634973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.026535 (E_RNA)
where:
Base-Base interactions energy: -319.561
where: short stacking energy: -127.803
Base-Backbone interact. energy: -1.598
local terms energy: -143.867030
where:
bonds (distance) C4'-P energy: -29.983
bonds (distance) P-C4' energy: -30.327
flat angles C4'-P-C4' energy: -26.309
flat angles P-C4'-P energy: -22.886
tors. eta vs tors. theta energy: -34.363
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -461.722062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.722062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.089853 (E_RNA)
where:
Base-Base interactions energy: -331.000
where: short stacking energy: -127.911
Base-Backbone interact. energy: -1.984
local terms energy: -129.106034
where:
bonds (distance) C4'-P energy: -19.429
bonds (distance) P-C4' energy: -22.249
flat angles C4'-P-C4' energy: -29.257
flat angles P-C4'-P energy: -17.966
tors. eta vs tors. theta energy: -40.205
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -465.541380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.541380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.719075 (E_RNA)
where:
Base-Base interactions energy: -332.617
where: short stacking energy: -132.605
Base-Backbone interact. energy: -0.388
local terms energy: -133.714685
where:
bonds (distance) C4'-P energy: -27.912
bonds (distance) P-C4' energy: -28.956
flat angles C4'-P-C4' energy: -27.076
flat angles P-C4'-P energy: -15.997
tors. eta vs tors. theta energy: -33.774
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -401.114210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.114210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.513732 (E_RNA)
where:
Base-Base interactions energy: -273.932
where: short stacking energy: -102.408
Base-Backbone interact. energy: 0.934
local terms energy: -128.516369
where:
bonds (distance) C4'-P energy: -19.843
bonds (distance) P-C4' energy: -32.902
flat angles C4'-P-C4' energy: -27.766
flat angles P-C4'-P energy: -15.792
tors. eta vs tors. theta energy: -32.214
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: 1, replica: 6
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -542.219173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.219173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.584895 (E_RNA)
where:
Base-Base interactions energy: -376.476
where: short stacking energy: -157.383
Base-Backbone interact. energy: -0.082
local terms energy: -166.027436
where:
bonds (distance) C4'-P energy: -34.265
bonds (distance) P-C4' energy: -32.278
flat angles C4'-P-C4' energy: -36.472
flat angles P-C4'-P energy: -19.493
tors. eta vs tors. theta energy: -43.519
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -528.736757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.736757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.929370 (E_RNA)
where:
Base-Base interactions energy: -355.500
where: short stacking energy: -151.068
Base-Backbone interact. energy: -0.918
local terms energy: -172.511267
where:
bonds (distance) C4'-P energy: -37.287
bonds (distance) P-C4' energy: -29.900
flat angles C4'-P-C4' energy: -37.519
flat angles P-C4'-P energy: -25.223
tors. eta vs tors. theta energy: -42.583
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: 235
Temperature: 1.000000
Total energy: -529.075438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.075438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.994404 (E_RNA)
where:
Base-Base interactions energy: -376.370
where: short stacking energy: -151.829
Base-Backbone interact. energy: -0.394
local terms energy: -153.230244
where:
bonds (distance) C4'-P energy: -26.696
bonds (distance) P-C4' energy: -25.264
flat angles C4'-P-C4' energy: -37.938
flat angles P-C4'-P energy: -22.998
tors. eta vs tors. theta energy: -40.334
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -522.238214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.238214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.236460 (E_RNA)
where:
Base-Base interactions energy: -366.884
where: short stacking energy: -144.116
Base-Backbone interact. energy: -0.172
local terms energy: -156.180833
where:
bonds (distance) C4'-P energy: -29.308
bonds (distance) P-C4' energy: -30.258
flat angles C4'-P-C4' energy: -33.617
flat angles P-C4'-P energy: -21.444
tors. eta vs tors. theta energy: -41.553
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: 10
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -523.535373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.535373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.682184 (E_RNA)
where:
Base-Base interactions energy: -379.896
where: short stacking energy: -153.716
Base-Backbone interact. energy: -0.317
local terms energy: -143.469025
where:
bonds (distance) C4'-P energy: -24.828
bonds (distance) P-C4' energy: -21.506
flat angles C4'-P-C4' energy: -33.172
flat angles P-C4'-P energy: -21.938
tors. eta vs tors. theta energy: -42.025
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: 6, replica: 3
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -493.495700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.495700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.317810 (E_RNA)
where:
Base-Base interactions energy: -342.604
where: short stacking energy: -139.147
Base-Backbone interact. energy: 0.897
local terms energy: -152.610847
where:
bonds (distance) C4'-P energy: -31.524
bonds (distance) P-C4' energy: -26.222
flat angles C4'-P-C4' energy: -31.230
flat angles P-C4'-P energy: -19.396
tors. eta vs tors. theta energy: -44.239
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -465.383951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.383951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.698214 (E_RNA)
where:
Base-Base interactions energy: -324.727
where: short stacking energy: -127.188
Base-Backbone interact. energy: 0.345
local terms energy: -141.316215
where:
bonds (distance) C4'-P energy: -20.623
bonds (distance) P-C4' energy: -30.809
flat angles C4'-P-C4' energy: -31.392
flat angles P-C4'-P energy: -22.310
tors. eta vs tors. theta energy: -36.182
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: 8
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -461.505275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.505275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.326115 (E_RNA)
where:
Base-Base interactions energy: -319.787
where: short stacking energy: -120.644
Base-Backbone interact. energy: -0.785
local terms energy: -141.754532
where:
bonds (distance) C4'-P energy: -27.152
bonds (distance) P-C4' energy: -31.591
flat angles C4'-P-C4' energy: -30.155
flat angles P-C4'-P energy: -21.858
tors. eta vs tors. theta energy: -30.999
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: 7
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -461.248172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.248172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.883055 (E_RNA)
where:
Base-Base interactions energy: -314.887
where: short stacking energy: -128.460
Base-Backbone interact. energy: -1.720
local terms energy: -145.275827
where:
bonds (distance) C4'-P energy: -25.946
bonds (distance) P-C4' energy: -28.840
flat angles C4'-P-C4' energy: -35.555
flat angles P-C4'-P energy: -20.128
tors. eta vs tors. theta energy: -34.806
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: 10, replica: 9
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -412.741073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.741073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.002754 (E_RNA)
where:
Base-Base interactions energy: -277.748
where: short stacking energy: -106.761
Base-Backbone interact. energy: -0.857
local terms energy: -134.397333
where:
bonds (distance) C4'-P energy: -26.594
bonds (distance) P-C4' energy: -27.320
flat angles C4'-P-C4' energy: -31.596
flat angles P-C4'-P energy: -20.796
tors. eta vs tors. theta energy: -28.091
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: 1, replica: 1
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -546.075591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.075591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.364815 (E_RNA)
where:
Base-Base interactions energy: -378.346
where: short stacking energy: -163.239
Base-Backbone interact. energy: -0.192
local terms energy: -167.826897
where:
bonds (distance) C4'-P energy: -29.304
bonds (distance) P-C4' energy: -34.477
flat angles C4'-P-C4' energy: -34.157
flat angles P-C4'-P energy: -25.267
tors. eta vs tors. theta energy: -44.622
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -538.459549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.459549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.907094 (E_RNA)
where:
Base-Base interactions energy: -374.025
where: short stacking energy: -157.287
Base-Backbone interact. energy: -0.775
local terms energy: -164.107284
where:
bonds (distance) C4'-P energy: -29.763
bonds (distance) P-C4' energy: -31.924
flat angles C4'-P-C4' energy: -39.147
flat angles P-C4'-P energy: -16.444
tors. eta vs tors. theta energy: -46.830
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: 4
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -527.300041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.300041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.535321 (E_RNA)
where:
Base-Base interactions energy: -366.600
where: short stacking energy: -155.934
Base-Backbone interact. energy: -0.400
local terms energy: -161.535702
where:
bonds (distance) C4'-P energy: -28.380
bonds (distance) P-C4' energy: -29.888
flat angles C4'-P-C4' energy: -37.775
flat angles P-C4'-P energy: -23.039
tors. eta vs tors. theta energy: -42.453
Dist. restrs. and SS energy: 1.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -506.148055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.148055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.370276 (E_RNA)
where:
Base-Base interactions energy: -332.975
where: short stacking energy: -134.060
Base-Backbone interact. energy: -1.183
local terms energy: -172.211727
where:
bonds (distance) C4'-P energy: -34.272
bonds (distance) P-C4' energy: -35.600
flat angles C4'-P-C4' energy: -40.406
flat angles P-C4'-P energy: -22.356
tors. eta vs tors. theta energy: -39.578
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -527.155753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.155753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.868476 (E_RNA)
where:
Base-Base interactions energy: -361.572
where: short stacking energy: -146.873
Base-Backbone interact. energy: -1.168
local terms energy: -165.128012
where:
bonds (distance) C4'-P energy: -34.022
bonds (distance) P-C4' energy: -27.028
flat angles C4'-P-C4' energy: -36.638
flat angles P-C4'-P energy: -23.256
tors. eta vs tors. theta energy: -44.185
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: 3
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -489.750850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.750850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.329229 (E_RNA)
where:
Base-Base interactions energy: -338.036
where: short stacking energy: -127.573
Base-Backbone interact. energy: -1.283
local terms energy: -151.009675
where:
bonds (distance) C4'-P energy: -32.199
bonds (distance) P-C4' energy: -31.853
flat angles C4'-P-C4' energy: -28.203
flat angles P-C4'-P energy: -24.386
tors. eta vs tors. theta energy: -34.370
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: 5
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -466.397249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.397249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.883448 (E_RNA)
where:
Base-Base interactions energy: -323.746
where: short stacking energy: -124.259
Base-Backbone interact. energy: 0.303
local terms energy: -143.440237
where:
bonds (distance) C4'-P energy: -29.044
bonds (distance) P-C4' energy: -33.097
flat angles C4'-P-C4' energy: -33.173
flat angles P-C4'-P energy: -18.852
tors. eta vs tors. theta energy: -29.274
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -461.989779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.989779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.486146 (E_RNA)
where:
Base-Base interactions energy: -332.153
where: short stacking energy: -135.262
Base-Backbone interact. energy: -0.063
local terms energy: -130.269783
where:
bonds (distance) C4'-P energy: -24.978
bonds (distance) P-C4' energy: -20.427
flat angles C4'-P-C4' energy: -31.294
flat angles P-C4'-P energy: -19.813
tors. eta vs tors. theta energy: -33.756
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: 236
Temperature: 1.300000
Total energy: -416.507898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.507898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.991613 (E_RNA)
where:
Base-Base interactions energy: -284.505
where: short stacking energy: -108.444
Base-Backbone interact. energy: -0.245
local terms energy: -132.241558
where:
bonds (distance) C4'-P energy: -26.833
bonds (distance) P-C4' energy: -37.079
flat angles C4'-P-C4' energy: -30.305
flat angles P-C4'-P energy: -12.162
tors. eta vs tors. theta energy: -25.862
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: 7
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -447.216308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.216308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.750846 (E_RNA)
where:
Base-Base interactions energy: -309.885
where: short stacking energy: -120.413
Base-Backbone interact. energy: -0.828
local terms energy: -137.037281
where:
bonds (distance) C4'-P energy: -30.390
bonds (distance) P-C4' energy: -27.292
flat angles C4'-P-C4' energy: -30.932
flat angles P-C4'-P energy: -19.398
tors. eta vs tors. theta energy: -29.026
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: 1
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -546.507158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.507158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.644859 (E_RNA)
where:
Base-Base interactions energy: -378.164
where: short stacking energy: -165.927
Base-Backbone interact. energy: -0.519
local terms energy: -168.961365
where:
bonds (distance) C4'-P energy: -28.843
bonds (distance) P-C4' energy: -33.022
flat angles C4'-P-C4' energy: -38.291
flat angles P-C4'-P energy: -24.830
tors. eta vs tors. theta energy: -43.976
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -549.424985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.424985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.897041 (E_RNA)
where:
Base-Base interactions energy: -380.987
where: short stacking energy: -165.550
Base-Backbone interact. energy: -0.680
local terms energy: -168.230185
where:
bonds (distance) C4'-P energy: -27.635
bonds (distance) P-C4' energy: -31.714
flat angles C4'-P-C4' energy: -37.333
flat angles P-C4'-P energy: -24.451
tors. eta vs tors. theta energy: -47.097
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: 4
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -535.787935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.787935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.745261 (E_RNA)
where:
Base-Base interactions energy: -365.183
where: short stacking energy: -147.516
Base-Backbone interact. energy: -0.773
local terms energy: -170.789020
where:
bonds (distance) C4'-P energy: -32.541
bonds (distance) P-C4' energy: -31.641
flat angles C4'-P-C4' energy: -35.146
flat angles P-C4'-P energy: -25.880
tors. eta vs tors. theta energy: -45.581
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: 4, replica: 2
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -504.025674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.025674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.549435 (E_RNA)
where:
Base-Base interactions energy: -347.886
where: short stacking energy: -138.911
Base-Backbone interact. energy: 2.515
local terms energy: -159.179185
where:
bonds (distance) C4'-P energy: -34.050
bonds (distance) P-C4' energy: -35.969
flat angles C4'-P-C4' energy: -32.418
flat angles P-C4'-P energy: -23.243
tors. eta vs tors. theta energy: -33.499
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -503.085507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.085507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.907973 (E_RNA)
where:
Base-Base interactions energy: -353.645
where: short stacking energy: -147.928
Base-Backbone interact. energy: -0.473
local terms energy: -149.789901
where:
bonds (distance) C4'-P energy: -20.943
bonds (distance) P-C4' energy: -30.086
flat angles C4'-P-C4' energy: -35.886
flat angles P-C4'-P energy: -18.725
tors. eta vs tors. theta energy: -44.150
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -489.935632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.935632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.974892 (E_RNA)
where:
Base-Base interactions energy: -343.193
where: short stacking energy: -141.447
Base-Backbone interact. energy: -0.029
local terms energy: -147.752806
where:
bonds (distance) C4'-P energy: -32.385
bonds (distance) P-C4' energy: -24.666
flat angles C4'-P-C4' energy: -30.697
flat angles P-C4'-P energy: -22.369
tors. eta vs tors. theta energy: -37.636
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -480.124777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.124777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.466014 (E_RNA)
where:
Base-Base interactions energy: -330.344
where: short stacking energy: -138.549
Base-Backbone interact. energy: -0.826
local terms energy: -149.295757
where:
bonds (distance) C4'-P energy: -33.354
bonds (distance) P-C4' energy: -42.650
flat angles C4'-P-C4' energy: -25.438
flat angles P-C4'-P energy: -12.168
tors. eta vs tors. theta energy: -35.685
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -463.619770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.619770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.045011 (E_RNA)
where:
Base-Base interactions energy: -318.790
where: short stacking energy: -128.194
Base-Backbone interact. energy: -1.744
local terms energy: -143.511613
where:
bonds (distance) C4'-P energy: -30.046
bonds (distance) P-C4' energy: -28.380
flat angles C4'-P-C4' energy: -28.542
flat angles P-C4'-P energy: -16.732
tors. eta vs tors. theta energy: -39.812
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -417.475423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.475423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.156158 (E_RNA)
where:
Base-Base interactions energy: -282.604
where: short stacking energy: -106.901
Base-Backbone interact. energy: -0.431
local terms energy: -135.121166
where:
bonds (distance) C4'-P energy: -25.672
bonds (distance) P-C4' energy: -35.560
flat angles C4'-P-C4' energy: -28.779
flat angles P-C4'-P energy: -17.452
tors. eta vs tors. theta energy: -27.657
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -450.689303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.689303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.013278 (E_RNA)
where:
Base-Base interactions energy: -314.436
where: short stacking energy: -124.993
Base-Backbone interact. energy: -0.748
local terms energy: -135.829669
where:
bonds (distance) C4'-P energy: -30.692
bonds (distance) P-C4' energy: -27.459
flat angles C4'-P-C4' energy: -31.663
flat angles P-C4'-P energy: -13.633
tors. eta vs tors. theta energy: -32.383
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: 6
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -552.863742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.863742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.969802 (E_RNA)
where:
Base-Base interactions energy: -374.235
where: short stacking energy: -156.947
Base-Backbone interact. energy: -0.278
local terms energy: -178.456152
where:
bonds (distance) C4'-P energy: -37.573
bonds (distance) P-C4' energy: -34.300
flat angles C4'-P-C4' energy: -39.680
flat angles P-C4'-P energy: -19.652
tors. eta vs tors. theta energy: -47.251
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -542.540313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.540313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.285951 (E_RNA)
where:
Base-Base interactions energy: -377.967
where: short stacking energy: -158.549
Base-Backbone interact. energy: -1.999
local terms energy: -163.320367
where:
bonds (distance) C4'-P energy: -29.794
bonds (distance) P-C4' energy: -29.195
flat angles C4'-P-C4' energy: -37.469
flat angles P-C4'-P energy: -20.303
tors. eta vs tors. theta energy: -46.560
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -526.374867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.374867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.551610 (E_RNA)
where:
Base-Base interactions energy: -355.899
where: short stacking energy: -148.550
Base-Backbone interact. energy: -0.473
local terms energy: -170.179308
where:
bonds (distance) C4'-P energy: -25.457
bonds (distance) P-C4' energy: -38.278
flat angles C4'-P-C4' energy: -35.530
flat angles P-C4'-P energy: -25.852
tors. eta vs tors. theta energy: -45.062
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: 4, replica: 2
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -497.277141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.277141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.738855 (E_RNA)
where:
Base-Base interactions energy: -338.673
where: short stacking energy: -131.454
Base-Backbone interact. energy: 2.646
local terms energy: -161.712532
where:
bonds (distance) C4'-P energy: -34.610
bonds (distance) P-C4' energy: -33.863
flat angles C4'-P-C4' energy: -37.819
flat angles P-C4'-P energy: -22.576
tors. eta vs tors. theta energy: -32.843
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -487.855590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.855590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.329822 (E_RNA)
where:
Base-Base interactions energy: -344.649
where: short stacking energy: -139.621
Base-Backbone interact. energy: 3.131
local terms energy: -146.811253
where:
bonds (distance) C4'-P energy: -30.533
bonds (distance) P-C4' energy: -23.749
flat angles C4'-P-C4' energy: -34.277
flat angles P-C4'-P energy: -21.589
tors. eta vs tors. theta energy: -36.663
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: 238
Temperature: 1.150000
Total energy: -486.723719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.723719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.265410 (E_RNA)
where:
Base-Base interactions energy: -330.347
where: short stacking energy: -131.901
Base-Backbone interact. energy: -0.244
local terms energy: -156.674757
where:
bonds (distance) C4'-P energy: -28.392
bonds (distance) P-C4' energy: -31.572
flat angles C4'-P-C4' energy: -34.260
flat angles P-C4'-P energy: -26.260
tors. eta vs tors. theta energy: -36.192
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: 8
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -473.965844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.965844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.765779 (E_RNA)
where:
Base-Base interactions energy: -322.255
where: short stacking energy: -129.219
Base-Backbone interact. energy: -0.410
local terms energy: -152.100337
where:
bonds (distance) C4'-P energy: -25.449
bonds (distance) P-C4' energy: -31.485
flat angles C4'-P-C4' energy: -35.704
flat angles P-C4'-P energy: -22.702
tors. eta vs tors. theta energy: -36.761
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: 8, replica: 5
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -459.521209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.521209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.824338 (E_RNA)
where:
Base-Base interactions energy: -318.330
where: short stacking energy: -128.061
Base-Backbone interact. energy: -0.347
local terms energy: -141.147714
where:
bonds (distance) C4'-P energy: -24.838
bonds (distance) P-C4' energy: -28.023
flat angles C4'-P-C4' energy: -35.416
flat angles P-C4'-P energy: -19.422
tors. eta vs tors. theta energy: -33.449
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: 9, replica: 7
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -435.296520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.296520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.015658 (E_RNA)
where:
Base-Base interactions energy: -323.141
where: short stacking energy: -126.007
Base-Backbone interact. energy: 2.998
local terms energy: -115.872731
where:
bonds (distance) C4'-P energy: -20.117
bonds (distance) P-C4' energy: -25.478
flat angles C4'-P-C4' energy: -29.086
flat angles P-C4'-P energy: -14.628
tors. eta vs tors. theta energy: -26.563
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -427.122138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.122138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.413317 (E_RNA)
where:
Base-Base interactions energy: -300.633
where: short stacking energy: -108.951
Base-Backbone interact. energy: -0.213
local terms energy: -126.567965
where:
bonds (distance) C4'-P energy: -29.698
bonds (distance) P-C4' energy: -34.835
flat angles C4'-P-C4' energy: -23.256
flat angles P-C4'-P energy: -11.217
tors. eta vs tors. theta energy: -27.563
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: 6
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -550.953206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.953206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.555293 (E_RNA)
where:
Base-Base interactions energy: -373.167
where: short stacking energy: -152.909
Base-Backbone interact. energy: -3.112
local terms energy: -175.276483
where:
bonds (distance) C4'-P energy: -32.496
bonds (distance) P-C4' energy: -34.517
flat angles C4'-P-C4' energy: -37.734
flat angles P-C4'-P energy: -23.757
tors. eta vs tors. theta energy: -46.772
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -548.681976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.681976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.720854 (E_RNA)
where:
Base-Base interactions energy: -375.678
where: short stacking energy: -152.665
Base-Backbone interact. energy: -0.646
local terms energy: -172.397649
where:
bonds (distance) C4'-P energy: -29.823
bonds (distance) P-C4' energy: -34.013
flat angles C4'-P-C4' energy: -37.279
flat angles P-C4'-P energy: -24.769
tors. eta vs tors. theta energy: -46.513
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: 3, replica: 4
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -534.373901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.373901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.742870 (E_RNA)
where:
Base-Base interactions energy: -371.169
where: short stacking energy: -153.308
Base-Backbone interact. energy: -1.038
local terms energy: -162.535958
where:
bonds (distance) C4'-P energy: -31.084
bonds (distance) P-C4' energy: -33.581
flat angles C4'-P-C4' energy: -29.703
flat angles P-C4'-P energy: -24.874
tors. eta vs tors. theta energy: -43.294
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -506.031068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.031068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.200754 (E_RNA)
where:
Base-Base interactions energy: -352.873
where: short stacking energy: -145.888
Base-Backbone interact. energy: -0.108
local terms energy: -153.219592
where:
bonds (distance) C4'-P energy: -27.439
bonds (distance) P-C4' energy: -28.685
flat angles C4'-P-C4' energy: -33.930
flat angles P-C4'-P energy: -24.342
tors. eta vs tors. theta energy: -38.824
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: 3
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -499.393249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.393249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.668867 (E_RNA)
where:
Base-Base interactions energy: -351.661
where: short stacking energy: -131.473
Base-Backbone interact. energy: 2.205
local terms energy: -150.213173
where:
bonds (distance) C4'-P energy: -27.717
bonds (distance) P-C4' energy: -36.900
flat angles C4'-P-C4' energy: -26.560
flat angles P-C4'-P energy: -24.196
tors. eta vs tors. theta energy: -34.841
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: 6, replica: 8
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -500.530432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.530432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.051609 (E_RNA)
where:
Base-Base interactions energy: -339.531
where: short stacking energy: -140.479
Base-Backbone interact. energy: -0.823
local terms energy: -160.697764
where:
bonds (distance) C4'-P energy: -33.711
bonds (distance) P-C4' energy: -34.603
flat angles C4'-P-C4' energy: -29.350
flat angles P-C4'-P energy: -23.432
tors. eta vs tors. theta energy: -39.601
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -500.336896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.336896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.117893 (E_RNA)
where:
Base-Base interactions energy: -359.563
where: short stacking energy: -143.501
Base-Backbone interact. energy: -0.278
local terms energy: -141.277301
where:
bonds (distance) C4'-P energy: -33.300
bonds (distance) P-C4' energy: -27.900
flat angles C4'-P-C4' energy: -32.938
flat angles P-C4'-P energy: -11.386
tors. eta vs tors. theta energy: -35.754
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: 5
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -452.107066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.107066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.920519 (E_RNA)
where:
Base-Base interactions energy: -305.976
where: short stacking energy: -112.126
Base-Backbone interact. energy: -2.020
local terms energy: -144.924834
where:
bonds (distance) C4'-P energy: -27.814
bonds (distance) P-C4' energy: -37.804
flat angles C4'-P-C4' energy: -28.908
flat angles P-C4'-P energy: -19.455
tors. eta vs tors. theta energy: -30.945
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -438.600884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.600884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.293443 (E_RNA)
where:
Base-Base interactions energy: -312.977
where: short stacking energy: -124.792
Base-Backbone interact. energy: 0.233
local terms energy: -126.548752
where:
bonds (distance) C4'-P energy: -30.696
bonds (distance) P-C4' energy: -20.778
flat angles C4'-P-C4' energy: -19.446
flat angles P-C4'-P energy: -22.026
tors. eta vs tors. theta energy: -33.603
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -420.819131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.819131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.230396 (E_RNA)
where:
Base-Base interactions energy: -289.855
where: short stacking energy: -113.324
Base-Backbone interact. energy: -0.950
local terms energy: -131.425219
where:
bonds (distance) C4'-P energy: -32.910
bonds (distance) P-C4' energy: -25.972
flat angles C4'-P-C4' energy: -28.304
flat angles P-C4'-P energy: -17.820
tors. eta vs tors. theta energy: -26.420
Dist. restrs. and SS energy: 1.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -558.933158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.933158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.663722 (E_RNA)
where:
Base-Base interactions energy: -384.740
where: short stacking energy: -154.539
Base-Backbone interact. energy: -2.256
local terms energy: -172.667878
where:
bonds (distance) C4'-P energy: -34.754
bonds (distance) P-C4' energy: -31.609
flat angles C4'-P-C4' energy: -40.351
flat angles P-C4'-P energy: -22.689
tors. eta vs tors. theta energy: -43.266
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -549.177354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.177354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.592855 (E_RNA)
where:
Base-Base interactions energy: -372.735
where: short stacking energy: -160.602
Base-Backbone interact. energy: -1.328
local terms energy: -175.529459
where:
bonds (distance) C4'-P energy: -34.069
bonds (distance) P-C4' energy: -35.387
flat angles C4'-P-C4' energy: -39.018
flat angles P-C4'-P energy: -22.657
tors. eta vs tors. theta energy: -44.398
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: 4
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -519.649018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.649018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.963832 (E_RNA)
where:
Base-Base interactions energy: -350.151
where: short stacking energy: -143.464
Base-Backbone interact. energy: -1.226
local terms energy: -168.587343
where:
bonds (distance) C4'-P energy: -33.471
bonds (distance) P-C4' energy: -32.740
flat angles C4'-P-C4' energy: -33.227
flat angles P-C4'-P energy: -20.810
tors. eta vs tors. theta energy: -48.340
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -497.849413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.849413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.454973 (E_RNA)
where:
Base-Base interactions energy: -353.791
where: short stacking energy: -133.655
Base-Backbone interact. energy: -2.300
local terms energy: -142.364516
where:
bonds (distance) C4'-P energy: -27.895
bonds (distance) P-C4' energy: -26.109
flat angles C4'-P-C4' energy: -35.675
flat angles P-C4'-P energy: -19.497
tors. eta vs tors. theta energy: -33.187
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -498.357376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.357376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.970679 (E_RNA)
where:
Base-Base interactions energy: -355.108
where: short stacking energy: -145.631
Base-Backbone interact. energy: -1.157
local terms energy: -142.706253
where:
bonds (distance) C4'-P energy: -28.494
bonds (distance) P-C4' energy: -29.974
flat angles C4'-P-C4' energy: -22.076
flat angles P-C4'-P energy: -18.215
tors. eta vs tors. theta energy: -43.948
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: 6, replica: 3
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -491.506417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.506417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.163327 (E_RNA)
where:
Base-Base interactions energy: -345.796
where: short stacking energy: -134.994
Base-Backbone interact. energy: -1.173
local terms energy: -145.194747
where:
bonds (distance) C4'-P energy: -32.998
bonds (distance) P-C4' energy: -32.375
flat angles C4'-P-C4' energy: -28.988
flat angles P-C4'-P energy: -15.209
tors. eta vs tors. theta energy: -35.625
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: 10
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -489.387531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.387531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.161507 (E_RNA)
where:
Base-Base interactions energy: -341.544
where: short stacking energy: -129.818
Base-Backbone interact. energy: -0.979
local terms energy: -147.638222
where:
bonds (distance) C4'-P energy: -28.030
bonds (distance) P-C4' energy: -37.722
flat angles C4'-P-C4' energy: -30.527
flat angles P-C4'-P energy: -16.543
tors. eta vs tors. theta energy: -34.816
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: 8, replica: 5
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -452.125791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.125791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.114812 (E_RNA)
where:
Base-Base interactions energy: -325.548
where: short stacking energy: -126.644
Base-Backbone interact. energy: 0.822
local terms energy: -128.389201
where:
bonds (distance) C4'-P energy: -21.165
bonds (distance) P-C4' energy: -26.178
flat angles C4'-P-C4' energy: -29.810
flat angles P-C4'-P energy: -10.057
tors. eta vs tors. theta energy: -41.180
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: 9
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -431.689388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.689388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.072894 (E_RNA)
where:
Base-Base interactions energy: -302.452
where: short stacking energy: -115.228
Base-Backbone interact. energy: -1.049
local terms energy: -128.571931
where:
bonds (distance) C4'-P energy: -31.801
bonds (distance) P-C4' energy: -21.185
flat angles C4'-P-C4' energy: -26.567
flat angles P-C4'-P energy: -17.567
tors. eta vs tors. theta energy: -31.451
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -423.420372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.420372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.009252 (E_RNA)
where:
Base-Base interactions energy: -296.133
where: short stacking energy: -120.669
Base-Backbone interact. energy: 1.887
local terms energy: -129.763170
where:
bonds (distance) C4'-P energy: -22.267
bonds (distance) P-C4' energy: -33.743
flat angles C4'-P-C4' energy: -29.860
flat angles P-C4'-P energy: -16.014
tors. eta vs tors. theta energy: -27.879
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: 1, replica: 6
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -551.868292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.868292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.057493 (E_RNA)
where:
Base-Base interactions energy: -382.746
where: short stacking energy: -154.343
Base-Backbone interact. energy: -1.213
local terms energy: -168.098480
where:
bonds (distance) C4'-P energy: -35.648
bonds (distance) P-C4' energy: -37.434
flat angles C4'-P-C4' energy: -36.151
flat angles P-C4'-P energy: -20.853
tors. eta vs tors. theta energy: -38.014
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -540.529003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.529003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.742919 (E_RNA)
where:
Base-Base interactions energy: -357.339
where: short stacking energy: -137.000
Base-Backbone interact. energy: -0.979
local terms energy: -182.424798
where:
bonds (distance) C4'-P energy: -32.691
bonds (distance) P-C4' energy: -35.352
flat angles C4'-P-C4' energy: -40.747
flat angles P-C4'-P energy: -30.720
tors. eta vs tors. theta energy: -42.914
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: 3, replica: 4
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -520.440680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.440680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.295001 (E_RNA)
where:
Base-Base interactions energy: -362.053
where: short stacking energy: -142.676
Base-Backbone interact. energy: -0.404
local terms energy: -158.838131
where:
bonds (distance) C4'-P energy: -29.715
bonds (distance) P-C4' energy: -34.242
flat angles C4'-P-C4' energy: -34.302
flat angles P-C4'-P energy: -18.894
tors. eta vs tors. theta energy: -41.686
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: 4, replica: 8
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -507.059181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.059181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.092547 (E_RNA)
where:
Base-Base interactions energy: -355.211
where: short stacking energy: -136.795
Base-Backbone interact. energy: -1.549
local terms energy: -150.332015
where:
bonds (distance) C4'-P energy: -36.061
bonds (distance) P-C4' energy: -26.304
flat angles C4'-P-C4' energy: -30.008
flat angles P-C4'-P energy: -16.650
tors. eta vs tors. theta energy: -41.309
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -507.736082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.736082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.998911 (E_RNA)
where:
Base-Base interactions energy: -339.158
where: short stacking energy: -133.604
Base-Backbone interact. energy: -1.358
local terms energy: -167.483827
where:
bonds (distance) C4'-P energy: -32.493
bonds (distance) P-C4' energy: -34.495
flat angles C4'-P-C4' energy: -34.796
flat angles P-C4'-P energy: -26.475
tors. eta vs tors. theta energy: -39.225
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: 10
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -481.374282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.374282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.780900 (E_RNA)
where:
Base-Base interactions energy: -335.363
where: short stacking energy: -130.483
Base-Backbone interact. energy: 0.637
local terms energy: -147.054907
where:
bonds (distance) C4'-P energy: -24.785
bonds (distance) P-C4' energy: -30.743
flat angles C4'-P-C4' energy: -35.312
flat angles P-C4'-P energy: -19.679
tors. eta vs tors. theta energy: -36.535
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: 3
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -466.637323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.637323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.898644 (E_RNA)
where:
Base-Base interactions energy: -323.463
where: short stacking energy: -115.481
Base-Backbone interact. energy: -0.471
local terms energy: -145.964248
where:
bonds (distance) C4'-P energy: -27.338
bonds (distance) P-C4' energy: -26.780
flat angles C4'-P-C4' energy: -31.333
flat angles P-C4'-P energy: -19.761
tors. eta vs tors. theta energy: -40.753
Dist. restrs. and SS energy: 3.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -448.064556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.064556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.241858 (E_RNA)
where:
Base-Base interactions energy: -314.551
where: short stacking energy: -127.300
Base-Backbone interact. energy: -0.735
local terms energy: -133.955699
where:
bonds (distance) C4'-P energy: -28.749
bonds (distance) P-C4' energy: -18.498
flat angles C4'-P-C4' energy: -26.862
flat angles P-C4'-P energy: -25.556
tors. eta vs tors. theta energy: -34.290
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: 9, replica: 9
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -435.800506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.800506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.418179 (E_RNA)
where:
Base-Base interactions energy: -308.626
where: short stacking energy: -122.500
Base-Backbone interact. energy: -0.958
local terms energy: -126.833453
where:
bonds (distance) C4'-P energy: -28.695
bonds (distance) P-C4' energy: -29.403
flat angles C4'-P-C4' energy: -32.130
flat angles P-C4'-P energy: -16.553
tors. eta vs tors. theta energy: -20.052
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: 10, replica: 7
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -420.326368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.326368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.752787 (E_RNA)
where:
Base-Base interactions energy: -291.347
where: short stacking energy: -112.179
Base-Backbone interact. energy: -0.830
local terms energy: -128.575886
where:
bonds (distance) C4'-P energy: -28.933
bonds (distance) P-C4' energy: -27.438
flat angles C4'-P-C4' energy: -25.729
flat angles P-C4'-P energy: -13.570
tors. eta vs tors. theta energy: -32.907
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -547.465915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.465915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.810947 (E_RNA)
where:
Base-Base interactions energy: -376.841
where: short stacking energy: -150.442
Base-Backbone interact. energy: 2.014
local terms energy: -172.983941
where:
bonds (distance) C4'-P energy: -37.467
bonds (distance) P-C4' energy: -28.726
flat angles C4'-P-C4' energy: -38.080
flat angles P-C4'-P energy: -25.856
tors. eta vs tors. theta energy: -42.855
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -534.983621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.983621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.294476 (E_RNA)
where:
Base-Base interactions energy: -371.569
where: short stacking energy: -144.516
Base-Backbone interact. energy: -1.688
local terms energy: -162.037537
where:
bonds (distance) C4'-P energy: -31.677
bonds (distance) P-C4' energy: -33.857
flat angles C4'-P-C4' energy: -35.522
flat angles P-C4'-P energy: -20.803
tors. eta vs tors. theta energy: -40.179
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: 8
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -530.985173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.985173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.193509 (E_RNA)
where:
Base-Base interactions energy: -361.011
where: short stacking energy: -140.979
Base-Backbone interact. energy: 1.052
local terms energy: -171.234812
where:
bonds (distance) C4'-P energy: -32.931
bonds (distance) P-C4' energy: -34.113
flat angles C4'-P-C4' energy: -35.314
flat angles P-C4'-P energy: -27.947
tors. eta vs tors. theta energy: -40.930
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -513.933034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.933034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.022136 (E_RNA)
where:
Base-Base interactions energy: -355.807
where: short stacking energy: -135.263
Base-Backbone interact. energy: -0.527
local terms energy: -158.687975
where:
bonds (distance) C4'-P energy: -31.463
bonds (distance) P-C4' energy: -34.019
flat angles C4'-P-C4' energy: -31.210
flat angles P-C4'-P energy: -23.871
tors. eta vs tors. theta energy: -38.126
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -501.336148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.336148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.953491 (E_RNA)
where:
Base-Base interactions energy: -358.036
where: short stacking energy: -146.563
Base-Backbone interact. energy: 0.419
local terms energy: -144.337430
where:
bonds (distance) C4'-P energy: -20.454
bonds (distance) P-C4' energy: -30.711
flat angles C4'-P-C4' energy: -34.665
flat angles P-C4'-P energy: -23.247
tors. eta vs tors. theta energy: -35.261
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: 6, replica: 2
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -462.759270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.759270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.354446 (E_RNA)
where:
Base-Base interactions energy: -324.652
where: short stacking energy: -132.887
Base-Backbone interact. energy: -1.305
local terms energy: -137.398026
where:
bonds (distance) C4'-P energy: -31.800
bonds (distance) P-C4' energy: -29.478
flat angles C4'-P-C4' energy: -26.326
flat angles P-C4'-P energy: -15.478
tors. eta vs tors. theta energy: -34.315
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: 7, replica: 5
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -480.820575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.820575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.015528 (E_RNA)
where:
Base-Base interactions energy: -338.973
where: short stacking energy: -127.028
Base-Backbone interact. energy: 0.315
local terms energy: -142.357489
where:
bonds (distance) C4'-P energy: -30.455
bonds (distance) P-C4' energy: -25.283
flat angles C4'-P-C4' energy: -32.029
flat angles P-C4'-P energy: -20.163
tors. eta vs tors. theta energy: -34.428
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: 3
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -455.897164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.897164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.423378 (E_RNA)
where:
Base-Base interactions energy: -323.077
where: short stacking energy: -119.514
Base-Backbone interact. energy: 0.063
local terms energy: -133.408870
where:
bonds (distance) C4'-P energy: -12.751
bonds (distance) P-C4' energy: -35.849
flat angles C4'-P-C4' energy: -34.637
flat angles P-C4'-P energy: -16.636
tors. eta vs tors. theta energy: -33.536
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -450.377473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.377473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.714921 (E_RNA)
where:
Base-Base interactions energy: -315.336
where: short stacking energy: -126.130
Base-Backbone interact. energy: -0.343
local terms energy: -135.035875
where:
bonds (distance) C4'-P energy: -36.694
bonds (distance) P-C4' energy: -23.558
flat angles C4'-P-C4' energy: -30.008
flat angles P-C4'-P energy: -11.493
tors. eta vs tors. theta energy: -33.283
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: 9
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -407.331647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.331647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.646277 (E_RNA)
where:
Base-Base interactions energy: -283.285
where: short stacking energy: -103.354
Base-Backbone interact. energy: 0.239
local terms energy: -124.599835
where:
bonds (distance) C4'-P energy: -21.309
bonds (distance) P-C4' energy: -31.995
flat angles C4'-P-C4' energy: -30.283
flat angles P-C4'-P energy: -19.375
tors. eta vs tors. theta energy: -21.638
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: 243
Temperature: 0.900000
Total energy: -567.279657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.279657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.956862 (E_RNA)
where:
Base-Base interactions energy: -393.446
where: short stacking energy: -162.065
Base-Backbone interact. energy: -1.006
local terms energy: -173.504123
where:
bonds (distance) C4'-P energy: -32.270
bonds (distance) P-C4' energy: -33.161
flat angles C4'-P-C4' energy: -37.166
flat angles P-C4'-P energy: -26.760
tors. eta vs tors. theta energy: -44.147
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: 8
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -530.001165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.001165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.092374 (E_RNA)
where:
Base-Base interactions energy: -366.489
where: short stacking energy: -142.308
Base-Backbone interact. energy: 0.080
local terms energy: -163.683657
where:
bonds (distance) C4'-P energy: -29.897
bonds (distance) P-C4' energy: -27.433
flat angles C4'-P-C4' energy: -39.594
flat angles P-C4'-P energy: -24.378
tors. eta vs tors. theta energy: -42.382
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: 3, replica: 1
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -520.867134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.867134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.654580 (E_RNA)
where:
Base-Base interactions energy: -358.150
where: short stacking energy: -141.763
Base-Backbone interact. energy: -1.518
local terms energy: -161.986815
where:
bonds (distance) C4'-P energy: -29.598
bonds (distance) P-C4' energy: -30.138
flat angles C4'-P-C4' energy: -38.362
flat angles P-C4'-P energy: -26.089
tors. eta vs tors. theta energy: -37.799
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -529.963606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.963606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.238655 (E_RNA)
where:
Base-Base interactions energy: -360.555
where: short stacking energy: -157.098
Base-Backbone interact. energy: -1.384
local terms energy: -169.299496
where:
bonds (distance) C4'-P energy: -30.489
bonds (distance) P-C4' energy: -31.606
flat angles C4'-P-C4' energy: -36.465
flat angles P-C4'-P energy: -26.215
tors. eta vs tors. theta energy: -44.524
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: 5, replica: 10
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -512.497117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.497117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.013687 (E_RNA)
where:
Base-Base interactions energy: -356.302
where: short stacking energy: -141.511
Base-Backbone interact. energy: -2.211
local terms energy: -154.501050
where:
bonds (distance) C4'-P energy: -25.256
bonds (distance) P-C4' energy: -29.222
flat angles C4'-P-C4' energy: -33.462
flat angles P-C4'-P energy: -23.400
tors. eta vs tors. theta energy: -43.161
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: 5
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -484.556201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.556201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.414782 (E_RNA)
where:
Base-Base interactions energy: -322.852
where: short stacking energy: -129.451
Base-Backbone interact. energy: -0.151
local terms energy: -162.411087
where:
bonds (distance) C4'-P energy: -34.389
bonds (distance) P-C4' energy: -32.480
flat angles C4'-P-C4' energy: -38.168
flat angles P-C4'-P energy: -19.768
tors. eta vs tors. theta energy: -37.605
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -466.076656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.076656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.221643 (E_RNA)
where:
Base-Base interactions energy: -331.428
where: short stacking energy: -132.255
Base-Backbone interact. energy: -0.809
local terms energy: -133.984263
where:
bonds (distance) C4'-P energy: -20.302
bonds (distance) P-C4' energy: -25.061
flat angles C4'-P-C4' energy: -32.317
flat angles P-C4'-P energy: -13.181
tors. eta vs tors. theta energy: -43.124
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: 8, replica: 3
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -438.739423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.739423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.278288 (E_RNA)
where:
Base-Base interactions energy: -302.697
where: short stacking energy: -105.376
Base-Backbone interact. energy: -1.345
local terms energy: -135.236258
where:
bonds (distance) C4'-P energy: -30.728
bonds (distance) P-C4' energy: -29.848
flat angles C4'-P-C4' energy: -30.512
flat angles P-C4'-P energy: -16.383
tors. eta vs tors. theta energy: -27.765
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: 243
Temperature: 1.300000
Total energy: -440.493564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.493564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.534533 (E_RNA)
where:
Base-Base interactions energy: -304.662
where: short stacking energy: -131.726
Base-Backbone interact. energy: -0.173
local terms energy: -136.699713
where:
bonds (distance) C4'-P energy: -27.778
bonds (distance) P-C4' energy: -25.007
flat angles C4'-P-C4' energy: -31.756
flat angles P-C4'-P energy: -15.688
tors. eta vs tors. theta energy: -36.470
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -378.056284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.056284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.898456 (E_RNA)
where:
Base-Base interactions energy: -252.309
where: short stacking energy: -92.497
Base-Backbone interact. energy: -0.995
local terms energy: -128.594117
where:
bonds (distance) C4'-P energy: -31.850
bonds (distance) P-C4' energy: -35.347
flat angles C4'-P-C4' energy: -30.325
flat angles P-C4'-P energy: -14.967
tors. eta vs tors. theta energy: -16.105
Dist. restrs. and SS energy: 3.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -569.594597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.594597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.242135 (E_RNA)
where:
Base-Base interactions energy: -388.389
where: short stacking energy: -169.316
Base-Backbone interact. energy: -0.756
local terms energy: -181.097437
where:
bonds (distance) C4'-P energy: -34.146
bonds (distance) P-C4' energy: -35.404
flat angles C4'-P-C4' energy: -39.048
flat angles P-C4'-P energy: -25.276
tors. eta vs tors. theta energy: -47.223
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: 8
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -536.622693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.622693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.851187 (E_RNA)
where:
Base-Base interactions energy: -371.156
where: short stacking energy: -148.305
Base-Backbone interact. energy: -1.383
local terms energy: -164.311910
where:
bonds (distance) C4'-P energy: -34.038
bonds (distance) P-C4' energy: -29.834
flat angles C4'-P-C4' energy: -37.513
flat angles P-C4'-P energy: -21.413
tors. eta vs tors. theta energy: -41.513
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -519.536367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.536367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.088594 (E_RNA)
where:
Base-Base interactions energy: -352.189
where: short stacking energy: -137.488
Base-Backbone interact. energy: 2.269
local terms energy: -170.169084
where:
bonds (distance) C4'-P energy: -35.979
bonds (distance) P-C4' energy: -30.798
flat angles C4'-P-C4' energy: -40.280
flat angles P-C4'-P energy: -24.377
tors. eta vs tors. theta energy: -38.736
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -529.094500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.094500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.522909 (E_RNA)
where:
Base-Base interactions energy: -372.623
where: short stacking energy: -149.385
Base-Backbone interact. energy: -0.958
local terms energy: -155.942246
where:
bonds (distance) C4'-P energy: -26.817
bonds (distance) P-C4' energy: -29.366
flat angles C4'-P-C4' energy: -35.818
flat angles P-C4'-P energy: -20.358
tors. eta vs tors. theta energy: -43.582
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -496.391963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.391963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.869811 (E_RNA)
where:
Base-Base interactions energy: -337.387
where: short stacking energy: -131.055
Base-Backbone interact. energy: -0.525
local terms energy: -158.957259
where:
bonds (distance) C4'-P energy: -33.421
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -32.659
flat angles P-C4'-P energy: -25.023
tors. eta vs tors. theta energy: -38.848
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -490.018892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.018892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.093326 (E_RNA)
where:
Base-Base interactions energy: -337.178
where: short stacking energy: -130.516
Base-Backbone interact. energy: -0.678
local terms energy: -152.236718
where:
bonds (distance) C4'-P energy: -29.674
bonds (distance) P-C4' energy: -26.862
flat angles C4'-P-C4' energy: -33.670
flat angles P-C4'-P energy: -24.687
tors. eta vs tors. theta energy: -37.343
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: 7, replica: 3
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -465.054421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.054421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.747745 (E_RNA)
where:
Base-Base interactions energy: -309.202
where: short stacking energy: -129.328
Base-Backbone interact. energy: -2.408
local terms energy: -154.137484
where:
bonds (distance) C4'-P energy: -36.196
bonds (distance) P-C4' energy: -30.266
flat angles C4'-P-C4' energy: -35.762
flat angles P-C4'-P energy: -18.675
tors. eta vs tors. theta energy: -33.238
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -446.240813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.240813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.436131 (E_RNA)
where:
Base-Base interactions energy: -310.784
where: short stacking energy: -116.345
Base-Backbone interact. energy: -0.895
local terms energy: -134.756486
where:
bonds (distance) C4'-P energy: -28.521
bonds (distance) P-C4' energy: -28.019
flat angles C4'-P-C4' energy: -31.047
flat angles P-C4'-P energy: -12.726
tors. eta vs tors. theta energy: -34.444
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -453.139186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.139186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.722223 (E_RNA)
where:
Base-Base interactions energy: -321.371
where: short stacking energy: -122.981
Base-Backbone interact. energy: -1.410
local terms energy: -130.941150
where:
bonds (distance) C4'-P energy: -25.675
bonds (distance) P-C4' energy: -22.548
flat angles C4'-P-C4' energy: -32.790
flat angles P-C4'-P energy: -19.344
tors. eta vs tors. theta energy: -30.584
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: 10, replica: 9
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -378.408115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.408115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.267997 (E_RNA)
where:
Base-Base interactions energy: -268.175
where: short stacking energy: -88.678
Base-Backbone interact. energy: 2.553
local terms energy: -114.646112
where:
bonds (distance) C4'-P energy: -26.627
bonds (distance) P-C4' energy: -23.380
flat angles C4'-P-C4' energy: -19.960
flat angles P-C4'-P energy: -14.997
tors. eta vs tors. theta energy: -29.682
Dist. restrs. and SS energy: 1.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -549.777216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.777216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.318884 (E_RNA)
where:
Base-Base interactions energy: -384.973
where: short stacking energy: -158.129
Base-Backbone interact. energy: -0.463
local terms energy: -164.883114
where:
bonds (distance) C4'-P energy: -26.262
bonds (distance) P-C4' energy: -30.707
flat angles C4'-P-C4' energy: -38.710
flat angles P-C4'-P energy: -25.579
tors. eta vs tors. theta energy: -43.625
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: 4
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -538.540324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.540324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.104271 (E_RNA)
where:
Base-Base interactions energy: -380.207
where: short stacking energy: -153.910
Base-Backbone interact. energy: -0.416
local terms energy: -158.480992
where:
bonds (distance) C4'-P energy: -31.301
bonds (distance) P-C4' energy: -29.992
flat angles C4'-P-C4' energy: -36.861
flat angles P-C4'-P energy: -18.068
tors. eta vs tors. theta energy: -42.260
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: 8
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -534.099382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.099382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.518241 (E_RNA)
where:
Base-Base interactions energy: -373.887
where: short stacking energy: -163.937
Base-Backbone interact. energy: -0.016
local terms energy: -160.614530
where:
bonds (distance) C4'-P energy: -25.914
bonds (distance) P-C4' energy: -33.332
flat angles C4'-P-C4' energy: -33.670
flat angles P-C4'-P energy: -22.898
tors. eta vs tors. theta energy: -44.800
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -507.438761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.438761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.117765 (E_RNA)
where:
Base-Base interactions energy: -348.473
where: short stacking energy: -142.647
Base-Backbone interact. energy: -0.925
local terms energy: -158.719043
where:
bonds (distance) C4'-P energy: -32.819
bonds (distance) P-C4' energy: -32.089
flat angles C4'-P-C4' energy: -35.786
flat angles P-C4'-P energy: -20.042
tors. eta vs tors. theta energy: -37.984
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: 5, replica: 1
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -513.791669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.791669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.031051 (E_RNA)
where:
Base-Base interactions energy: -345.483
where: short stacking energy: -145.183
Base-Backbone interact. energy: 0.790
local terms energy: -170.338143
where:
bonds (distance) C4'-P energy: -31.639
bonds (distance) P-C4' energy: -33.233
flat angles C4'-P-C4' energy: -37.742
flat angles P-C4'-P energy: -22.186
tors. eta vs tors. theta energy: -45.539
Dist. restrs. and SS energy: 1.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -518.252376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.252376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.648925 (E_RNA)
where:
Base-Base interactions energy: -352.459
where: short stacking energy: -140.205
Base-Backbone interact. energy: -0.606
local terms energy: -165.584454
where:
bonds (distance) C4'-P energy: -34.360
bonds (distance) P-C4' energy: -34.489
flat angles C4'-P-C4' energy: -34.063
flat angles P-C4'-P energy: -20.284
tors. eta vs tors. theta energy: -42.389
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: 3
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -472.610348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.610348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.194479 (E_RNA)
where:
Base-Base interactions energy: -325.297
where: short stacking energy: -127.811
Base-Backbone interact. energy: -1.880
local terms energy: -146.018064
where:
bonds (distance) C4'-P energy: -29.465
bonds (distance) P-C4' energy: -27.989
flat angles C4'-P-C4' energy: -32.206
flat angles P-C4'-P energy: -22.726
tors. eta vs tors. theta energy: -33.632
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: 2
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -481.476023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.476023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.721914 (E_RNA)
where:
Base-Base interactions energy: -341.179
where: short stacking energy: -134.250
Base-Backbone interact. energy: 0.101
local terms energy: -140.643358
where:
bonds (distance) C4'-P energy: -25.735
bonds (distance) P-C4' energy: -25.954
flat angles C4'-P-C4' energy: -33.036
flat angles P-C4'-P energy: -17.676
tors. eta vs tors. theta energy: -38.242
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -443.137212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.137212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.853950 (E_RNA)
where:
Base-Base interactions energy: -315.658
where: short stacking energy: -120.691
Base-Backbone interact. energy: -1.499
local terms energy: -126.696848
where:
bonds (distance) C4'-P energy: -18.746
bonds (distance) P-C4' energy: -27.286
flat angles C4'-P-C4' energy: -31.190
flat angles P-C4'-P energy: -16.488
tors. eta vs tors. theta energy: -32.988
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: 9
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -400.336788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.336788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.946387 (E_RNA)
where:
Base-Base interactions energy: -293.630
where: short stacking energy: -115.612
Base-Backbone interact. energy: -0.506
local terms energy: -117.809913
where:
bonds (distance) C4'-P energy: -23.525
bonds (distance) P-C4' energy: -25.937
flat angles C4'-P-C4' energy: -30.696
flat angles P-C4'-P energy: -13.982
tors. eta vs tors. theta energy: -23.670
Dist. restrs. and SS energy: 11.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -545.672901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.672901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.486317 (E_RNA)
where:
Base-Base interactions energy: -373.893
where: short stacking energy: -153.448
Base-Backbone interact. energy: -0.655
local terms energy: -171.938537
where:
bonds (distance) C4'-P energy: -29.070
bonds (distance) P-C4' energy: -34.342
flat angles C4'-P-C4' energy: -35.906
flat angles P-C4'-P energy: -27.484
tors. eta vs tors. theta energy: -45.137
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -546.347224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.347224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.749904 (E_RNA)
where:
Base-Base interactions energy: -375.451
where: short stacking energy: -159.179
Base-Backbone interact. energy: -0.463
local terms energy: -170.836200
where:
bonds (distance) C4'-P energy: -36.706
bonds (distance) P-C4' energy: -35.043
flat angles C4'-P-C4' energy: -30.214
flat angles P-C4'-P energy: -23.113
tors. eta vs tors. theta energy: -45.760
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: 3, replica: 8
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -533.892084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.892084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.235756 (E_RNA)
where:
Base-Base interactions energy: -368.440
where: short stacking energy: -150.777
Base-Backbone interact. energy: -0.533
local terms energy: -165.263059
where:
bonds (distance) C4'-P energy: -38.457
bonds (distance) P-C4' energy: -27.791
flat angles C4'-P-C4' energy: -35.799
flat angles P-C4'-P energy: -22.716
tors. eta vs tors. theta energy: -40.500
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: 5
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -490.950998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.950998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.582664 (E_RNA)
where:
Base-Base interactions energy: -339.856
where: short stacking energy: -139.934
Base-Backbone interact. energy: 0.582
local terms energy: -152.308340
where:
bonds (distance) C4'-P energy: -32.042
bonds (distance) P-C4' energy: -26.481
flat angles C4'-P-C4' energy: -34.162
flat angles P-C4'-P energy: -22.327
tors. eta vs tors. theta energy: -37.296
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -497.696195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.696195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.838838 (E_RNA)
where:
Base-Base interactions energy: -334.228
where: short stacking energy: -122.304
Base-Backbone interact. energy: -0.884
local terms energy: -163.726981
where:
bonds (distance) C4'-P energy: -39.451
bonds (distance) P-C4' energy: -30.492
flat angles C4'-P-C4' energy: -36.034
flat angles P-C4'-P energy: -24.342
tors. eta vs tors. theta energy: -33.408
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: 6, replica: 10
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -489.596266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.596266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.823989 (E_RNA)
where:
Base-Base interactions energy: -337.287
where: short stacking energy: -127.688
Base-Backbone interact. energy: -0.893
local terms energy: -152.643880
where:
bonds (distance) C4'-P energy: -30.951
bonds (distance) P-C4' energy: -31.718
flat angles C4'-P-C4' energy: -28.841
flat angles P-C4'-P energy: -18.997
tors. eta vs tors. theta energy: -42.136
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: 7, replica: 2
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -490.312787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.312787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.569200 (E_RNA)
where:
Base-Base interactions energy: -358.092
where: short stacking energy: -143.549
Base-Backbone interact. energy: -0.918
local terms energy: -131.559774
where:
bonds (distance) C4'-P energy: -26.358
bonds (distance) P-C4' energy: -25.673
flat angles C4'-P-C4' energy: -21.921
flat angles P-C4'-P energy: -19.307
tors. eta vs tors. theta energy: -38.301
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -453.053991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.053991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.362376 (E_RNA)
where:
Base-Base interactions energy: -314.529
where: short stacking energy: -127.438
Base-Backbone interact. energy: -1.406
local terms energy: -137.426745
where:
bonds (distance) C4'-P energy: -23.298
bonds (distance) P-C4' energy: -31.105
flat angles C4'-P-C4' energy: -29.042
flat angles P-C4'-P energy: -21.791
tors. eta vs tors. theta energy: -32.190
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: 7
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -467.288676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.288676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.494128 (E_RNA)
where:
Base-Base interactions energy: -317.969
where: short stacking energy: -141.783
Base-Backbone interact. energy: -1.111
local terms energy: -148.413360
where:
bonds (distance) C4'-P energy: -25.290
bonds (distance) P-C4' energy: -33.703
flat angles C4'-P-C4' energy: -32.234
flat angles P-C4'-P energy: -18.603
tors. eta vs tors. theta energy: -38.583
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -395.150660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.150660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.351269 (E_RNA)
where:
Base-Base interactions energy: -283.072
where: short stacking energy: -109.422
Base-Backbone interact. energy: 0.968
local terms energy: -123.247377
where:
bonds (distance) C4'-P energy: -29.217
bonds (distance) P-C4' energy: -34.292
flat angles C4'-P-C4' energy: -31.720
flat angles P-C4'-P energy: -7.327
tors. eta vs tors. theta energy: -20.692
Dist. restrs. and SS energy: 10.201 (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: 4
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -554.910047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.910047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.158778 (E_RNA)
where:
Base-Base interactions energy: -386.468
where: short stacking energy: -167.065
Base-Backbone interact. energy: 0.350
local terms energy: -169.041436
where:
bonds (distance) C4'-P energy: -31.717
bonds (distance) P-C4' energy: -26.846
flat angles C4'-P-C4' energy: -35.925
flat angles P-C4'-P energy: -31.333
tors. eta vs tors. theta energy: -43.220
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: 8
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -536.334167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.334167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.670269 (E_RNA)
where:
Base-Base interactions energy: -373.932
where: short stacking energy: -154.986
Base-Backbone interact. energy: -0.944
local terms energy: -161.794799
where:
bonds (distance) C4'-P energy: -30.795
bonds (distance) P-C4' energy: -30.500
flat angles C4'-P-C4' energy: -35.434
flat angles P-C4'-P energy: -19.065
tors. eta vs tors. theta energy: -46.002
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: 6
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -527.609108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.609108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.145341 (E_RNA)
where:
Base-Base interactions energy: -364.251
where: short stacking energy: -149.850
Base-Backbone interact. energy: -3.318
local terms energy: -160.576271
where:
bonds (distance) C4'-P energy: -24.358
bonds (distance) P-C4' energy: -38.847
flat angles C4'-P-C4' energy: -34.223
flat angles P-C4'-P energy: -25.902
tors. eta vs tors. theta energy: -37.246
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -502.891334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.891334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.891471 (E_RNA)
where:
Base-Base interactions energy: -348.116
where: short stacking energy: -141.368
Base-Backbone interact. energy: -0.440
local terms energy: -155.334985
where:
bonds (distance) C4'-P energy: -26.198
bonds (distance) P-C4' energy: -36.233
flat angles C4'-P-C4' energy: -36.619
flat angles P-C4'-P energy: -20.041
tors. eta vs tors. theta energy: -36.244
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: 5, replica: 5
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -483.637507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.637507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.591976 (E_RNA)
where:
Base-Base interactions energy: -344.345
where: short stacking energy: -144.666
Base-Backbone interact. energy: -0.647
local terms energy: -139.599982
where:
bonds (distance) C4'-P energy: -27.238
bonds (distance) P-C4' energy: -29.206
flat angles C4'-P-C4' energy: -36.472
flat angles P-C4'-P energy: -11.661
tors. eta vs tors. theta energy: -35.023
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: 6, replica: 10
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -480.083774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.083774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.003270 (E_RNA)
where:
Base-Base interactions energy: -327.364
where: short stacking energy: -136.678
Base-Backbone interact. energy: 2.562
local terms energy: -156.200912
where:
bonds (distance) C4'-P energy: -29.201
bonds (distance) P-C4' energy: -31.411
flat angles C4'-P-C4' energy: -31.228
flat angles P-C4'-P energy: -18.579
tors. eta vs tors. theta energy: -45.782
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -483.098301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.098301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.182491 (E_RNA)
where:
Base-Base interactions energy: -335.329
where: short stacking energy: -140.499
Base-Backbone interact. energy: -0.281
local terms energy: -148.571787
where:
bonds (distance) C4'-P energy: -35.513
bonds (distance) P-C4' energy: -31.082
flat angles C4'-P-C4' energy: -22.193
flat angles P-C4'-P energy: -18.134
tors. eta vs tors. theta energy: -41.650
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: 8, replica: 7
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -472.053802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.053802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.810659 (E_RNA)
where:
Base-Base interactions energy: -317.898
where: short stacking energy: -127.752
Base-Backbone interact. energy: 1.059
local terms energy: -155.971047
where:
bonds (distance) C4'-P energy: -30.835
bonds (distance) P-C4' energy: -28.694
flat angles C4'-P-C4' energy: -35.089
flat angles P-C4'-P energy: -23.629
tors. eta vs tors. theta energy: -37.723
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -446.024805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.024805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.182066 (E_RNA)
where:
Base-Base interactions energy: -310.118
where: short stacking energy: -123.612
Base-Backbone interact. energy: -0.907
local terms energy: -136.157010
where:
bonds (distance) C4'-P energy: -33.084
bonds (distance) P-C4' energy: -22.608
flat angles C4'-P-C4' energy: -33.874
flat angles P-C4'-P energy: -14.096
tors. eta vs tors. theta energy: -32.495
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -394.017160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.017160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.855882 (E_RNA)
where:
Base-Base interactions energy: -261.228
where: short stacking energy: -98.790
Base-Backbone interact. energy: 1.839
local terms energy: -135.466545
where:
bonds (distance) C4'-P energy: -25.942
bonds (distance) P-C4' energy: -34.596
flat angles C4'-P-C4' energy: -26.454
flat angles P-C4'-P energy: -21.364
tors. eta vs tors. theta energy: -27.109
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -548.802363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.802363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.200792 (E_RNA)
where:
Base-Base interactions energy: -382.055
where: short stacking energy: -154.869
Base-Backbone interact. energy: -1.731
local terms energy: -165.414016
where:
bonds (distance) C4'-P energy: -27.760
bonds (distance) P-C4' energy: -31.548
flat angles C4'-P-C4' energy: -37.820
flat angles P-C4'-P energy: -24.219
tors. eta vs tors. theta energy: -44.066
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -549.273484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.273484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.437261 (E_RNA)
where:
Base-Base interactions energy: -384.148
where: short stacking energy: -157.863
Base-Backbone interact. energy: -1.795
local terms energy: -163.494869
where:
bonds (distance) C4'-P energy: -30.485
bonds (distance) P-C4' energy: -26.953
flat angles C4'-P-C4' energy: -32.819
flat angles P-C4'-P energy: -26.251
tors. eta vs tors. theta energy: -46.988
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -520.065536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.065536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.567236 (E_RNA)
where:
Base-Base interactions energy: -357.749
where: short stacking energy: -145.473
Base-Backbone interact. energy: -2.028
local terms energy: -160.790601
where:
bonds (distance) C4'-P energy: -25.448
bonds (distance) P-C4' energy: -33.357
flat angles C4'-P-C4' energy: -35.020
flat angles P-C4'-P energy: -25.351
tors. eta vs tors. theta energy: -41.615
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: 1
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -513.002407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.002407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.260311 (E_RNA)
where:
Base-Base interactions energy: -356.472
where: short stacking energy: -130.832
Base-Backbone interact. energy: -1.247
local terms energy: -155.541186
where:
bonds (distance) C4'-P energy: -36.342
bonds (distance) P-C4' energy: -34.058
flat angles C4'-P-C4' energy: -27.816
flat angles P-C4'-P energy: -16.822
tors. eta vs tors. theta energy: -40.503
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -496.795422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.795422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.721102 (E_RNA)
where:
Base-Base interactions energy: -340.205
where: short stacking energy: -138.628
Base-Backbone interact. energy: -0.828
local terms energy: -156.687540
where:
bonds (distance) C4'-P energy: -34.159
bonds (distance) P-C4' energy: -26.947
flat angles C4'-P-C4' energy: -33.314
flat angles P-C4'-P energy: -23.394
tors. eta vs tors. theta energy: -38.873
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -478.135989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.135989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.472139 (E_RNA)
where:
Base-Base interactions energy: -330.176
where: short stacking energy: -130.072
Base-Backbone interact. energy: -0.972
local terms energy: -147.323762
where:
bonds (distance) C4'-P energy: -31.613
bonds (distance) P-C4' energy: -34.784
flat angles C4'-P-C4' energy: -30.484
flat angles P-C4'-P energy: -16.731
tors. eta vs tors. theta energy: -33.712
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: 2
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -477.531748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.531748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.882696 (E_RNA)
where:
Base-Base interactions energy: -321.146
where: short stacking energy: -123.721
Base-Backbone interact. energy: -0.787
local terms energy: -155.950002
where:
bonds (distance) C4'-P energy: -25.385
bonds (distance) P-C4' energy: -35.438
flat angles C4'-P-C4' energy: -33.019
flat angles P-C4'-P energy: -22.786
tors. eta vs tors. theta energy: -39.322
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: 8, replica: 7
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -489.068224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.068224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.326317 (E_RNA)
where:
Base-Base interactions energy: -338.410
where: short stacking energy: -145.452
Base-Backbone interact. energy: -0.663
local terms energy: -150.253452
where:
bonds (distance) C4'-P energy: -22.069
bonds (distance) P-C4' energy: -28.706
flat angles C4'-P-C4' energy: -35.410
flat angles P-C4'-P energy: -20.956
tors. eta vs tors. theta energy: -43.112
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: 9
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -443.435500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.435500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.184428 (E_RNA)
where:
Base-Base interactions energy: -304.619
where: short stacking energy: -119.532
Base-Backbone interact. energy: 0.244
local terms energy: -139.809518
where:
bonds (distance) C4'-P energy: -34.211
bonds (distance) P-C4' energy: -30.480
flat angles C4'-P-C4' energy: -30.405
flat angles P-C4'-P energy: -15.572
tors. eta vs tors. theta energy: -29.141
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: 10, replica: 3
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -435.311867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.311867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.801329 (E_RNA)
where:
Base-Base interactions energy: -307.215
where: short stacking energy: -130.681
Base-Backbone interact. energy: -0.996
local terms energy: -127.590200
where:
bonds (distance) C4'-P energy: -20.655
bonds (distance) P-C4' energy: -27.274
flat angles C4'-P-C4' energy: -26.817
flat angles P-C4'-P energy: -16.859
tors. eta vs tors. theta energy: -35.984
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -544.751263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.751263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.731538 (E_RNA)
where:
Base-Base interactions energy: -372.099
where: short stacking energy: -160.245
Base-Backbone interact. energy: -1.592
local terms energy: -172.040952
where:
bonds (distance) C4'-P energy: -34.566
bonds (distance) P-C4' energy: -35.561
flat angles C4'-P-C4' energy: -34.661
flat angles P-C4'-P energy: -25.818
tors. eta vs tors. theta energy: -41.435
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: 2, replica: 6
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -536.808761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.808761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.233109 (E_RNA)
where:
Base-Base interactions energy: -374.286
where: short stacking energy: -148.905
Base-Backbone interact. energy: -0.591
local terms energy: -162.356132
where:
bonds (distance) C4'-P energy: -27.835
bonds (distance) P-C4' energy: -27.299
flat angles C4'-P-C4' energy: -33.430
flat angles P-C4'-P energy: -24.808
tors. eta vs tors. theta energy: -48.984
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: 249
Temperature: 1.000000
Total energy: -532.789880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.789880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.422401 (E_RNA)
where:
Base-Base interactions energy: -359.588
where: short stacking energy: -150.122
Base-Backbone interact. energy: 0.311
local terms energy: -174.145164
where:
bonds (distance) C4'-P energy: -34.729
bonds (distance) P-C4' energy: -35.536
flat angles C4'-P-C4' energy: -37.023
flat angles P-C4'-P energy: -25.241
tors. eta vs tors. theta energy: -41.616
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: 10
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -519.289705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.289705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.090258 (E_RNA)
where:
Base-Base interactions energy: -363.197
where: short stacking energy: -139.942
Base-Backbone interact. energy: -0.961
local terms energy: -155.932295
where:
bonds (distance) C4'-P energy: -25.806
bonds (distance) P-C4' energy: -36.042
flat angles C4'-P-C4' energy: -34.753
flat angles P-C4'-P energy: -20.299
tors. eta vs tors. theta energy: -39.032
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -498.853570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.853570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.545148 (E_RNA)
where:
Base-Base interactions energy: -345.007
where: short stacking energy: -131.064
Base-Backbone interact. energy: 0.173
local terms energy: -154.710571
where:
bonds (distance) C4'-P energy: -32.631
bonds (distance) P-C4' energy: -28.663
flat angles C4'-P-C4' energy: -26.849
flat angles P-C4'-P energy: -29.322
tors. eta vs tors. theta energy: -37.246
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -491.999053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.999053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.295934 (E_RNA)
where:
Base-Base interactions energy: -349.891
where: short stacking energy: -134.175
Base-Backbone interact. energy: -0.809
local terms energy: -141.595927
where:
bonds (distance) C4'-P energy: -27.834
bonds (distance) P-C4' energy: -27.420
flat angles C4'-P-C4' energy: -30.327
flat angles P-C4'-P energy: -16.018
tors. eta vs tors. theta energy: -39.996
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -461.670395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.670395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.940269 (E_RNA)
where:
Base-Base interactions energy: -318.840
where: short stacking energy: -124.232
Base-Backbone interact. energy: -0.230
local terms energy: -142.870384
where:
bonds (distance) C4'-P energy: -32.794
bonds (distance) P-C4' energy: -28.779
flat angles C4'-P-C4' energy: -21.390
flat angles P-C4'-P energy: -22.556
tors. eta vs tors. theta energy: -37.351
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: 8, replica: 7
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -475.969522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.969522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.922473 (E_RNA)
where:
Base-Base interactions energy: -331.950
where: short stacking energy: -135.933
Base-Backbone interact. energy: -0.827
local terms energy: -144.145757
where:
bonds (distance) C4'-P energy: -33.545
bonds (distance) P-C4' energy: -26.198
flat angles C4'-P-C4' energy: -30.549
flat angles P-C4'-P energy: -14.515
tors. eta vs tors. theta energy: -39.339
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -442.118258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.118258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.734554 (E_RNA)
where:
Base-Base interactions energy: -319.153
where: short stacking energy: -131.853
Base-Backbone interact. energy: -0.639
local terms energy: -122.942132
where:
bonds (distance) C4'-P energy: -16.700
bonds (distance) P-C4' energy: -29.894
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -17.516
tors. eta vs tors. theta energy: -29.246
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -427.538356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.538356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.882495 (E_RNA)
where:
Base-Base interactions energy: -283.625
where: short stacking energy: -105.360
Base-Backbone interact. energy: 0.175
local terms energy: -147.431970
where:
bonds (distance) C4'-P energy: -24.666
bonds (distance) P-C4' energy: -28.112
flat angles C4'-P-C4' energy: -37.985
flat angles P-C4'-P energy: -24.515
tors. eta vs tors. theta energy: -32.153
Dist. restrs. and SS energy: 3.344 (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: 6
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -550.071163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.071163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.594649 (E_RNA)
where:
Base-Base interactions energy: -377.822
where: short stacking energy: -153.134
Base-Backbone interact. energy: -1.084
local terms energy: -171.688257
where:
bonds (distance) C4'-P energy: -32.948
bonds (distance) P-C4' energy: -38.079
flat angles C4'-P-C4' energy: -33.626
flat angles P-C4'-P energy: -21.488
tors. eta vs tors. theta energy: -45.547
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: 250
Temperature: 0.950000
Total energy: -544.081514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.081514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.906949 (E_RNA)
where:
Base-Base interactions energy: -376.599
where: short stacking energy: -156.097
Base-Backbone interact. energy: -1.241
local terms energy: -173.066286
where:
bonds (distance) C4'-P energy: -32.432
bonds (distance) P-C4' energy: -34.584
flat angles C4'-P-C4' energy: -33.547
flat angles P-C4'-P energy: -25.163
tors. eta vs tors. theta energy: -47.341
Dist. restrs. and SS energy: 6.825 (S_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: 250
Temperature: 1.000000
Total energy: -530.089813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.089813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.457688 (E_RNA)
where:
Base-Base interactions energy: -357.740
where: short stacking energy: -152.757
Base-Backbone interact. energy: 2.119
local terms energy: -174.836805
where:
bonds (distance) C4'-P energy: -36.707
bonds (distance) P-C4' energy: -29.932
flat angles C4'-P-C4' energy: -40.347
flat angles P-C4'-P energy: -26.549
tors. eta vs tors. theta energy: -41.303
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: 4, replica: 10
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -529.016488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.016488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.247280 (E_RNA)
where:
Base-Base interactions energy: -371.538
where: short stacking energy: -145.666
Base-Backbone interact. energy: -0.436
local terms energy: -157.273545
where:
bonds (distance) C4'-P energy: -34.985
bonds (distance) P-C4' energy: -31.206
flat angles C4'-P-C4' energy: -27.925
flat angles P-C4'-P energy: -20.555
tors. eta vs tors. theta energy: -42.602
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -519.054888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.054888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.429807 (E_RNA)
where:
Base-Base interactions energy: -362.270
where: short stacking energy: -145.780
Base-Backbone interact. energy: -1.474
local terms energy: -155.685038
where:
bonds (distance) C4'-P energy: -30.709
bonds (distance) P-C4' energy: -31.103
flat angles C4'-P-C4' energy: -35.794
flat angles P-C4'-P energy: -20.148
tors. eta vs tors. theta energy: -37.932
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: 1
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -502.838820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.838820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.191425 (E_RNA)
where:
Base-Base interactions energy: -347.655
where: short stacking energy: -138.110
Base-Backbone interact. energy: -2.728
local terms energy: -152.809237
where:
bonds (distance) C4'-P energy: -33.042
bonds (distance) P-C4' energy: -31.216
flat angles C4'-P-C4' energy: -30.906
flat angles P-C4'-P energy: -13.421
tors. eta vs tors. theta energy: -44.225
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: 7, replica: 5
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -468.940193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.940193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.287322 (E_RNA)
where:
Base-Base interactions energy: -325.982
where: short stacking energy: -124.805
Base-Backbone interact. energy: -2.134
local terms energy: -141.170819
where:
bonds (distance) C4'-P energy: -31.159
bonds (distance) P-C4' energy: -27.051
flat angles C4'-P-C4' energy: -29.304
flat angles P-C4'-P energy: -17.800
tors. eta vs tors. theta energy: -35.857
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: 250
Temperature: 1.250000
Total energy: -466.860972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.860972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.327099 (E_RNA)
where:
Base-Base interactions energy: -318.635
where: short stacking energy: -121.547
Base-Backbone interact. energy: 0.002
local terms energy: -148.694537
where:
bonds (distance) C4'-P energy: -26.745
bonds (distance) P-C4' energy: -27.600
flat angles C4'-P-C4' energy: -35.719
flat angles P-C4'-P energy: -24.553
tors. eta vs tors. theta energy: -34.077
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: 3
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -393.205427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.205427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.029288 (E_RNA)
where:
Base-Base interactions energy: -273.047
where: short stacking energy: -98.519
Base-Backbone interact. energy: -0.337
local terms energy: -120.645924
where:
bonds (distance) C4'-P energy: -33.046
bonds (distance) P-C4' energy: -23.824
flat angles C4'-P-C4' energy: -27.357
flat angles P-C4'-P energy: -15.244
tors. eta vs tors. theta energy: -21.174
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: 10, replica: 9
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -416.018617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.018617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.216645 (E_RNA)
where:
Base-Base interactions energy: -284.521
where: short stacking energy: -106.829
Base-Backbone interact. energy: 2.416
local terms energy: -134.111654
where:
bonds (distance) C4'-P energy: -32.364
bonds (distance) P-C4' energy: -25.856
flat angles C4'-P-C4' energy: -31.430
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -23.493
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -542.713599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.713599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.138368 (E_RNA)
where:
Base-Base interactions energy: -363.188
where: short stacking energy: -151.767
Base-Backbone interact. energy: -0.315
local terms energy: -179.634528
where:
bonds (distance) C4'-P energy: -35.051
bonds (distance) P-C4' energy: -36.648
flat angles C4'-P-C4' energy: -40.818
flat angles P-C4'-P energy: -22.274
tors. eta vs tors. theta energy: -44.844
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -535.624899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.624899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.162417 (E_RNA)
where:
Base-Base interactions energy: -365.851
where: short stacking energy: -154.658
Base-Backbone interact. energy: -0.667
local terms energy: -169.643978
where:
bonds (distance) C4'-P energy: -33.214
bonds (distance) P-C4' energy: -35.903
flat angles C4'-P-C4' energy: -33.137
flat angles P-C4'-P energy: -24.193
tors. eta vs tors. theta energy: -43.196
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: 4
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -525.512290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.512290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.915522 (E_RNA)
where:
Base-Base interactions energy: -364.026
where: short stacking energy: -150.768
Base-Backbone interact. energy: -0.416
local terms energy: -162.473720
where:
bonds (distance) C4'-P energy: -22.304
bonds (distance) P-C4' energy: -34.223
flat angles C4'-P-C4' energy: -38.256
flat angles P-C4'-P energy: -25.606
tors. eta vs tors. theta energy: -42.084
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -522.325430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.325430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.791969 (E_RNA)
where:
Base-Base interactions energy: -361.762
where: short stacking energy: -151.895
Base-Backbone interact. energy: -1.477
local terms energy: -159.552562
where:
bonds (distance) C4'-P energy: -20.843
bonds (distance) P-C4' energy: -35.609
flat angles C4'-P-C4' energy: -35.966
flat angles P-C4'-P energy: -23.578
tors. eta vs tors. theta energy: -43.557
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -514.292325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.292325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.742763 (E_RNA)
where:
Base-Base interactions energy: -364.280
where: short stacking energy: -137.392
Base-Backbone interact. energy: -0.847
local terms energy: -149.615788
where:
bonds (distance) C4'-P energy: -26.443
bonds (distance) P-C4' energy: -25.822
flat angles C4'-P-C4' energy: -37.745
flat angles P-C4'-P energy: -19.353
tors. eta vs tors. theta energy: -40.252
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: 1
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -496.976973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.976973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.400290 (E_RNA)
where:
Base-Base interactions energy: -347.426
where: short stacking energy: -136.434
Base-Backbone interact. energy: -1.020
local terms energy: -148.953785
where:
bonds (distance) C4'-P energy: -28.783
bonds (distance) P-C4' energy: -27.685
flat angles C4'-P-C4' energy: -29.350
flat angles P-C4'-P energy: -24.673
tors. eta vs tors. theta energy: -38.463
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: 7, replica: 5
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -456.208313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.208313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.498939 (E_RNA)
where:
Base-Base interactions energy: -315.485
where: short stacking energy: -112.766
Base-Backbone interact. energy: -0.203
local terms energy: -140.811241
where:
bonds (distance) C4'-P energy: -31.072
bonds (distance) P-C4' energy: -28.217
flat angles C4'-P-C4' energy: -28.128
flat angles P-C4'-P energy: -23.848
tors. eta vs tors. theta energy: -29.547
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: 8, replica: 7
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -475.071091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.071091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.566040 (E_RNA)
where:
Base-Base interactions energy: -335.077
where: short stacking energy: -138.209
Base-Backbone interact. energy: -0.562
local terms energy: -139.927722
where:
bonds (distance) C4'-P energy: -26.507
bonds (distance) P-C4' energy: -29.359
flat angles C4'-P-C4' energy: -34.237
flat angles P-C4'-P energy: -13.001
tors. eta vs tors. theta energy: -36.824
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: 9, replica: 3
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -432.270862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.270862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.853112 (E_RNA)
where:
Base-Base interactions energy: -292.208
where: short stacking energy: -116.252
Base-Backbone interact. energy: -0.437
local terms energy: -140.208939
where:
bonds (distance) C4'-P energy: -35.427
bonds (distance) P-C4' energy: -26.517
flat angles C4'-P-C4' energy: -28.809
flat angles P-C4'-P energy: -12.074
tors. eta vs tors. theta energy: -37.381
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: 10, replica: 9
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -403.831638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.831638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.052760 (E_RNA)
where:
Base-Base interactions energy: -285.330
where: short stacking energy: -109.685
Base-Backbone interact. energy: -0.278
local terms energy: -118.445164
where:
bonds (distance) C4'-P energy: -15.764
bonds (distance) P-C4' energy: -34.700
flat angles C4'-P-C4' energy: -30.614
flat angles P-C4'-P energy: -13.416
tors. eta vs tors. theta energy: -23.952
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: 6
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -558.679312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.679312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.236759 (E_RNA)
where:
Base-Base interactions energy: -388.551
where: short stacking energy: -154.113
Base-Backbone interact. energy: -1.160
local terms energy: -169.525499
where:
bonds (distance) C4'-P energy: -29.105
bonds (distance) P-C4' energy: -33.144
flat angles C4'-P-C4' energy: -41.652
flat angles P-C4'-P energy: -23.045
tors. eta vs tors. theta energy: -42.579
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: 2, replica: 8
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -540.287491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.287491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.379467 (E_RNA)
where:
Base-Base interactions energy: -371.669
where: short stacking energy: -148.672
Base-Backbone interact. energy: 0.656
local terms energy: -169.366528
where:
bonds (distance) C4'-P energy: -34.069
bonds (distance) P-C4' energy: -25.273
flat angles C4'-P-C4' energy: -36.482
flat angles P-C4'-P energy: -30.879
tors. eta vs tors. theta energy: -42.664
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: 4
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -527.506390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.506390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.020278 (E_RNA)
where:
Base-Base interactions energy: -361.887
where: short stacking energy: -139.268
Base-Backbone interact. energy: -0.367
local terms energy: -165.766235
where:
bonds (distance) C4'-P energy: -29.564
bonds (distance) P-C4' energy: -30.333
flat angles C4'-P-C4' energy: -39.240
flat angles P-C4'-P energy: -23.290
tors. eta vs tors. theta energy: -43.339
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: 10
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -504.129729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.129729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.634200 (E_RNA)
where:
Base-Base interactions energy: -342.247
where: short stacking energy: -134.446
Base-Backbone interact. energy: -1.250
local terms energy: -161.137327
where:
bonds (distance) C4'-P energy: -31.629
bonds (distance) P-C4' energy: -33.484
flat angles C4'-P-C4' energy: -37.107
flat angles P-C4'-P energy: -25.407
tors. eta vs tors. theta energy: -33.511
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: 1
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -504.399704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.399704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.744171 (E_RNA)
where:
Base-Base interactions energy: -348.626
where: short stacking energy: -146.626
Base-Backbone interact. energy: -0.372
local terms energy: -155.746818
where:
bonds (distance) C4'-P energy: -25.995
bonds (distance) P-C4' energy: -30.075
flat angles C4'-P-C4' energy: -39.444
flat angles P-C4'-P energy: -16.026
tors. eta vs tors. theta energy: -44.206
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: 2
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -525.538732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.538732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.297689 (E_RNA)
where:
Base-Base interactions energy: -369.031
where: short stacking energy: -139.843
Base-Backbone interact. energy: -1.043
local terms energy: -156.224308
where:
bonds (distance) C4'-P energy: -29.088
bonds (distance) P-C4' energy: -39.381
flat angles C4'-P-C4' energy: -27.728
flat angles P-C4'-P energy: -18.923
tors. eta vs tors. theta energy: -41.103
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -469.908454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.908454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.592249 (E_RNA)
where:
Base-Base interactions energy: -324.735
where: short stacking energy: -138.215
Base-Backbone interact. energy: 2.132
local terms energy: -147.988903
where:
bonds (distance) C4'-P energy: -30.022
bonds (distance) P-C4' energy: -33.924
flat angles C4'-P-C4' energy: -31.565
flat angles P-C4'-P energy: -16.102
tors. eta vs tors. theta energy: -36.375
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: 8, replica: 5
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -436.993567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.993567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.380773 (E_RNA)
where:
Base-Base interactions energy: -311.174
where: short stacking energy: -122.675
Base-Backbone interact. energy: -0.931
local terms energy: -127.275962
where:
bonds (distance) C4'-P energy: -30.318
bonds (distance) P-C4' energy: -21.169
flat angles C4'-P-C4' energy: -24.439
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -31.203
Dist. restrs. and SS energy: 2.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -418.029495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.029495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.365237 (E_RNA)
where:
Base-Base interactions energy: -280.504
where: short stacking energy: -111.181
Base-Backbone interact. energy: -1.174
local terms energy: -136.686520
where:
bonds (distance) C4'-P energy: -27.657
bonds (distance) P-C4' energy: -32.342
flat angles C4'-P-C4' energy: -30.002
flat angles P-C4'-P energy: -19.370
tors. eta vs tors. theta energy: -27.316
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: 10, replica: 3
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -440.482008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.482008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.997108 (E_RNA)
where:
Base-Base interactions energy: -300.609
where: short stacking energy: -116.326
Base-Backbone interact. energy: 3.300
local terms energy: -143.688101
where:
bonds (distance) C4'-P energy: -31.452
bonds (distance) P-C4' energy: -25.542
flat angles C4'-P-C4' energy: -33.432
flat angles P-C4'-P energy: -18.468
tors. eta vs tors. theta energy: -34.794
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -543.258339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.258339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.953624 (E_RNA)
where:
Base-Base interactions energy: -375.048
where: short stacking energy: -157.980
Base-Backbone interact. energy: 0.223
local terms energy: -171.128835
where:
bonds (distance) C4'-P energy: -29.786
bonds (distance) P-C4' energy: -34.551
flat angles C4'-P-C4' energy: -39.919
flat angles P-C4'-P energy: -21.572
tors. eta vs tors. theta energy: -45.300
Dist. restrs. and SS energy: 2.695 (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: 4
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -534.571075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.571075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.044714 (E_RNA)
where:
Base-Base interactions energy: -359.446
where: short stacking energy: -154.580
Base-Backbone interact. energy: -1.827
local terms energy: -173.771554
where:
bonds (distance) C4'-P energy: -34.698
bonds (distance) P-C4' energy: -34.842
flat angles C4'-P-C4' energy: -36.240
flat angles P-C4'-P energy: -27.240
tors. eta vs tors. theta energy: -40.751
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: 8
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -530.686792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.686792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.998860 (E_RNA)
where:
Base-Base interactions energy: -370.395
where: short stacking energy: -158.513
Base-Backbone interact. energy: -0.951
local terms energy: -159.652546
where:
bonds (distance) C4'-P energy: -30.104
bonds (distance) P-C4' energy: -29.543
flat angles C4'-P-C4' energy: -31.631
flat angles P-C4'-P energy: -22.318
tors. eta vs tors. theta energy: -46.057
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -502.395358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.395358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.460239 (E_RNA)
where:
Base-Base interactions energy: -344.544
where: short stacking energy: -125.847
Base-Backbone interact. energy: -1.077
local terms energy: -157.838468
where:
bonds (distance) C4'-P energy: -30.770
bonds (distance) P-C4' energy: -35.346
flat angles C4'-P-C4' energy: -30.773
flat angles P-C4'-P energy: -26.753
tors. eta vs tors. theta energy: -34.196
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: 5, replica: 1
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -497.663575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.663575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.954662 (E_RNA)
where:
Base-Base interactions energy: -340.259
where: short stacking energy: -140.581
Base-Backbone interact. energy: 1.566
local terms energy: -159.261429
where:
bonds (distance) C4'-P energy: -28.768
bonds (distance) P-C4' energy: -26.380
flat angles C4'-P-C4' energy: -38.519
flat angles P-C4'-P energy: -24.913
tors. eta vs tors. theta energy: -40.681
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: 6, replica: 2
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -495.046934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.046934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.377897 (E_RNA)
where:
Base-Base interactions energy: -356.881
where: short stacking energy: -137.133
Base-Backbone interact. energy: -0.768
local terms energy: -137.728805
where:
bonds (distance) C4'-P energy: -29.195
bonds (distance) P-C4' energy: -28.300
flat angles C4'-P-C4' energy: -31.633
flat angles P-C4'-P energy: -10.395
tors. eta vs tors. theta energy: -38.207
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -467.155842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.155842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.488472 (E_RNA)
where:
Base-Base interactions energy: -318.645
where: short stacking energy: -127.085
Base-Backbone interact. energy: -0.105
local terms energy: -148.738325
where:
bonds (distance) C4'-P energy: -31.268
bonds (distance) P-C4' energy: -32.577
flat angles C4'-P-C4' energy: -30.287
flat angles P-C4'-P energy: -16.111
tors. eta vs tors. theta energy: -38.495
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: 5
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -445.071992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.071992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.590289 (E_RNA)
where:
Base-Base interactions energy: -320.091
where: short stacking energy: -123.883
Base-Backbone interact. energy: 2.862
local terms energy: -130.361478
where:
bonds (distance) C4'-P energy: -28.789
bonds (distance) P-C4' energy: -25.315
flat angles C4'-P-C4' energy: -25.178
flat angles P-C4'-P energy: -17.761
tors. eta vs tors. theta energy: -33.320
Dist. restrs. and SS energy: 2.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -444.028919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.028919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.857838 (E_RNA)
where:
Base-Base interactions energy: -306.689
where: short stacking energy: -125.526
Base-Backbone interact. energy: -0.112
local terms energy: -138.057270
where:
bonds (distance) C4'-P energy: -21.838
bonds (distance) P-C4' energy: -36.676
flat angles C4'-P-C4' energy: -24.415
flat angles P-C4'-P energy: -22.648
tors. eta vs tors. theta energy: -32.480
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: 3
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -456.083305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.083305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.610621 (E_RNA)
where:
Base-Base interactions energy: -319.187
where: short stacking energy: -132.196
Base-Backbone interact. energy: -0.276
local terms energy: -137.147491
where:
bonds (distance) C4'-P energy: -24.349
bonds (distance) P-C4' energy: -23.368
flat angles C4'-P-C4' energy: -26.977
flat angles P-C4'-P energy: -19.888
tors. eta vs tors. theta energy: -42.565
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -556.953057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.953057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.520421 (E_RNA)
where:
Base-Base interactions energy: -379.701
where: short stacking energy: -158.953
Base-Backbone interact. energy: -1.243
local terms energy: -177.576498
where:
bonds (distance) C4'-P energy: -36.687
bonds (distance) P-C4' energy: -39.019
flat angles C4'-P-C4' energy: -28.863
flat angles P-C4'-P energy: -27.850
tors. eta vs tors. theta energy: -45.156
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -540.414140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.414140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.892531 (E_RNA)
where:
Base-Base interactions energy: -368.082
where: short stacking energy: -149.927
Base-Backbone interact. energy: -0.982
local terms energy: -171.828530
where:
bonds (distance) C4'-P energy: -29.214
bonds (distance) P-C4' energy: -35.621
flat angles C4'-P-C4' energy: -40.314
flat angles P-C4'-P energy: -21.801
tors. eta vs tors. theta energy: -44.879
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -533.091816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.091816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.103975 (E_RNA)
where:
Base-Base interactions energy: -372.069
where: short stacking energy: -155.809
Base-Backbone interact. energy: -0.090
local terms energy: -160.945750
where:
bonds (distance) C4'-P energy: -29.598
bonds (distance) P-C4' energy: -28.339
flat angles C4'-P-C4' energy: -37.473
flat angles P-C4'-P energy: -24.363
tors. eta vs tors. theta energy: -41.173
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -528.855633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.855633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.497679 (E_RNA)
where:
Base-Base interactions energy: -371.446
where: short stacking energy: -139.118
Base-Backbone interact. energy: -0.814
local terms energy: -158.238368
where:
bonds (distance) C4'-P energy: -33.985
bonds (distance) P-C4' energy: -31.242
flat angles C4'-P-C4' energy: -35.206
flat angles P-C4'-P energy: -15.476
tors. eta vs tors. theta energy: -42.330
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: 5, replica: 2
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -500.025687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.025687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.050037 (E_RNA)
where:
Base-Base interactions energy: -348.138
where: short stacking energy: -133.117
Base-Backbone interact. energy: -0.384
local terms energy: -151.528038
where:
bonds (distance) C4'-P energy: -32.095
bonds (distance) P-C4' energy: -30.619
flat angles C4'-P-C4' energy: -27.416
flat angles P-C4'-P energy: -22.352
tors. eta vs tors. theta energy: -39.046
Dist. restrs. and SS energy: 0.024 (S_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: 254
Temperature: 1.150000
Total energy: -480.829851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.829851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.725200 (E_RNA)
where:
Base-Base interactions energy: -325.696
where: short stacking energy: -125.144
Base-Backbone interact. energy: -1.087
local terms energy: -154.941735
where:
bonds (distance) C4'-P energy: -33.176
bonds (distance) P-C4' energy: -33.696
flat angles C4'-P-C4' energy: -31.914
flat angles P-C4'-P energy: -22.234
tors. eta vs tors. theta energy: -33.922
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: 7, replica: 7
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -476.579302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.579302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.974047 (E_RNA)
where:
Base-Base interactions energy: -328.207
where: short stacking energy: -131.002
Base-Backbone interact. energy: -0.734
local terms energy: -148.033507
where:
bonds (distance) C4'-P energy: -27.682
bonds (distance) P-C4' energy: -36.426
flat angles C4'-P-C4' energy: -32.695
flat angles P-C4'-P energy: -17.464
tors. eta vs tors. theta energy: -33.767
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: 5
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -437.080699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.080699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.770820 (E_RNA)
where:
Base-Base interactions energy: -300.184
where: short stacking energy: -122.857
Base-Backbone interact. energy: 0.106
local terms energy: -141.693503
where:
bonds (distance) C4'-P energy: -32.869
bonds (distance) P-C4' energy: -25.234
flat angles C4'-P-C4' energy: -35.159
flat angles P-C4'-P energy: -21.810
tors. eta vs tors. theta energy: -26.621
Dist. restrs. and SS energy: 4.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -459.295191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.295191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.136510 (E_RNA)
where:
Base-Base interactions energy: -307.867
where: short stacking energy: -116.104
Base-Backbone interact. energy: 0.372
local terms energy: -152.641588
where:
bonds (distance) C4'-P energy: -23.941
bonds (distance) P-C4' energy: -34.947
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -23.877
tors. eta vs tors. theta energy: -39.942
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -430.626289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.626289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.715308 (E_RNA)
where:
Base-Base interactions energy: -292.751
where: short stacking energy: -113.581
Base-Backbone interact. energy: 1.435
local terms energy: -140.398616
where:
bonds (distance) C4'-P energy: -28.210
bonds (distance) P-C4' energy: -26.961
flat angles C4'-P-C4' energy: -27.432
flat angles P-C4'-P energy: -28.750
tors. eta vs tors. theta energy: -29.044
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -552.355774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.355774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.012216 (E_RNA)
where:
Base-Base interactions energy: -388.759
where: short stacking energy: -160.147
Base-Backbone interact. energy: 1.237
local terms energy: -165.489894
where:
bonds (distance) C4'-P energy: -30.496
bonds (distance) P-C4' energy: -36.097
flat angles C4'-P-C4' energy: -37.189
flat angles P-C4'-P energy: -17.417
tors. eta vs tors. theta energy: -44.292
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: 2, replica: 8
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -550.108169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.108169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.480208 (E_RNA)
where:
Base-Base interactions energy: -383.633
where: short stacking energy: -158.322
Base-Backbone interact. energy: -1.240
local terms energy: -165.606626
where:
bonds (distance) C4'-P energy: -30.133
bonds (distance) P-C4' energy: -35.567
flat angles C4'-P-C4' energy: -38.440
flat angles P-C4'-P energy: -21.087
tors. eta vs tors. theta energy: -40.379
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -539.258005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.258005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.821869 (E_RNA)
where:
Base-Base interactions energy: -378.478
where: short stacking energy: -152.216
Base-Backbone interact. energy: -0.111
local terms energy: -161.233630
where:
bonds (distance) C4'-P energy: -28.351
bonds (distance) P-C4' energy: -35.202
flat angles C4'-P-C4' energy: -36.038
flat angles P-C4'-P energy: -20.410
tors. eta vs tors. theta energy: -41.232
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -523.956714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.956714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.797066 (E_RNA)
where:
Base-Base interactions energy: -360.592
where: short stacking energy: -140.841
Base-Backbone interact. energy: -0.428
local terms energy: -163.777109
where:
bonds (distance) C4'-P energy: -25.717
bonds (distance) P-C4' energy: -32.349
flat angles C4'-P-C4' energy: -39.178
flat angles P-C4'-P energy: -25.623
tors. eta vs tors. theta energy: -40.911
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -487.201636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.201636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.388170 (E_RNA)
where:
Base-Base interactions energy: -324.969
where: short stacking energy: -132.675
Base-Backbone interact. energy: -0.123
local terms energy: -162.295369
where:
bonds (distance) C4'-P energy: -36.591
bonds (distance) P-C4' energy: -29.145
flat angles C4'-P-C4' energy: -36.578
flat angles P-C4'-P energy: -19.542
tors. eta vs tors. theta energy: -40.440
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: 6, replica: 7
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -481.855621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.855621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.994037 (E_RNA)
where:
Base-Base interactions energy: -331.608
where: short stacking energy: -129.684
Base-Backbone interact. energy: -0.408
local terms energy: -149.978323
where:
bonds (distance) C4'-P energy: -25.826
bonds (distance) P-C4' energy: -27.328
flat angles C4'-P-C4' energy: -36.624
flat angles P-C4'-P energy: -24.313
tors. eta vs tors. theta energy: -35.887
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: 7, replica: 1
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -475.605861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.605861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.120600 (E_RNA)
where:
Base-Base interactions energy: -333.763
where: short stacking energy: -126.098
Base-Backbone interact. energy: -0.565
local terms energy: -141.793045
where:
bonds (distance) C4'-P energy: -24.413
bonds (distance) P-C4' energy: -31.972
flat angles C4'-P-C4' energy: -31.453
flat angles P-C4'-P energy: -22.362
tors. eta vs tors. theta energy: -31.593
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: 3
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -458.426692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.426692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.945510 (E_RNA)
where:
Base-Base interactions energy: -317.962
where: short stacking energy: -113.746
Base-Backbone interact. energy: 0.161
local terms energy: -141.144137
where:
bonds (distance) C4'-P energy: -22.675
bonds (distance) P-C4' energy: -31.648
flat angles C4'-P-C4' energy: -29.497
flat angles P-C4'-P energy: -19.845
tors. eta vs tors. theta energy: -37.479
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -410.898678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.898678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.785074 (E_RNA)
where:
Base-Base interactions energy: -280.164
where: short stacking energy: -112.703
Base-Backbone interact. energy: -0.331
local terms energy: -131.290205
where:
bonds (distance) C4'-P energy: -23.392
bonds (distance) P-C4' energy: -33.696
flat angles C4'-P-C4' energy: -27.922
flat angles P-C4'-P energy: -20.443
tors. eta vs tors. theta energy: -25.838
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: 10, replica: 9
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -443.669460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.669460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.134905 (E_RNA)
where:
Base-Base interactions energy: -314.571
where: short stacking energy: -119.773
Base-Backbone interact. energy: 0.608
local terms energy: -131.172138
where:
bonds (distance) C4'-P energy: -20.936
bonds (distance) P-C4' energy: -33.313
flat angles C4'-P-C4' energy: -34.746
flat angles P-C4'-P energy: -8.520
tors. eta vs tors. theta energy: -33.657
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: 1, replica: 6
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -539.870227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.870227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.322497 (E_RNA)
where:
Base-Base interactions energy: -379.154
where: short stacking energy: -154.504
Base-Backbone interact. energy: 4.579
local terms energy: -165.746737
where:
bonds (distance) C4'-P energy: -30.597
bonds (distance) P-C4' energy: -29.295
flat angles C4'-P-C4' energy: -34.213
flat angles P-C4'-P energy: -23.814
tors. eta vs tors. theta energy: -47.828
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -556.359188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.359188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.664804 (E_RNA)
where:
Base-Base interactions energy: -383.086
where: short stacking energy: -155.299
Base-Backbone interact. energy: -0.891
local terms energy: -172.687437
where:
bonds (distance) C4'-P energy: -30.665
bonds (distance) P-C4' energy: -35.835
flat angles C4'-P-C4' energy: -39.099
flat angles P-C4'-P energy: -26.819
tors. eta vs tors. theta energy: -40.270
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: 4
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -528.317386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.317386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.061929 (E_RNA)
where:
Base-Base interactions energy: -369.396
where: short stacking energy: -154.959
Base-Backbone interact. energy: 1.471
local terms energy: -161.136958
where:
bonds (distance) C4'-P energy: -29.982
bonds (distance) P-C4' energy: -25.070
flat angles C4'-P-C4' energy: -37.701
flat angles P-C4'-P energy: -26.243
tors. eta vs tors. theta energy: -42.142
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -518.951172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.951172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.521122 (E_RNA)
where:
Base-Base interactions energy: -354.296
where: short stacking energy: -152.723
Base-Backbone interact. energy: -0.489
local terms energy: -164.735841
where:
bonds (distance) C4'-P energy: -24.303
bonds (distance) P-C4' energy: -35.000
flat angles C4'-P-C4' energy: -38.846
flat angles P-C4'-P energy: -19.625
tors. eta vs tors. theta energy: -46.961
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -482.806066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.806066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.923170 (E_RNA)
where:
Base-Base interactions energy: -333.455
where: short stacking energy: -133.258
Base-Backbone interact. energy: 3.117
local terms energy: -152.584660
where:
bonds (distance) C4'-P energy: -26.026
bonds (distance) P-C4' energy: -33.598
flat angles C4'-P-C4' energy: -32.290
flat angles P-C4'-P energy: -23.088
tors. eta vs tors. theta energy: -37.583
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: 7
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -488.664168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.664168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.133560 (E_RNA)
where:
Base-Base interactions energy: -340.078
where: short stacking energy: -136.233
Base-Backbone interact. energy: -1.025
local terms energy: -148.030398
where:
bonds (distance) C4'-P energy: -35.718
bonds (distance) P-C4' energy: -32.382
flat angles C4'-P-C4' energy: -25.309
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -33.585
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: 3
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -474.119438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.119438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.492673 (E_RNA)
where:
Base-Base interactions energy: -339.997
where: short stacking energy: -130.126
Base-Backbone interact. energy: -0.374
local terms energy: -134.121679
where:
bonds (distance) C4'-P energy: -27.680
bonds (distance) P-C4' energy: -21.127
flat angles C4'-P-C4' energy: -33.156
flat angles P-C4'-P energy: -16.187
tors. eta vs tors. theta energy: -35.971
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -455.311705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.311705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.463959 (E_RNA)
where:
Base-Base interactions energy: -312.357
where: short stacking energy: -112.345
Base-Backbone interact. energy: -0.454
local terms energy: -142.653213
where:
bonds (distance) C4'-P energy: -30.082
bonds (distance) P-C4' energy: -28.464
flat angles C4'-P-C4' energy: -28.970
flat angles P-C4'-P energy: -26.814
tors. eta vs tors. theta energy: -28.323
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: 9, replica: 9
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -448.830841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.830841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.585757 (E_RNA)
where:
Base-Base interactions energy: -308.552
where: short stacking energy: -130.032
Base-Backbone interact. energy: -1.212
local terms energy: -139.821977
where:
bonds (distance) C4'-P energy: -25.876
bonds (distance) P-C4' energy: -32.982
flat angles C4'-P-C4' energy: -28.717
flat angles P-C4'-P energy: -21.564
tors. eta vs tors. theta energy: -30.683
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: 10, replica: 5
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -405.355616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.355616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.374877 (E_RNA)
where:
Base-Base interactions energy: -284.230
where: short stacking energy: -106.034
Base-Backbone interact. energy: -1.064
local terms energy: -121.081265
where:
bonds (distance) C4'-P energy: -26.788
bonds (distance) P-C4' energy: -22.150
flat angles C4'-P-C4' energy: -33.131
flat angles P-C4'-P energy: -16.417
tors. eta vs tors. theta energy: -22.596
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -563.298767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.298767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.014720 (E_RNA)
where:
Base-Base interactions energy: -382.000
where: short stacking energy: -145.254
Base-Backbone interact. energy: -1.184
local terms energy: -180.831138
where:
bonds (distance) C4'-P energy: -37.361
bonds (distance) P-C4' energy: -36.726
flat angles C4'-P-C4' energy: -36.441
flat angles P-C4'-P energy: -28.670
tors. eta vs tors. theta energy: -41.633
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: 8
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -544.546500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.546500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.700345 (E_RNA)
where:
Base-Base interactions energy: -376.553
where: short stacking energy: -153.293
Base-Backbone interact. energy: 0.096
local terms energy: -168.242601
where:
bonds (distance) C4'-P energy: -34.748
bonds (distance) P-C4' energy: -30.611
flat angles C4'-P-C4' energy: -35.119
flat angles P-C4'-P energy: -24.436
tors. eta vs tors. theta energy: -43.329
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -537.250836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.250836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.841352 (E_RNA)
where:
Base-Base interactions energy: -361.966
where: short stacking energy: -149.291
Base-Backbone interact. energy: -0.604
local terms energy: -175.272023
where:
bonds (distance) C4'-P energy: -34.441
bonds (distance) P-C4' energy: -29.646
flat angles C4'-P-C4' energy: -36.942
flat angles P-C4'-P energy: -26.457
tors. eta vs tors. theta energy: -47.786
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -520.909287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.909287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.317519 (E_RNA)
where:
Base-Base interactions energy: -365.547
where: short stacking energy: -151.559
Base-Backbone interact. energy: -0.169
local terms energy: -155.601789
where:
bonds (distance) C4'-P energy: -28.006
bonds (distance) P-C4' energy: -27.540
flat angles C4'-P-C4' energy: -36.650
flat angles P-C4'-P energy: -20.026
tors. eta vs tors. theta energy: -43.380
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: 2
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -496.831409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.831409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.995658 (E_RNA)
where:
Base-Base interactions energy: -343.449
where: short stacking energy: -135.814
Base-Backbone interact. energy: -0.704
local terms energy: -152.842767
where:
bonds (distance) C4'-P energy: -29.477
bonds (distance) P-C4' energy: -27.501
flat angles C4'-P-C4' energy: -33.251
flat angles P-C4'-P energy: -20.022
tors. eta vs tors. theta energy: -42.592
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: 3
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -482.067315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.067315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.452297 (E_RNA)
where:
Base-Base interactions energy: -333.063
where: short stacking energy: -124.083
Base-Backbone interact. energy: -0.518
local terms energy: -148.871015
where:
bonds (distance) C4'-P energy: -35.281
bonds (distance) P-C4' energy: -23.494
flat angles C4'-P-C4' energy: -31.098
flat angles P-C4'-P energy: -22.528
tors. eta vs tors. theta energy: -36.470
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -477.105636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.105636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.599536 (E_RNA)
where:
Base-Base interactions energy: -336.695
where: short stacking energy: -128.999
Base-Backbone interact. energy: -0.146
local terms energy: -140.758276
where:
bonds (distance) C4'-P energy: -34.757
bonds (distance) P-C4' energy: -34.911
flat angles C4'-P-C4' energy: -24.879
flat angles P-C4'-P energy: -15.489
tors. eta vs tors. theta energy: -30.722
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -449.497375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.497375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.486423 (E_RNA)
where:
Base-Base interactions energy: -313.215
where: short stacking energy: -112.499
Base-Backbone interact. energy: -1.210
local terms energy: -136.061175
where:
bonds (distance) C4'-P energy: -29.138
bonds (distance) P-C4' energy: -24.930
flat angles C4'-P-C4' energy: -33.003
flat angles P-C4'-P energy: -19.289
tors. eta vs tors. theta energy: -29.701
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: 1
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -431.081223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.081223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.742398 (E_RNA)
where:
Base-Base interactions energy: -303.203
where: short stacking energy: -126.623
Base-Backbone interact. energy: -0.254
local terms energy: -128.285767
where:
bonds (distance) C4'-P energy: -32.282
bonds (distance) P-C4' energy: -15.297
flat angles C4'-P-C4' energy: -29.090
flat angles P-C4'-P energy: -18.411
tors. eta vs tors. theta energy: -33.206
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -416.215416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.215416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.518720 (E_RNA)
where:
Base-Base interactions energy: -297.149
where: short stacking energy: -112.626
Base-Backbone interact. energy: 1.155
local terms energy: -120.524775
where:
bonds (distance) C4'-P energy: -28.724
bonds (distance) P-C4' energy: -31.310
flat angles C4'-P-C4' energy: -29.178
flat angles P-C4'-P energy: -7.823
tors. eta vs tors. theta energy: -23.490
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: 6
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -547.310813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.310813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.651889 (E_RNA)
where:
Base-Base interactions energy: -383.811
where: short stacking energy: -158.532
Base-Backbone interact. energy: -0.902
local terms energy: -162.938761
where:
bonds (distance) C4'-P energy: -34.742
bonds (distance) P-C4' energy: -30.635
flat angles C4'-P-C4' energy: -36.245
flat angles P-C4'-P energy: -19.855
tors. eta vs tors. theta energy: -41.461
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: 8
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -554.502303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.502303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.110983 (E_RNA)
where:
Base-Base interactions energy: -382.472
where: short stacking energy: -158.993
Base-Backbone interact. energy: -0.881
local terms energy: -171.757530
where:
bonds (distance) C4'-P energy: -31.995
bonds (distance) P-C4' energy: -33.416
flat angles C4'-P-C4' energy: -38.657
flat angles P-C4'-P energy: -22.328
tors. eta vs tors. theta energy: -45.361
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -535.482513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.482513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.014856 (E_RNA)
where:
Base-Base interactions energy: -361.601
where: short stacking energy: -157.497
Base-Backbone interact. energy: -0.633
local terms energy: -173.780329
where:
bonds (distance) C4'-P energy: -34.151
bonds (distance) P-C4' energy: -30.717
flat angles C4'-P-C4' energy: -35.866
flat angles P-C4'-P energy: -29.352
tors. eta vs tors. theta energy: -43.693
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: 4
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -525.343140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.343140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.859899 (E_RNA)
where:
Base-Base interactions energy: -362.190
where: short stacking energy: -145.010
Base-Backbone interact. energy: -0.413
local terms energy: -163.256946
where:
bonds (distance) C4'-P energy: -31.326
bonds (distance) P-C4' energy: -32.440
flat angles C4'-P-C4' energy: -39.221
flat angles P-C4'-P energy: -19.127
tors. eta vs tors. theta energy: -41.142
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -511.069288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.069288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.363505 (E_RNA)
where:
Base-Base interactions energy: -359.219
where: short stacking energy: -151.368
Base-Backbone interact. energy: -0.675
local terms energy: -151.470405
where:
bonds (distance) C4'-P energy: -30.261
bonds (distance) P-C4' energy: -25.958
flat angles C4'-P-C4' energy: -35.874
flat angles P-C4'-P energy: -16.580
tors. eta vs tors. theta energy: -42.797
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -484.010732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.010732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.409508 (E_RNA)
where:
Base-Base interactions energy: -338.602
where: short stacking energy: -127.404
Base-Backbone interact. energy: -0.387
local terms energy: -145.420190
where:
bonds (distance) C4'-P energy: -31.112
bonds (distance) P-C4' energy: -30.885
flat angles C4'-P-C4' energy: -25.941
flat angles P-C4'-P energy: -20.820
tors. eta vs tors. theta energy: -36.662
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: 7
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -460.752681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.752681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.065650 (E_RNA)
where:
Base-Base interactions energy: -314.439
where: short stacking energy: -127.284
Base-Backbone interact. energy: -0.918
local terms energy: -145.708719
where:
bonds (distance) C4'-P energy: -26.960
bonds (distance) P-C4' energy: -29.145
flat angles C4'-P-C4' energy: -31.005
flat angles P-C4'-P energy: -22.438
tors. eta vs tors. theta energy: -36.161
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: 9
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -467.734841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.734841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.711444 (E_RNA)
where:
Base-Base interactions energy: -311.862
where: short stacking energy: -125.354
Base-Backbone interact. energy: -1.542
local terms energy: -157.307664
where:
bonds (distance) C4'-P energy: -31.938
bonds (distance) P-C4' energy: -35.370
flat angles C4'-P-C4' energy: -36.474
flat angles P-C4'-P energy: -16.913
tors. eta vs tors. theta energy: -36.612
Dist. restrs. and SS energy: 2.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -416.717529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.717529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.096444 (E_RNA)
where:
Base-Base interactions energy: -290.259
where: short stacking energy: -111.066
Base-Backbone interact. energy: -0.398
local terms energy: -126.439768
where:
bonds (distance) C4'-P energy: -25.381
bonds (distance) P-C4' energy: -27.156
flat angles C4'-P-C4' energy: -33.618
flat angles P-C4'-P energy: -13.799
tors. eta vs tors. theta energy: -26.486
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: 10, replica: 1
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -421.639506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.639506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.546780 (E_RNA)
where:
Base-Base interactions energy: -291.705
where: short stacking energy: -124.259
Base-Backbone interact. energy: 0.127
local terms energy: -131.968244
where:
bonds (distance) C4'-P energy: -27.288
bonds (distance) P-C4' energy: -27.426
flat angles C4'-P-C4' energy: -24.874
flat angles P-C4'-P energy: -17.506
tors. eta vs tors. theta energy: -34.874
Dist. restrs. and SS energy: 1.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -553.661850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.661850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.263598 (E_RNA)
where:
Base-Base interactions energy: -383.211
where: short stacking energy: -152.298
Base-Backbone interact. energy: -2.170
local terms energy: -168.882680
where:
bonds (distance) C4'-P energy: -33.577
bonds (distance) P-C4' energy: -33.167
flat angles C4'-P-C4' energy: -35.507
flat angles P-C4'-P energy: -21.753
tors. eta vs tors. theta energy: -44.879
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -531.557187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.557187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.630447 (E_RNA)
where:
Base-Base interactions energy: -356.713
where: short stacking energy: -142.091
Base-Backbone interact. energy: -0.777
local terms energy: -174.140474
where:
bonds (distance) C4'-P energy: -29.112
bonds (distance) P-C4' energy: -37.108
flat angles C4'-P-C4' energy: -37.929
flat angles P-C4'-P energy: -22.125
tors. eta vs tors. theta energy: -47.867
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: 8
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -548.934726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.934726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.104652 (E_RNA)
where:
Base-Base interactions energy: -382.144
where: short stacking energy: -158.238
Base-Backbone interact. energy: -0.634
local terms energy: -166.325867
where:
bonds (distance) C4'-P energy: -34.829
bonds (distance) P-C4' energy: -31.161
flat angles C4'-P-C4' energy: -37.040
flat angles P-C4'-P energy: -17.946
tors. eta vs tors. theta energy: -45.350
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: 4, replica: 4
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -521.367946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.367946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.591487 (E_RNA)
where:
Base-Base interactions energy: -354.780
where: short stacking energy: -138.795
Base-Backbone interact. energy: -1.249
local terms energy: -165.563113
where:
bonds (distance) C4'-P energy: -30.365
bonds (distance) P-C4' energy: -32.980
flat angles C4'-P-C4' energy: -32.070
flat angles P-C4'-P energy: -25.789
tors. eta vs tors. theta energy: -44.360
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: 3
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -499.153513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.153513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.225420 (E_RNA)
where:
Base-Base interactions energy: -338.025
where: short stacking energy: -140.682
Base-Backbone interact. energy: -1.066
local terms energy: -160.134187
where:
bonds (distance) C4'-P energy: -26.903
bonds (distance) P-C4' energy: -35.170
flat angles C4'-P-C4' energy: -34.786
flat angles P-C4'-P energy: -19.449
tors. eta vs tors. theta energy: -43.825
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: 6, replica: 2
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -470.803795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.803795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.613926 (E_RNA)
where:
Base-Base interactions energy: -322.984
where: short stacking energy: -137.177
Base-Backbone interact. energy: -0.418
local terms energy: -148.212329
where:
bonds (distance) C4'-P energy: -27.921
bonds (distance) P-C4' energy: -34.968
flat angles C4'-P-C4' energy: -29.729
flat angles P-C4'-P energy: -23.205
tors. eta vs tors. theta energy: -32.390
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: 7
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -463.079783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.079783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.873508 (E_RNA)
where:
Base-Base interactions energy: -317.403
where: short stacking energy: -124.858
Base-Backbone interact. energy: -0.286
local terms energy: -146.184282
where:
bonds (distance) C4'-P energy: -31.184
bonds (distance) P-C4' energy: -31.998
flat angles C4'-P-C4' energy: -25.342
flat angles P-C4'-P energy: -25.534
tors. eta vs tors. theta energy: -32.126
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: 8, replica: 5
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -434.293938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.293938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.867361 (E_RNA)
where:
Base-Base interactions energy: -305.840
where: short stacking energy: -109.517
Base-Backbone interact. energy: -0.252
local terms energy: -128.774978
where:
bonds (distance) C4'-P energy: -27.176
bonds (distance) P-C4' energy: -23.749
flat angles C4'-P-C4' energy: -32.722
flat angles P-C4'-P energy: -20.874
tors. eta vs tors. theta energy: -24.254
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: 9
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -449.641443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.641443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.265600 (E_RNA)
where:
Base-Base interactions energy: -311.875
where: short stacking energy: -111.622
Base-Backbone interact. energy: -0.654
local terms energy: -138.737156
where:
bonds (distance) C4'-P energy: -28.966
bonds (distance) P-C4' energy: -20.833
flat angles C4'-P-C4' energy: -38.397
flat angles P-C4'-P energy: -17.295
tors. eta vs tors. theta energy: -33.247
Dist. restrs. and SS energy: 1.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -432.149364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.149364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.575080 (E_RNA)
where:
Base-Base interactions energy: -306.193
where: short stacking energy: -120.190
Base-Backbone interact. energy: -0.555
local terms energy: -125.826781
where:
bonds (distance) C4'-P energy: -24.831
bonds (distance) P-C4' energy: -32.291
flat angles C4'-P-C4' energy: -28.407
flat angles P-C4'-P energy: -10.910
tors. eta vs tors. theta energy: -29.388
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -549.803138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.803138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.528812 (E_RNA)
where:
Base-Base interactions energy: -370.276
where: short stacking energy: -140.983
Base-Backbone interact. energy: -0.303
local terms energy: -179.949035
where:
bonds (distance) C4'-P energy: -35.896
bonds (distance) P-C4' energy: -39.298
flat angles C4'-P-C4' energy: -34.703
flat angles P-C4'-P energy: -24.486
tors. eta vs tors. theta energy: -45.566
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -539.385070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.385070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.737827 (E_RNA)
where:
Base-Base interactions energy: -381.038
where: short stacking energy: -151.175
Base-Backbone interact. energy: -0.824
local terms energy: -157.875546
where:
bonds (distance) C4'-P energy: -31.975
bonds (distance) P-C4' energy: -29.710
flat angles C4'-P-C4' energy: -35.764
flat angles P-C4'-P energy: -21.885
tors. eta vs tors. theta energy: -38.541
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: 3, replica: 8
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -534.608804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.608804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.952916 (E_RNA)
where:
Base-Base interactions energy: -364.805
where: short stacking energy: -158.761
Base-Backbone interact. energy: -0.515
local terms energy: -169.633120
where:
bonds (distance) C4'-P energy: -34.546
bonds (distance) P-C4' energy: -27.899
flat angles C4'-P-C4' energy: -36.347
flat angles P-C4'-P energy: -26.956
tors. eta vs tors. theta energy: -43.885
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: 260
Temperature: 1.050000
Total energy: -515.378400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.378400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.147449 (E_RNA)
where:
Base-Base interactions energy: -352.611
where: short stacking energy: -138.272
Base-Backbone interact. energy: 0.195
local terms energy: -163.731424
where:
bonds (distance) C4'-P energy: -30.809
bonds (distance) P-C4' energy: -31.025
flat angles C4'-P-C4' energy: -32.330
flat angles P-C4'-P energy: -28.728
tors. eta vs tors. theta energy: -40.838
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: 2
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -481.401895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.401895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.969588 (E_RNA)
where:
Base-Base interactions energy: -332.963
where: short stacking energy: -128.130
Base-Backbone interact. energy: 0.166
local terms energy: -149.172710
where:
bonds (distance) C4'-P energy: -30.198
bonds (distance) P-C4' energy: -34.634
flat angles C4'-P-C4' energy: -30.558
flat angles P-C4'-P energy: -17.269
tors. eta vs tors. theta energy: -36.514
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -508.182402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.182402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.851842 (E_RNA)
where:
Base-Base interactions energy: -344.499
where: short stacking energy: -143.981
Base-Backbone interact. energy: -1.549
local terms energy: -162.804212
where:
bonds (distance) C4'-P energy: -33.132
bonds (distance) P-C4' energy: -32.938
flat angles C4'-P-C4' energy: -40.139
flat angles P-C4'-P energy: -20.410
tors. eta vs tors. theta energy: -36.185
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: 7
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -440.267146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.267146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.849934 (E_RNA)
where:
Base-Base interactions energy: -309.630
where: short stacking energy: -127.641
Base-Backbone interact. energy: 1.168
local terms energy: -132.387183
where:
bonds (distance) C4'-P energy: -27.974
bonds (distance) P-C4' energy: -23.934
flat angles C4'-P-C4' energy: -30.901
flat angles P-C4'-P energy: -18.648
tors. eta vs tors. theta energy: -30.931
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -444.351072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.351072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.723179 (E_RNA)
where:
Base-Base interactions energy: -312.010
where: short stacking energy: -117.128
Base-Backbone interact. energy: -1.309
local terms energy: -131.403888
where:
bonds (distance) C4'-P energy: -27.859
bonds (distance) P-C4' energy: -26.237
flat angles C4'-P-C4' energy: -30.355
flat angles P-C4'-P energy: -12.237
tors. eta vs tors. theta energy: -34.716
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: 9, replica: 1
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -453.506307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.506307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.759984 (E_RNA)
where:
Base-Base interactions energy: -325.704
where: short stacking energy: -126.460
Base-Backbone interact. energy: 1.739
local terms energy: -129.795223
where:
bonds (distance) C4'-P energy: -22.514
bonds (distance) P-C4' energy: -31.168
flat angles C4'-P-C4' energy: -33.155
flat angles P-C4'-P energy: -12.292
tors. eta vs tors. theta energy: -30.665
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: 10, replica: 9
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -426.784565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.784565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.348107 (E_RNA)
where:
Base-Base interactions energy: -298.391
where: short stacking energy: -102.493
Base-Backbone interact. energy: -0.866
local terms energy: -128.091058
where:
bonds (distance) C4'-P energy: -26.930
bonds (distance) P-C4' energy: -32.388
flat angles C4'-P-C4' energy: -27.997
flat angles P-C4'-P energy: -18.262
tors. eta vs tors. theta energy: -22.514
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: 261
Temperature: 0.900000
Total energy: -561.086869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.086869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.415261 (E_RNA)
where:
Base-Base interactions energy: -372.693
where: short stacking energy: -153.191
Base-Backbone interact. energy: -0.468
local terms energy: -188.254140
where:
bonds (distance) C4'-P energy: -36.016
bonds (distance) P-C4' energy: -39.098
flat angles C4'-P-C4' energy: -36.767
flat angles P-C4'-P energy: -31.427
tors. eta vs tors. theta energy: -44.946
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: 2, replica: 8
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -543.028079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.028079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.180693 (E_RNA)
where:
Base-Base interactions energy: -365.364
where: short stacking energy: -163.993
Base-Backbone interact. energy: 0.213
local terms energy: -178.030024
where:
bonds (distance) C4'-P energy: -35.495
bonds (distance) P-C4' energy: -34.898
flat angles C4'-P-C4' energy: -37.818
flat angles P-C4'-P energy: -25.710
tors. eta vs tors. theta energy: -44.109
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: 10
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -536.880588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.880588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.195669 (E_RNA)
where:
Base-Base interactions energy: -373.090
where: short stacking energy: -154.001
Base-Backbone interact. energy: -0.728
local terms energy: -163.377361
where:
bonds (distance) C4'-P energy: -37.555
bonds (distance) P-C4' energy: -28.075
flat angles C4'-P-C4' energy: -37.872
flat angles P-C4'-P energy: -23.313
tors. eta vs tors. theta energy: -36.563
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -520.442223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.442223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.676597 (E_RNA)
where:
Base-Base interactions energy: -365.904
where: short stacking energy: -138.612
Base-Backbone interact. energy: -0.619
local terms energy: -154.153678
where:
bonds (distance) C4'-P energy: -25.798
bonds (distance) P-C4' energy: -24.851
flat angles C4'-P-C4' energy: -34.847
flat angles P-C4'-P energy: -23.231
tors. eta vs tors. theta energy: -45.427
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -489.983247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.983247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.187340 (E_RNA)
where:
Base-Base interactions energy: -333.506
where: short stacking energy: -133.717
Base-Backbone interact. energy: -1.091
local terms energy: -155.590050
where:
bonds (distance) C4'-P energy: -28.252
bonds (distance) P-C4' energy: -31.546
flat angles C4'-P-C4' energy: -30.422
flat angles P-C4'-P energy: -22.001
tors. eta vs tors. theta energy: -43.370
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: 3
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -492.227873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.227873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.487452 (E_RNA)
where:
Base-Base interactions energy: -339.655
where: short stacking energy: -136.563
Base-Backbone interact. energy: -2.350
local terms energy: -150.482832
where:
bonds (distance) C4'-P energy: -25.339
bonds (distance) P-C4' energy: -26.835
flat angles C4'-P-C4' energy: -37.528
flat angles P-C4'-P energy: -23.105
tors. eta vs tors. theta energy: -37.676
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: 261
Temperature: 1.200000
Total energy: -453.624591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.624591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.281216 (E_RNA)
where:
Base-Base interactions energy: -308.924
where: short stacking energy: -128.401
Base-Backbone interact. energy: -0.413
local terms energy: -144.943964
where:
bonds (distance) C4'-P energy: -32.513
bonds (distance) P-C4' energy: -25.102
flat angles C4'-P-C4' energy: -27.951
flat angles P-C4'-P energy: -19.320
tors. eta vs tors. theta energy: -40.058
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: 8, replica: 1
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -468.464809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.464809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.010653 (E_RNA)
where:
Base-Base interactions energy: -335.618
where: short stacking energy: -124.165
Base-Backbone interact. energy: 2.188
local terms energy: -136.581130
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -32.741
flat angles C4'-P-C4' energy: -19.763
flat angles P-C4'-P energy: -21.211
tors. eta vs tors. theta energy: -37.369
Dist. restrs. and SS energy: 1.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -431.001657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.001657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.102266 (E_RNA)
where:
Base-Base interactions energy: -299.244
where: short stacking energy: -104.161
Base-Backbone interact. energy: -0.265
local terms energy: -134.592617
where:
bonds (distance) C4'-P energy: -32.855
bonds (distance) P-C4' energy: -33.658
flat angles C4'-P-C4' energy: -30.593
flat angles P-C4'-P energy: -13.223
tors. eta vs tors. theta energy: -24.263
Dist. restrs. and SS energy: 3.101 (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: 9
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -423.894031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.894031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.585571 (E_RNA)
where:
Base-Base interactions energy: -297.005
where: short stacking energy: -120.454
Base-Backbone interact. energy: -2.106
local terms energy: -125.474822
where:
bonds (distance) C4'-P energy: -24.543
bonds (distance) P-C4' energy: -21.530
flat angles C4'-P-C4' energy: -26.381
flat angles P-C4'-P energy: -20.542
tors. eta vs tors. theta energy: -32.479
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: 1, replica: 6
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -546.952278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.952278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.276116 (E_RNA)
where:
Base-Base interactions energy: -372.106
where: short stacking energy: -154.743
Base-Backbone interact. energy: -1.240
local terms energy: -173.929815
where:
bonds (distance) C4'-P energy: -34.102
bonds (distance) P-C4' energy: -33.833
flat angles C4'-P-C4' energy: -38.155
flat angles P-C4'-P energy: -23.195
tors. eta vs tors. theta energy: -44.644
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: 8
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -542.339857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.339857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.573760 (E_RNA)
where:
Base-Base interactions energy: -370.627
where: short stacking energy: -161.593
Base-Backbone interact. energy: 0.206
local terms energy: -172.153284
where:
bonds (distance) C4'-P energy: -30.558
bonds (distance) P-C4' energy: -34.866
flat angles C4'-P-C4' energy: -39.697
flat angles P-C4'-P energy: -22.215
tors. eta vs tors. theta energy: -44.817
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: 262
Temperature: 1.000000
Total energy: -520.919041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.919041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.989665 (E_RNA)
where:
Base-Base interactions energy: -351.923
where: short stacking energy: -150.730
Base-Backbone interact. energy: -1.553
local terms energy: -168.514116
where:
bonds (distance) C4'-P energy: -33.294
bonds (distance) P-C4' energy: -38.448
flat angles C4'-P-C4' energy: -37.998
flat angles P-C4'-P energy: -17.845
tors. eta vs tors. theta energy: -40.929
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: 4
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -523.547954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.547954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.672408 (E_RNA)
where:
Base-Base interactions energy: -363.812
where: short stacking energy: -151.971
Base-Backbone interact. energy: -1.613
local terms energy: -159.247102
where:
bonds (distance) C4'-P energy: -25.920
bonds (distance) P-C4' energy: -36.897
flat angles C4'-P-C4' energy: -35.758
flat angles P-C4'-P energy: -20.797
tors. eta vs tors. theta energy: -39.875
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -518.724662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.724662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.846539 (E_RNA)
where:
Base-Base interactions energy: -355.688
where: short stacking energy: -139.940
Base-Backbone interact. energy: -0.017
local terms energy: -164.141927
where:
bonds (distance) C4'-P energy: -32.921
bonds (distance) P-C4' energy: -30.058
flat angles C4'-P-C4' energy: -36.004
flat angles P-C4'-P energy: -20.327
tors. eta vs tors. theta energy: -44.833
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: 6, replica: 2
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -478.336512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.336512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.908797 (E_RNA)
where:
Base-Base interactions energy: -329.171
where: short stacking energy: -133.142
Base-Backbone interact. energy: 1.261
local terms energy: -150.998561
where:
bonds (distance) C4'-P energy: -26.585
bonds (distance) P-C4' energy: -33.059
flat angles C4'-P-C4' energy: -30.805
flat angles P-C4'-P energy: -20.490
tors. eta vs tors. theta energy: -40.059
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: 1
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -493.268912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.268912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.981108 (E_RNA)
where:
Base-Base interactions energy: -349.864
where: short stacking energy: -145.716
Base-Backbone interact. energy: 1.135
local terms energy: -145.251487
where:
bonds (distance) C4'-P energy: -26.857
bonds (distance) P-C4' energy: -25.362
flat angles C4'-P-C4' energy: -33.324
flat angles P-C4'-P energy: -22.607
tors. eta vs tors. theta energy: -37.100
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -458.393029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.393029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.194522 (E_RNA)
where:
Base-Base interactions energy: -309.517
where: short stacking energy: -124.094
Base-Backbone interact. energy: -0.691
local terms energy: -148.985731
where:
bonds (distance) C4'-P energy: -32.245
bonds (distance) P-C4' energy: -25.585
flat angles C4'-P-C4' energy: -32.841
flat angles P-C4'-P energy: -19.585
tors. eta vs tors. theta energy: -38.730
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: 5
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -448.129010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.129010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.400082 (E_RNA)
where:
Base-Base interactions energy: -295.497
where: short stacking energy: -121.587
Base-Backbone interact. energy: 3.584
local terms energy: -156.487259
where:
bonds (distance) C4'-P energy: -23.158
bonds (distance) P-C4' energy: -35.782
flat angles C4'-P-C4' energy: -35.546
flat angles P-C4'-P energy: -22.587
tors. eta vs tors. theta energy: -39.414
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: 9
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -423.140973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.140973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.517683 (E_RNA)
where:
Base-Base interactions energy: -282.672
where: short stacking energy: -119.953
Base-Backbone interact. energy: 0.470
local terms energy: -142.316257
where:
bonds (distance) C4'-P energy: -25.036
bonds (distance) P-C4' energy: -36.509
flat angles C4'-P-C4' energy: -29.440
flat angles P-C4'-P energy: -19.117
tors. eta vs tors. theta energy: -32.214
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -554.363756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.363756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.865321 (E_RNA)
where:
Base-Base interactions energy: -379.194
where: short stacking energy: -153.348
Base-Backbone interact. energy: -0.946
local terms energy: -174.724784
where:
bonds (distance) C4'-P energy: -31.746
bonds (distance) P-C4' energy: -38.217
flat angles C4'-P-C4' energy: -39.217
flat angles P-C4'-P energy: -19.944
tors. eta vs tors. theta energy: -45.601
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: 8
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -539.501276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.501276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.606279 (E_RNA)
where:
Base-Base interactions energy: -366.687
where: short stacking energy: -159.461
Base-Backbone interact. energy: -0.404
local terms energy: -172.514939
where:
bonds (distance) C4'-P energy: -35.403
bonds (distance) P-C4' energy: -34.869
flat angles C4'-P-C4' energy: -37.075
flat angles P-C4'-P energy: -20.855
tors. eta vs tors. theta energy: -44.314
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -521.101632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.101632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.469117 (E_RNA)
where:
Base-Base interactions energy: -352.995
where: short stacking energy: -143.248
Base-Backbone interact. energy: -0.372
local terms energy: -169.102078
where:
bonds (distance) C4'-P energy: -33.270
bonds (distance) P-C4' energy: -37.343
flat angles C4'-P-C4' energy: -37.026
flat angles P-C4'-P energy: -21.370
tors. eta vs tors. theta energy: -40.094
Dist. restrs. and SS energy: 1.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -510.991060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.991060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.546144 (E_RNA)
where:
Base-Base interactions energy: -353.240
where: short stacking energy: -140.836
Base-Backbone interact. energy: -0.422
local terms energy: -158.883910
where:
bonds (distance) C4'-P energy: -31.934
bonds (distance) P-C4' energy: -37.358
flat angles C4'-P-C4' energy: -32.200
flat angles P-C4'-P energy: -22.300
tors. eta vs tors. theta energy: -35.092
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: 5, replica: 3
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -512.563371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.563371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.829097 (E_RNA)
where:
Base-Base interactions energy: -345.439
where: short stacking energy: -142.766
Base-Backbone interact. energy: -1.153
local terms energy: -166.236525
where:
bonds (distance) C4'-P energy: -33.362
bonds (distance) P-C4' energy: -35.302
flat angles C4'-P-C4' energy: -36.487
flat angles P-C4'-P energy: -23.025
tors. eta vs tors. theta energy: -38.061
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: 1
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -490.801427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.801427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.300342 (E_RNA)
where:
Base-Base interactions energy: -340.749
where: short stacking energy: -137.039
Base-Backbone interact. energy: -0.647
local terms energy: -149.903722
where:
bonds (distance) C4'-P energy: -30.537
bonds (distance) P-C4' energy: -30.300
flat angles C4'-P-C4' energy: -34.775
flat angles P-C4'-P energy: -18.079
tors. eta vs tors. theta energy: -36.212
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: 2
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -452.319834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.319834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.368563 (E_RNA)
where:
Base-Base interactions energy: -305.257
where: short stacking energy: -123.506
Base-Backbone interact. energy: -0.896
local terms energy: -146.215941
where:
bonds (distance) C4'-P energy: -35.038
bonds (distance) P-C4' energy: -31.886
flat angles C4'-P-C4' energy: -31.033
flat angles P-C4'-P energy: -10.932
tors. eta vs tors. theta energy: -37.326
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: 8, replica: 5
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -473.901369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.901369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.195496 (E_RNA)
where:
Base-Base interactions energy: -326.854
where: short stacking energy: -131.021
Base-Backbone interact. energy: 1.146
local terms energy: -149.487327
where:
bonds (distance) C4'-P energy: -29.114
bonds (distance) P-C4' energy: -27.002
flat angles C4'-P-C4' energy: -33.264
flat angles P-C4'-P energy: -27.933
tors. eta vs tors. theta energy: -32.174
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -451.088125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.088125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.509943 (E_RNA)
where:
Base-Base interactions energy: -308.211
where: short stacking energy: -123.262
Base-Backbone interact. energy: -1.139
local terms energy: -142.159875
where:
bonds (distance) C4'-P energy: -31.322
bonds (distance) P-C4' energy: -27.276
flat angles C4'-P-C4' energy: -29.160
flat angles P-C4'-P energy: -21.204
tors. eta vs tors. theta energy: -33.198
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: 9
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -414.533484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.533484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.718118 (E_RNA)
where:
Base-Base interactions energy: -290.931
where: short stacking energy: -100.085
Base-Backbone interact. energy: 0.384
local terms energy: -125.171410
where:
bonds (distance) C4'-P energy: -22.611
bonds (distance) P-C4' energy: -30.043
flat angles C4'-P-C4' energy: -26.546
flat angles P-C4'-P energy: -20.655
tors. eta vs tors. theta energy: -25.316
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -548.079814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.079814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.279183 (E_RNA)
where:
Base-Base interactions energy: -369.576
where: short stacking energy: -148.374
Base-Backbone interact. energy: -0.521
local terms energy: -178.182040
where:
bonds (distance) C4'-P energy: -34.194
bonds (distance) P-C4' energy: -35.109
flat angles C4'-P-C4' energy: -41.683
flat angles P-C4'-P energy: -26.645
tors. eta vs tors. theta energy: -40.552
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: 8
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -544.339138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.339138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.982051 (E_RNA)
where:
Base-Base interactions energy: -369.078
where: short stacking energy: -146.822
Base-Backbone interact. energy: -2.005
local terms energy: -173.898958
where:
bonds (distance) C4'-P energy: -36.283
bonds (distance) P-C4' energy: -31.954
flat angles C4'-P-C4' energy: -35.981
flat angles P-C4'-P energy: -24.784
tors. eta vs tors. theta energy: -44.897
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: 3, replica: 10
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -537.299495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.299495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.591342 (E_RNA)
where:
Base-Base interactions energy: -375.689
where: short stacking energy: -151.564
Base-Backbone interact. energy: -0.498
local terms energy: -161.404687
where:
bonds (distance) C4'-P energy: -31.081
bonds (distance) P-C4' energy: -32.299
flat angles C4'-P-C4' energy: -39.798
flat angles P-C4'-P energy: -14.346
tors. eta vs tors. theta energy: -43.880
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -512.757919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.757919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.209479 (E_RNA)
where:
Base-Base interactions energy: -351.850
where: short stacking energy: -139.032
Base-Backbone interact. energy: -0.119
local terms energy: -161.241149
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -31.593
flat angles C4'-P-C4' energy: -36.245
flat angles P-C4'-P energy: -24.069
tors. eta vs tors. theta energy: -41.120
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -513.931107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.931107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.421940 (E_RNA)
where:
Base-Base interactions energy: -355.628
where: short stacking energy: -137.757
Base-Backbone interact. energy: 1.077
local terms energy: -159.870347
where:
bonds (distance) C4'-P energy: -28.663
bonds (distance) P-C4' energy: -28.706
flat angles C4'-P-C4' energy: -35.595
flat angles P-C4'-P energy: -26.707
tors. eta vs tors. theta energy: -40.199
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: 1
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -491.486488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.486488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.094821 (E_RNA)
where:
Base-Base interactions energy: -339.955
where: short stacking energy: -141.955
Base-Backbone interact. energy: -0.713
local terms energy: -151.426734
where:
bonds (distance) C4'-P energy: -26.205
bonds (distance) P-C4' energy: -32.582
flat angles C4'-P-C4' energy: -35.337
flat angles P-C4'-P energy: -17.036
tors. eta vs tors. theta energy: -40.267
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: 7, replica: 5
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -461.223497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.223497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.691110 (E_RNA)
where:
Base-Base interactions energy: -319.258
where: short stacking energy: -125.395
Base-Backbone interact. energy: -0.362
local terms energy: -142.070579
where:
bonds (distance) C4'-P energy: -31.048
bonds (distance) P-C4' energy: -33.176
flat angles C4'-P-C4' energy: -37.553
flat angles P-C4'-P energy: -9.127
tors. eta vs tors. theta energy: -31.167
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: 8, replica: 2
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -463.195105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.195105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.639503 (E_RNA)
where:
Base-Base interactions energy: -323.752
where: short stacking energy: -131.203
Base-Backbone interact. energy: -0.488
local terms energy: -139.399739
where:
bonds (distance) C4'-P energy: -30.048
bonds (distance) P-C4' energy: -28.868
flat angles C4'-P-C4' energy: -33.080
flat angles P-C4'-P energy: -14.062
tors. eta vs tors. theta energy: -33.343
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: 9
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -445.417306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.417306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.920501 (E_RNA)
where:
Base-Base interactions energy: -322.674
where: short stacking energy: -120.869
Base-Backbone interact. energy: -0.518
local terms energy: -129.728795
where:
bonds (distance) C4'-P energy: -28.141
bonds (distance) P-C4' energy: -27.135
flat angles C4'-P-C4' energy: -27.237
flat angles P-C4'-P energy: -15.018
tors. eta vs tors. theta energy: -32.197
Dist. restrs. and SS energy: 7.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -426.224343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.224343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.170207 (E_RNA)
where:
Base-Base interactions energy: -314.033
where: short stacking energy: -117.551
Base-Backbone interact. energy: 7.331
local terms energy: -120.468257
where:
bonds (distance) C4'-P energy: -25.751
bonds (distance) P-C4' energy: -13.373
flat angles C4'-P-C4' energy: -30.913
flat angles P-C4'-P energy: -13.631
tors. eta vs tors. theta energy: -36.801
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -548.892833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.892833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.328449 (E_RNA)
where:
Base-Base interactions energy: -378.438
where: short stacking energy: -152.231
Base-Backbone interact. energy: -0.438
local terms energy: -170.452908
where:
bonds (distance) C4'-P energy: -30.351
bonds (distance) P-C4' energy: -27.648
flat angles C4'-P-C4' energy: -41.200
flat angles P-C4'-P energy: -29.497
tors. eta vs tors. theta energy: -41.757
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -551.188119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.188119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.840874 (E_RNA)
where:
Base-Base interactions energy: -388.234
where: short stacking energy: -156.154
Base-Backbone interact. energy: -1.884
local terms energy: -161.723416
where:
bonds (distance) C4'-P energy: -31.987
bonds (distance) P-C4' energy: -33.129
flat angles C4'-P-C4' energy: -36.400
flat angles P-C4'-P energy: -19.562
tors. eta vs tors. theta energy: -40.645
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: 3, replica: 8
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -529.832126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.832126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.260349 (E_RNA)
where:
Base-Base interactions energy: -364.699
where: short stacking energy: -146.664
Base-Backbone interact. energy: -0.213
local terms energy: -165.347965
where:
bonds (distance) C4'-P energy: -40.015
bonds (distance) P-C4' energy: -26.725
flat angles C4'-P-C4' energy: -32.893
flat angles P-C4'-P energy: -24.324
tors. eta vs tors. theta energy: -41.391
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: 3
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -525.972058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.972058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.363861 (E_RNA)
where:
Base-Base interactions energy: -366.097
where: short stacking energy: -146.591
Base-Backbone interact. energy: -1.141
local terms energy: -159.126174
where:
bonds (distance) C4'-P energy: -30.724
bonds (distance) P-C4' energy: -27.963
flat angles C4'-P-C4' energy: -34.324
flat angles P-C4'-P energy: -23.757
tors. eta vs tors. theta energy: -42.357
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: 4
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -509.241832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.241832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.578719 (E_RNA)
where:
Base-Base interactions energy: -349.096
where: short stacking energy: -141.481
Base-Backbone interact. energy: -0.361
local terms energy: -160.122052
where:
bonds (distance) C4'-P energy: -24.429
bonds (distance) P-C4' energy: -36.696
flat angles C4'-P-C4' energy: -35.884
flat angles P-C4'-P energy: -21.938
tors. eta vs tors. theta energy: -41.174
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -482.353318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.353318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.782356 (E_RNA)
where:
Base-Base interactions energy: -343.163
where: short stacking energy: -118.874
Base-Backbone interact. energy: -0.010
local terms energy: -139.609029
where:
bonds (distance) C4'-P energy: -20.673
bonds (distance) P-C4' energy: -25.883
flat angles C4'-P-C4' energy: -31.698
flat angles P-C4'-P energy: -22.084
tors. eta vs tors. theta energy: -39.272
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -494.573366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.573366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.711352 (E_RNA)
where:
Base-Base interactions energy: -338.926
where: short stacking energy: -142.888
Base-Backbone interact. energy: 0.474
local terms energy: -156.258695
where:
bonds (distance) C4'-P energy: -27.019
bonds (distance) P-C4' energy: -36.370
flat angles C4'-P-C4' energy: -31.842
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -38.346
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: 9
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -439.313850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.313850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.217582 (E_RNA)
where:
Base-Base interactions energy: -304.053
where: short stacking energy: -117.295
Base-Backbone interact. energy: -0.740
local terms energy: -135.424691
where:
bonds (distance) C4'-P energy: -28.071
bonds (distance) P-C4' energy: -29.524
flat angles C4'-P-C4' energy: -30.335
flat angles P-C4'-P energy: -22.285
tors. eta vs tors. theta energy: -25.210
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: 9, replica: 2
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -442.664165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.664165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.087001 (E_RNA)
where:
Base-Base interactions energy: -292.209
where: short stacking energy: -105.626
Base-Backbone interact. energy: -1.488
local terms energy: -149.390176
where:
bonds (distance) C4'-P energy: -29.488
bonds (distance) P-C4' energy: -34.794
flat angles C4'-P-C4' energy: -32.107
flat angles P-C4'-P energy: -16.193
tors. eta vs tors. theta energy: -36.808
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -407.992486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.992486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.420592 (E_RNA)
where:
Base-Base interactions energy: -272.666
where: short stacking energy: -103.111
Base-Backbone interact. energy: -0.524
local terms energy: -135.230435
where:
bonds (distance) C4'-P energy: -22.439
bonds (distance) P-C4' energy: -32.234
flat angles C4'-P-C4' energy: -31.605
flat angles P-C4'-P energy: -18.467
tors. eta vs tors. theta energy: -30.485
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -558.474991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.474991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.333647 (E_RNA)
where:
Base-Base interactions energy: -393.165
where: short stacking energy: -152.452
Base-Backbone interact. energy: -1.373
local terms energy: -164.796572
where:
bonds (distance) C4'-P energy: -34.745
bonds (distance) P-C4' energy: -30.999
flat angles C4'-P-C4' energy: -33.033
flat angles P-C4'-P energy: -23.626
tors. eta vs tors. theta energy: -42.393
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -539.316540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.316540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.728995 (E_RNA)
where:
Base-Base interactions energy: -368.587
where: short stacking energy: -152.870
Base-Backbone interact. energy: -0.427
local terms energy: -170.714913
where:
bonds (distance) C4'-P energy: -27.550
bonds (distance) P-C4' energy: -36.154
flat angles C4'-P-C4' energy: -35.725
flat angles P-C4'-P energy: -27.944
tors. eta vs tors. theta energy: -43.342
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -555.034369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.034369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.544881 (E_RNA)
where:
Base-Base interactions energy: -385.627
where: short stacking energy: -162.910
Base-Backbone interact. energy: -0.424
local terms energy: -169.493982
where:
bonds (distance) C4'-P energy: -28.859
bonds (distance) P-C4' energy: -34.571
flat angles C4'-P-C4' energy: -35.905
flat angles P-C4'-P energy: -25.285
tors. eta vs tors. theta energy: -44.874
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -518.120120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.120120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.331072 (E_RNA)
where:
Base-Base interactions energy: -357.652
where: short stacking energy: -140.452
Base-Backbone interact. energy: -2.268
local terms energy: -158.411259
where:
bonds (distance) C4'-P energy: -33.887
bonds (distance) P-C4' energy: -31.676
flat angles C4'-P-C4' energy: -33.260
flat angles P-C4'-P energy: -22.095
tors. eta vs tors. theta energy: -37.493
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: 5
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -487.082629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.082629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.939409 (E_RNA)
where:
Base-Base interactions energy: -334.354
where: short stacking energy: -128.868
Base-Backbone interact. energy: -0.015
local terms energy: -153.570428
where:
bonds (distance) C4'-P energy: -30.127
bonds (distance) P-C4' energy: -35.895
flat angles C4'-P-C4' energy: -28.825
flat angles P-C4'-P energy: -17.617
tors. eta vs tors. theta energy: -41.107
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -498.211459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.211459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.689239 (E_RNA)
where:
Base-Base interactions energy: -343.562
where: short stacking energy: -145.119
Base-Backbone interact. energy: -0.612
local terms energy: -154.515258
where:
bonds (distance) C4'-P energy: -32.441
bonds (distance) P-C4' energy: -24.471
flat angles C4'-P-C4' energy: -35.126
flat angles P-C4'-P energy: -19.740
tors. eta vs tors. theta energy: -42.737
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -464.516000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.516000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.734096 (E_RNA)
where:
Base-Base interactions energy: -326.097
where: short stacking energy: -129.316
Base-Backbone interact. energy: 1.233
local terms energy: -139.870078
where:
bonds (distance) C4'-P energy: -27.178
bonds (distance) P-C4' energy: -33.216
flat angles C4'-P-C4' energy: -31.619
flat angles P-C4'-P energy: -16.704
tors. eta vs tors. theta energy: -31.153
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: 1
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -460.042296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.042296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.278221 (E_RNA)
where:
Base-Base interactions energy: -304.417
where: short stacking energy: -123.155
Base-Backbone interact. energy: -0.350
local terms energy: -155.511463
where:
bonds (distance) C4'-P energy: -29.649
bonds (distance) P-C4' energy: -37.390
flat angles C4'-P-C4' energy: -32.615
flat angles P-C4'-P energy: -18.991
tors. eta vs tors. theta energy: -36.865
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: 2
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -452.487943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.487943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.844212 (E_RNA)
where:
Base-Base interactions energy: -321.461
where: short stacking energy: -118.043
Base-Backbone interact. energy: 0.587
local terms energy: -131.969596
where:
bonds (distance) C4'-P energy: -32.412
bonds (distance) P-C4' energy: -20.464
flat angles C4'-P-C4' energy: -28.686
flat angles P-C4'-P energy: -18.432
tors. eta vs tors. theta energy: -31.976
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: 7
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -427.217031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.217031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.540143 (E_RNA)
where:
Base-Base interactions energy: -292.375
where: short stacking energy: -113.880
Base-Backbone interact. energy: -0.172
local terms energy: -134.993392
where:
bonds (distance) C4'-P energy: -25.330
bonds (distance) P-C4' energy: -29.575
flat angles C4'-P-C4' energy: -36.062
flat angles P-C4'-P energy: -12.420
tors. eta vs tors. theta energy: -31.607
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: 1, replica: 10
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -560.000133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.000133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.393377 (E_RNA)
where:
Base-Base interactions energy: -386.332
where: short stacking energy: -148.468
Base-Backbone interact. energy: -1.049
local terms energy: -173.012645
where:
bonds (distance) C4'-P energy: -30.195
bonds (distance) P-C4' energy: -39.339
flat angles C4'-P-C4' energy: -36.972
flat angles P-C4'-P energy: -21.551
tors. eta vs tors. theta energy: -44.956
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: 2, replica: 3
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -562.396626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.396626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.715192 (E_RNA)
where:
Base-Base interactions energy: -388.890
where: short stacking energy: -158.210
Base-Backbone interact. energy: -0.583
local terms energy: -173.242125
where:
bonds (distance) C4'-P energy: -32.669
bonds (distance) P-C4' energy: -35.980
flat angles C4'-P-C4' energy: -38.500
flat angles P-C4'-P energy: -22.491
tors. eta vs tors. theta energy: -43.603
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: 6
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -517.986779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.986779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.713064 (E_RNA)
where:
Base-Base interactions energy: -356.891
where: short stacking energy: -146.080
Base-Backbone interact. energy: -0.598
local terms energy: -161.224197
where:
bonds (distance) C4'-P energy: -34.347
bonds (distance) P-C4' energy: -32.323
flat angles C4'-P-C4' energy: -35.730
flat angles P-C4'-P energy: -23.444
tors. eta vs tors. theta energy: -35.380
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -496.412388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.412388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.638532 (E_RNA)
where:
Base-Base interactions energy: -348.289
where: short stacking energy: -141.038
Base-Backbone interact. energy: 0.050
local terms energy: -148.398839
where:
bonds (distance) C4'-P energy: -28.497
bonds (distance) P-C4' energy: -31.555
flat angles C4'-P-C4' energy: -33.470
flat angles P-C4'-P energy: -21.030
tors. eta vs tors. theta energy: -33.846
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: 5, replica: 8
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -502.432065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.432065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.840042 (E_RNA)
where:
Base-Base interactions energy: -345.437
where: short stacking energy: -140.329
Base-Backbone interact. energy: -0.203
local terms energy: -157.199536
where:
bonds (distance) C4'-P energy: -35.751
bonds (distance) P-C4' energy: -33.389
flat angles C4'-P-C4' energy: -33.665
flat angles P-C4'-P energy: -23.328
tors. eta vs tors. theta energy: -31.067
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -486.146925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.146925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.537149 (E_RNA)
where:
Base-Base interactions energy: -331.428
where: short stacking energy: -137.168
Base-Backbone interact. energy: -1.367
local terms energy: -153.742784
where:
bonds (distance) C4'-P energy: -28.099
bonds (distance) P-C4' energy: -31.470
flat angles C4'-P-C4' energy: -38.822
flat angles P-C4'-P energy: -20.478
tors. eta vs tors. theta energy: -34.874
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: 4
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -485.123823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.123823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.453547 (E_RNA)
where:
Base-Base interactions energy: -337.518
where: short stacking energy: -132.935
Base-Backbone interact. energy: 2.055
local terms energy: -149.990111
where:
bonds (distance) C4'-P energy: -28.808
bonds (distance) P-C4' energy: -30.568
flat angles C4'-P-C4' energy: -33.569
flat angles P-C4'-P energy: -21.407
tors. eta vs tors. theta energy: -35.638
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: 1
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -450.965502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.965502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.287109 (E_RNA)
where:
Base-Base interactions energy: -314.767
where: short stacking energy: -122.582
Base-Backbone interact. energy: -0.174
local terms energy: -136.346517
where:
bonds (distance) C4'-P energy: -24.653
bonds (distance) P-C4' energy: -27.418
flat angles C4'-P-C4' energy: -35.789
flat angles P-C4'-P energy: -17.300
tors. eta vs tors. theta energy: -31.187
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -455.126204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.126204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.334459 (E_RNA)
where:
Base-Base interactions energy: -301.976
where: short stacking energy: -116.079
Base-Backbone interact. energy: -0.374
local terms energy: -152.984475
where:
bonds (distance) C4'-P energy: -27.983
bonds (distance) P-C4' energy: -34.721
flat angles C4'-P-C4' energy: -34.749
flat angles P-C4'-P energy: -25.887
tors. eta vs tors. theta energy: -29.644
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: 10, replica: 7
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -405.041832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.041832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.660513 (E_RNA)
where:
Base-Base interactions energy: -288.826
where: short stacking energy: -121.399
Base-Backbone interact. energy: -0.899
local terms energy: -115.934877
where:
bonds (distance) C4'-P energy: -21.836
bonds (distance) P-C4' energy: -23.719
flat angles C4'-P-C4' energy: -29.062
flat angles P-C4'-P energy: -13.553
tors. eta vs tors. theta energy: -27.765
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -563.856704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.856704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.981265 (E_RNA)
where:
Base-Base interactions energy: -396.835
where: short stacking energy: -164.195
Base-Backbone interact. energy: -0.382
local terms energy: -166.764465
where:
bonds (distance) C4'-P energy: -29.650
bonds (distance) P-C4' energy: -35.880
flat angles C4'-P-C4' energy: -35.744
flat angles P-C4'-P energy: -20.109
tors. eta vs tors. theta energy: -45.381
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -546.417796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.417796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.719220 (E_RNA)
where:
Base-Base interactions energy: -375.219
where: short stacking energy: -159.227
Base-Backbone interact. energy: -1.821
local terms energy: -169.678717
where:
bonds (distance) C4'-P energy: -28.518
bonds (distance) P-C4' energy: -33.459
flat angles C4'-P-C4' energy: -37.767
flat angles P-C4'-P energy: -24.556
tors. eta vs tors. theta energy: -45.379
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -506.572424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.572424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.316494 (E_RNA)
where:
Base-Base interactions energy: -340.962
where: short stacking energy: -145.486
Base-Backbone interact. energy: -0.605
local terms energy: -165.749976
where:
bonds (distance) C4'-P energy: -35.732
bonds (distance) P-C4' energy: -31.850
flat angles C4'-P-C4' energy: -34.814
flat angles P-C4'-P energy: -24.158
tors. eta vs tors. theta energy: -39.196
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: 4, replica: 6
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -500.826403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.826403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.206651 (E_RNA)
where:
Base-Base interactions energy: -341.739
where: short stacking energy: -135.022
Base-Backbone interact. energy: -0.716
local terms energy: -158.752178
where:
bonds (distance) C4'-P energy: -23.510
bonds (distance) P-C4' energy: -30.345
flat angles C4'-P-C4' energy: -39.337
flat angles P-C4'-P energy: -25.694
tors. eta vs tors. theta energy: -39.866
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: 9
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -484.933287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.933287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.976374 (E_RNA)
where:
Base-Base interactions energy: -339.683
where: short stacking energy: -136.620
Base-Backbone interact. energy: -2.141
local terms energy: -143.152543
where:
bonds (distance) C4'-P energy: -26.279
bonds (distance) P-C4' energy: -30.014
flat angles C4'-P-C4' energy: -34.778
flat angles P-C4'-P energy: -18.098
tors. eta vs tors. theta energy: -33.983
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -482.857521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.857521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.360093 (E_RNA)
where:
Base-Base interactions energy: -344.881
where: short stacking energy: -131.992
Base-Backbone interact. energy: 1.545
local terms energy: -140.024249
where:
bonds (distance) C4'-P energy: -27.994
bonds (distance) P-C4' energy: -22.547
flat angles C4'-P-C4' energy: -32.158
flat angles P-C4'-P energy: -21.700
tors. eta vs tors. theta energy: -35.625
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -467.463208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.463208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.051856 (E_RNA)
where:
Base-Base interactions energy: -332.576
where: short stacking energy: -131.267
Base-Backbone interact. energy: -1.172
local terms energy: -134.303704
where:
bonds (distance) C4'-P energy: -26.207
bonds (distance) P-C4' energy: -24.213
flat angles C4'-P-C4' energy: -33.943
flat angles P-C4'-P energy: -13.703
tors. eta vs tors. theta energy: -36.238
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: 268
Temperature: 1.250000
Total energy: -448.537256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.537256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.554343 (E_RNA)
where:
Base-Base interactions energy: -307.296
where: short stacking energy: -132.727
Base-Backbone interact. energy: 1.332
local terms energy: -143.590485
where:
bonds (distance) C4'-P energy: -22.086
bonds (distance) P-C4' energy: -25.851
flat angles C4'-P-C4' energy: -34.038
flat angles P-C4'-P energy: -23.785
tors. eta vs tors. theta energy: -37.831
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -432.104019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.104019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.599993 (E_RNA)
where:
Base-Base interactions energy: -298.124
where: short stacking energy: -110.234
Base-Backbone interact. energy: -0.195
local terms energy: -134.280985
where:
bonds (distance) C4'-P energy: -28.427
bonds (distance) P-C4' energy: -36.299
flat angles C4'-P-C4' energy: -22.323
flat angles P-C4'-P energy: -16.642
tors. eta vs tors. theta energy: -30.591
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -438.103759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.103759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.541847 (E_RNA)
where:
Base-Base interactions energy: -318.920
where: short stacking energy: -126.068
Base-Backbone interact. energy: -0.265
local terms energy: -119.356542
where:
bonds (distance) C4'-P energy: -21.771
bonds (distance) P-C4' energy: -24.453
flat angles C4'-P-C4' energy: -29.111
flat angles P-C4'-P energy: -13.206
tors. eta vs tors. theta energy: -30.816
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: 1, replica: 10
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -547.412466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.412466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.719393 (E_RNA)
where:
Base-Base interactions energy: -393.239
where: short stacking energy: -155.388
Base-Backbone interact. energy: -0.191
local terms energy: -154.289494
where:
bonds (distance) C4'-P energy: -20.411
bonds (distance) P-C4' energy: -35.549
flat angles C4'-P-C4' energy: -32.354
flat angles P-C4'-P energy: -25.360
tors. eta vs tors. theta energy: -40.615
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -539.158589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.158589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.569855 (E_RNA)
where:
Base-Base interactions energy: -373.803
where: short stacking energy: -152.886
Base-Backbone interact. energy: -0.575
local terms energy: -165.191915
where:
bonds (distance) C4'-P energy: -32.464
bonds (distance) P-C4' energy: -25.313
flat angles C4'-P-C4' energy: -35.127
flat angles P-C4'-P energy: -26.482
tors. eta vs tors. theta energy: -45.806
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: 269
Temperature: 1.000000
Total energy: -508.524771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.524771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.868145 (E_RNA)
where:
Base-Base interactions energy: -340.047
where: short stacking energy: -146.047
Base-Backbone interact. energy: -0.547
local terms energy: -168.273393
where:
bonds (distance) C4'-P energy: -29.589
bonds (distance) P-C4' energy: -35.133
flat angles C4'-P-C4' energy: -35.627
flat angles P-C4'-P energy: -27.533
tors. eta vs tors. theta energy: -40.390
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -506.094874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.094874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.543707 (E_RNA)
where:
Base-Base interactions energy: -339.722
where: short stacking energy: -144.667
Base-Backbone interact. energy: -1.014
local terms energy: -165.807173
where:
bonds (distance) C4'-P energy: -28.812
bonds (distance) P-C4' energy: -36.930
flat angles C4'-P-C4' energy: -37.557
flat angles P-C4'-P energy: -23.457
tors. eta vs tors. theta energy: -39.050
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: 5, replica: 6
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -496.954093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.954093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.470403 (E_RNA)
where:
Base-Base interactions energy: -347.803
where: short stacking energy: -134.095
Base-Backbone interact. energy: -0.300
local terms energy: -149.366910
where:
bonds (distance) C4'-P energy: -18.604
bonds (distance) P-C4' energy: -28.068
flat angles C4'-P-C4' energy: -39.107
flat angles P-C4'-P energy: -23.128
tors. eta vs tors. theta energy: -40.460
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: 4
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -495.262984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.262984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.817454 (E_RNA)
where:
Base-Base interactions energy: -342.540
where: short stacking energy: -139.296
Base-Backbone interact. energy: -0.212
local terms energy: -153.065382
where:
bonds (distance) C4'-P energy: -28.074
bonds (distance) P-C4' energy: -31.948
flat angles C4'-P-C4' energy: -30.900
flat angles P-C4'-P energy: -18.057
tors. eta vs tors. theta energy: -44.086
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -465.442991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.442991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.951065 (E_RNA)
where:
Base-Base interactions energy: -316.578
where: short stacking energy: -110.359
Base-Backbone interact. energy: -1.339
local terms energy: -148.034373
where:
bonds (distance) C4'-P energy: -30.093
bonds (distance) P-C4' energy: -30.290
flat angles C4'-P-C4' energy: -28.689
flat angles P-C4'-P energy: -26.884
tors. eta vs tors. theta energy: -32.077
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: 7
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -436.999335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.999335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.345882 (E_RNA)
where:
Base-Base interactions energy: -307.884
where: short stacking energy: -108.458
Base-Backbone interact. energy: -0.646
local terms energy: -128.816052
where:
bonds (distance) C4'-P energy: -17.310
bonds (distance) P-C4' energy: -30.938
flat angles C4'-P-C4' energy: -27.408
flat angles P-C4'-P energy: -24.973
tors. eta vs tors. theta energy: -28.187
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -451.768907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.768907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.065711 (E_RNA)
where:
Base-Base interactions energy: -301.931
where: short stacking energy: -118.583
Base-Backbone interact. energy: -0.853
local terms energy: -149.281213
where:
bonds (distance) C4'-P energy: -33.328
bonds (distance) P-C4' energy: -29.666
flat angles C4'-P-C4' energy: -33.459
flat angles P-C4'-P energy: -24.927
tors. eta vs tors. theta energy: -27.901
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -457.260983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.260983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.152008 (E_RNA)
where:
Base-Base interactions energy: -327.561
where: short stacking energy: -121.787
Base-Backbone interact. energy: -2.080
local terms energy: -128.511179
where:
bonds (distance) C4'-P energy: -21.909
bonds (distance) P-C4' energy: -22.083
flat angles C4'-P-C4' energy: -31.558
flat angles P-C4'-P energy: -17.387
tors. eta vs tors. theta energy: -35.574
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: 1, replica: 10
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -570.326553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.326553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.603889 (E_RNA)
where:
Base-Base interactions energy: -403.295
where: short stacking energy: -166.702
Base-Backbone interact. energy: 2.084
local terms energy: -169.393261
where:
bonds (distance) C4'-P energy: -27.601
bonds (distance) P-C4' energy: -38.432
flat angles C4'-P-C4' energy: -39.395
flat angles P-C4'-P energy: -21.783
tors. eta vs tors. theta energy: -42.183
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -535.931949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.931949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.415468 (E_RNA)
where:
Base-Base interactions energy: -364.484
where: short stacking energy: -148.997
Base-Backbone interact. energy: 0.295
local terms energy: -172.227021
where:
bonds (distance) C4'-P energy: -37.091
bonds (distance) P-C4' energy: -30.528
flat angles C4'-P-C4' energy: -36.731
flat angles P-C4'-P energy: -25.016
tors. eta vs tors. theta energy: -42.861
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -516.854197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.854197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.127348 (E_RNA)
where:
Base-Base interactions energy: -352.268
where: short stacking energy: -152.533
Base-Backbone interact. energy: 0.174
local terms energy: -165.032400
where:
bonds (distance) C4'-P energy: -37.749
bonds (distance) P-C4' energy: -32.363
flat angles C4'-P-C4' energy: -34.365
flat angles P-C4'-P energy: -22.357
tors. eta vs tors. theta energy: -38.197
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -501.511088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.511088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.738143 (E_RNA)
where:
Base-Base interactions energy: -353.446
where: short stacking energy: -142.003
Base-Backbone interact. energy: -0.561
local terms energy: -147.730981
where:
bonds (distance) C4'-P energy: -29.106
bonds (distance) P-C4' energy: -32.238
flat angles C4'-P-C4' energy: -31.981
flat angles P-C4'-P energy: -17.578
tors. eta vs tors. theta energy: -36.829
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: 4
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -490.602265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.602265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.806868 (E_RNA)
where:
Base-Base interactions energy: -345.480
where: short stacking energy: -136.799
Base-Backbone interact. energy: -0.743
local terms energy: -144.584202
where:
bonds (distance) C4'-P energy: -21.965
bonds (distance) P-C4' energy: -35.247
flat angles C4'-P-C4' energy: -28.719
flat angles P-C4'-P energy: -12.195
tors. eta vs tors. theta energy: -46.457
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: 6, replica: 6
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -477.709401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.709401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.205694 (E_RNA)
where:
Base-Base interactions energy: -326.529
where: short stacking energy: -137.008
Base-Backbone interact. energy: -0.994
local terms energy: -150.682413
where:
bonds (distance) C4'-P energy: -27.365
bonds (distance) P-C4' energy: -27.734
flat angles C4'-P-C4' energy: -32.361
flat angles P-C4'-P energy: -23.013
tors. eta vs tors. theta energy: -40.209
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -465.500795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.500795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.729780 (E_RNA)
where:
Base-Base interactions energy: -327.892
where: short stacking energy: -128.273
Base-Backbone interact. energy: 0.507
local terms energy: -138.344421
where:
bonds (distance) C4'-P energy: -28.098
bonds (distance) P-C4' energy: -29.019
flat angles C4'-P-C4' energy: -29.816
flat angles P-C4'-P energy: -19.905
tors. eta vs tors. theta energy: -31.506
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: 7
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -462.318412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.318412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.932644 (E_RNA)
where:
Base-Base interactions energy: -317.329
where: short stacking energy: -126.095
Base-Backbone interact. energy: -0.594
local terms energy: -145.009725
where:
bonds (distance) C4'-P energy: -29.180
bonds (distance) P-C4' energy: -33.567
flat angles C4'-P-C4' energy: -34.220
flat angles P-C4'-P energy: -10.438
tors. eta vs tors. theta energy: -37.605
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: 2
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -430.715060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.715060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.193223 (E_RNA)
where:
Base-Base interactions energy: -299.085
where: short stacking energy: -100.140
Base-Backbone interact. energy: -2.553
local terms energy: -129.555721
where:
bonds (distance) C4'-P energy: -26.802
bonds (distance) P-C4' energy: -28.099
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -18.789
tors. eta vs tors. theta energy: -24.631
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -458.587426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.587426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.928304 (E_RNA)
where:
Base-Base interactions energy: -316.212
where: short stacking energy: -130.159
Base-Backbone interact. energy: 0.642
local terms energy: -143.358249
where:
bonds (distance) C4'-P energy: -27.187
bonds (distance) P-C4' energy: -22.369
flat angles C4'-P-C4' energy: -32.417
flat angles P-C4'-P energy: -25.916
tors. eta vs tors. theta energy: -35.469
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: 1, replica: 10
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -553.827405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.827405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.619729 (E_RNA)
where:
Base-Base interactions energy: -395.715
where: short stacking energy: -157.957
Base-Backbone interact. energy: -0.971
local terms energy: -157.933712
where:
bonds (distance) C4'-P energy: -32.025
bonds (distance) P-C4' energy: -30.743
flat angles C4'-P-C4' energy: -35.674
flat angles P-C4'-P energy: -14.631
tors. eta vs tors. theta energy: -44.860
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: 9
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -527.694247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.694247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.143001 (E_RNA)
where:
Base-Base interactions energy: -366.515
where: short stacking energy: -150.923
Base-Backbone interact. energy: -0.548
local terms energy: -161.079637
where:
bonds (distance) C4'-P energy: -28.597
bonds (distance) P-C4' energy: -34.175
flat angles C4'-P-C4' energy: -35.930
flat angles P-C4'-P energy: -24.301
tors. eta vs tors. theta energy: -38.077
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: 3
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -522.873771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.873771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.206231 (E_RNA)
where:
Base-Base interactions energy: -362.304
where: short stacking energy: -140.230
Base-Backbone interact. energy: 0.054
local terms energy: -160.956474
where:
bonds (distance) C4'-P energy: -30.992
bonds (distance) P-C4' energy: -31.488
flat angles C4'-P-C4' energy: -35.698
flat angles P-C4'-P energy: -23.380
tors. eta vs tors. theta energy: -39.399
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: 4, replica: 4
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -497.341460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.341460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.657156 (E_RNA)
where:
Base-Base interactions energy: -343.133
where: short stacking energy: -140.325
Base-Backbone interact. energy: 1.304
local terms energy: -155.828941
where:
bonds (distance) C4'-P energy: -29.794
bonds (distance) P-C4' energy: -35.107
flat angles C4'-P-C4' energy: -34.872
flat angles P-C4'-P energy: -20.453
tors. eta vs tors. theta energy: -35.603
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: 5
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -486.333779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.333779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.142448 (E_RNA)
where:
Base-Base interactions energy: -341.218
where: short stacking energy: -127.663
Base-Backbone interact. energy: -1.888
local terms energy: -144.036698
where:
bonds (distance) C4'-P energy: -27.818
bonds (distance) P-C4' energy: -34.436
flat angles C4'-P-C4' energy: -32.087
flat angles P-C4'-P energy: -11.863
tors. eta vs tors. theta energy: -37.834
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -468.008265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.008265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.889396 (E_RNA)
where:
Base-Base interactions energy: -328.154
where: short stacking energy: -133.417
Base-Backbone interact. energy: -0.954
local terms energy: -139.781343
where:
bonds (distance) C4'-P energy: -29.194
bonds (distance) P-C4' energy: -25.914
flat angles C4'-P-C4' energy: -28.890
flat angles P-C4'-P energy: -23.786
tors. eta vs tors. theta energy: -31.997
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -473.135122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.135122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.158191 (E_RNA)
where:
Base-Base interactions energy: -328.154
where: short stacking energy: -122.748
Base-Backbone interact. energy: -0.007
local terms energy: -145.997453
where:
bonds (distance) C4'-P energy: -25.392
bonds (distance) P-C4' energy: -25.847
flat angles C4'-P-C4' energy: -36.964
flat angles P-C4'-P energy: -21.206
tors. eta vs tors. theta energy: -36.589
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: 8, replica: 2
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -489.370359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.370359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.851026 (E_RNA)
where:
Base-Base interactions energy: -341.588
where: short stacking energy: -134.454
Base-Backbone interact. energy: -1.162
local terms energy: -147.101100
where:
bonds (distance) C4'-P energy: -29.285
bonds (distance) P-C4' energy: -28.364
flat angles C4'-P-C4' energy: -31.984
flat angles P-C4'-P energy: -21.510
tors. eta vs tors. theta energy: -35.958
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -423.578744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.578744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.759646 (E_RNA)
where:
Base-Base interactions energy: -290.787
where: short stacking energy: -110.201
Base-Backbone interact. energy: 1.248
local terms energy: -134.220466
where:
bonds (distance) C4'-P energy: -26.346
bonds (distance) P-C4' energy: -26.034
flat angles C4'-P-C4' energy: -28.953
flat angles P-C4'-P energy: -20.052
tors. eta vs tors. theta energy: -32.835
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: 1
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -435.058385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.058385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.314366 (E_RNA)
where:
Base-Base interactions energy: -294.858
where: short stacking energy: -105.862
Base-Backbone interact. energy: 3.333
local terms energy: -143.789713
where:
bonds (distance) C4'-P energy: -23.822
bonds (distance) P-C4' energy: -36.864
flat angles C4'-P-C4' energy: -29.712
flat angles P-C4'-P energy: -22.288
tors. eta vs tors. theta energy: -31.104
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: 1, replica: 10
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -571.873176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.873176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.188248 (E_RNA)
where:
Base-Base interactions energy: -413.573
where: short stacking energy: -167.352
Base-Backbone interact. energy: 1.983
local terms energy: -160.598411
where:
bonds (distance) C4'-P energy: -29.930
bonds (distance) P-C4' energy: -28.135
flat angles C4'-P-C4' energy: -36.453
flat angles P-C4'-P energy: -21.208
tors. eta vs tors. theta energy: -44.872
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -533.679807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.679807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.929786 (E_RNA)
where:
Base-Base interactions energy: -363.779
where: short stacking energy: -141.452
Base-Backbone interact. energy: -0.871
local terms energy: -169.279421
where:
bonds (distance) C4'-P energy: -33.506
bonds (distance) P-C4' energy: -38.243
flat angles C4'-P-C4' energy: -33.577
flat angles P-C4'-P energy: -28.184
tors. eta vs tors. theta energy: -35.769
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: 3
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -528.272439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.272439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.498247 (E_RNA)
where:
Base-Base interactions energy: -363.988
where: short stacking energy: -164.344
Base-Backbone interact. energy: -1.987
local terms energy: -162.523408
where:
bonds (distance) C4'-P energy: -35.047
bonds (distance) P-C4' energy: -31.152
flat angles C4'-P-C4' energy: -35.213
flat angles P-C4'-P energy: -18.441
tors. eta vs tors. theta energy: -42.671
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: 272
Temperature: 1.050000
Total energy: -501.290518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.290518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.611138 (E_RNA)
where:
Base-Base interactions energy: -340.471
where: short stacking energy: -140.074
Base-Backbone interact. energy: -0.834
local terms energy: -160.306290
where:
bonds (distance) C4'-P energy: -31.826
bonds (distance) P-C4' energy: -26.544
flat angles C4'-P-C4' energy: -36.563
flat angles P-C4'-P energy: -26.189
tors. eta vs tors. theta energy: -39.184
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -499.112760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.112760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.335022 (E_RNA)
where:
Base-Base interactions energy: -344.044
where: short stacking energy: -141.778
Base-Backbone interact. energy: -1.072
local terms energy: -154.218916
where:
bonds (distance) C4'-P energy: -32.849
bonds (distance) P-C4' energy: -28.724
flat angles C4'-P-C4' energy: -35.555
flat angles P-C4'-P energy: -18.225
tors. eta vs tors. theta energy: -38.866
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -499.331813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.331813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.610441 (E_RNA)
where:
Base-Base interactions energy: -346.968
where: short stacking energy: -147.536
Base-Backbone interact. energy: 0.308
local terms energy: -152.950265
where:
bonds (distance) C4'-P energy: -23.524
bonds (distance) P-C4' energy: -33.271
flat angles C4'-P-C4' energy: -34.933
flat angles P-C4'-P energy: -19.176
tors. eta vs tors. theta energy: -42.046
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: 2
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -452.144137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.144137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.230922 (E_RNA)
where:
Base-Base interactions energy: -308.750
where: short stacking energy: -115.584
Base-Backbone interact. energy: -2.387
local terms energy: -141.093707
where:
bonds (distance) C4'-P energy: -29.199
bonds (distance) P-C4' energy: -26.767
flat angles C4'-P-C4' energy: -29.812
flat angles P-C4'-P energy: -20.015
tors. eta vs tors. theta energy: -35.300
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: 8, replica: 6
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -456.246973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.246973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.334175 (E_RNA)
where:
Base-Base interactions energy: -319.936
where: short stacking energy: -129.589
Base-Backbone interact. energy: 3.389
local terms energy: -141.787018
where:
bonds (distance) C4'-P energy: -33.383
bonds (distance) P-C4' energy: -31.786
flat angles C4'-P-C4' energy: -28.134
flat angles P-C4'-P energy: -10.634
tors. eta vs tors. theta energy: -37.850
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -441.576643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.576643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.964093 (E_RNA)
where:
Base-Base interactions energy: -300.750
where: short stacking energy: -113.274
Base-Backbone interact. energy: -0.119
local terms energy: -141.095382
where:
bonds (distance) C4'-P energy: -29.947
bonds (distance) P-C4' energy: -28.380
flat angles C4'-P-C4' energy: -34.048
flat angles P-C4'-P energy: -18.775
tors. eta vs tors. theta energy: -29.946
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: 10, replica: 7
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -403.515772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.515772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.039234 (E_RNA)
where:
Base-Base interactions energy: -279.143
where: short stacking energy: -101.476
Base-Backbone interact. energy: 0.967
local terms energy: -125.863054
where:
bonds (distance) C4'-P energy: -31.098
bonds (distance) P-C4' energy: -24.672
flat angles C4'-P-C4' energy: -31.380
flat angles P-C4'-P energy: -15.437
tors. eta vs tors. theta energy: -23.277
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: 1, replica: 10
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -562.389138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.389138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.735982 (E_RNA)
where:
Base-Base interactions energy: -387.353
where: short stacking energy: -160.743
Base-Backbone interact. energy: -0.243
local terms energy: -175.140195
where:
bonds (distance) C4'-P energy: -35.444
bonds (distance) P-C4' energy: -36.423
flat angles C4'-P-C4' energy: -33.909
flat angles P-C4'-P energy: -21.807
tors. eta vs tors. theta energy: -47.557
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -529.294778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.294778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.872801 (E_RNA)
where:
Base-Base interactions energy: -372.129
where: short stacking energy: -145.930
Base-Backbone interact. energy: 2.022
local terms energy: -159.765782
where:
bonds (distance) C4'-P energy: -25.711
bonds (distance) P-C4' energy: -34.914
flat angles C4'-P-C4' energy: -33.612
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -41.533
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: 3, replica: 9
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -521.059629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.059629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.712810 (E_RNA)
where:
Base-Base interactions energy: -358.648
where: short stacking energy: -146.664
Base-Backbone interact. energy: 0.797
local terms energy: -163.861949
where:
bonds (distance) C4'-P energy: -32.557
bonds (distance) P-C4' energy: -32.709
flat angles C4'-P-C4' energy: -33.613
flat angles P-C4'-P energy: -25.658
tors. eta vs tors. theta energy: -39.324
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: 4, replica: 4
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -509.344352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.344352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.762264 (E_RNA)
where:
Base-Base interactions energy: -353.437
where: short stacking energy: -152.037
Base-Backbone interact. energy: 0.107
local terms energy: -156.431821
where:
bonds (distance) C4'-P energy: -29.881
bonds (distance) P-C4' energy: -25.649
flat angles C4'-P-C4' energy: -39.191
flat angles P-C4'-P energy: -24.612
tors. eta vs tors. theta energy: -37.099
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: 5
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -484.424302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.424302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.390954 (E_RNA)
where:
Base-Base interactions energy: -342.632
where: short stacking energy: -134.585
Base-Backbone interact. energy: 0.709
local terms energy: -143.467885
where:
bonds (distance) C4'-P energy: -23.924
bonds (distance) P-C4' energy: -32.881
flat angles C4'-P-C4' energy: -33.247
flat angles P-C4'-P energy: -19.385
tors. eta vs tors. theta energy: -34.031
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -490.090888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.090888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.623606 (E_RNA)
where:
Base-Base interactions energy: -346.826
where: short stacking energy: -143.495
Base-Backbone interact. energy: -0.464
local terms energy: -143.333513
where:
bonds (distance) C4'-P energy: -30.564
bonds (distance) P-C4' energy: -26.386
flat angles C4'-P-C4' energy: -29.866
flat angles P-C4'-P energy: -10.652
tors. eta vs tors. theta energy: -45.866
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -450.733310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.733310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.162677 (E_RNA)
where:
Base-Base interactions energy: -314.896
where: short stacking energy: -123.810
Base-Backbone interact. energy: -0.525
local terms energy: -135.741407
where:
bonds (distance) C4'-P energy: -24.820
bonds (distance) P-C4' energy: -26.013
flat angles C4'-P-C4' energy: -31.808
flat angles P-C4'-P energy: -21.218
tors. eta vs tors. theta energy: -31.883
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -475.024735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.024735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.283251 (E_RNA)
where:
Base-Base interactions energy: -331.365
where: short stacking energy: -126.964
Base-Backbone interact. energy: 0.128
local terms energy: -144.046497
where:
bonds (distance) C4'-P energy: -35.372
bonds (distance) P-C4' energy: -34.652
flat angles C4'-P-C4' energy: -19.121
flat angles P-C4'-P energy: -18.727
tors. eta vs tors. theta energy: -36.175
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: 1
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -460.960851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.960851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.440177 (E_RNA)
where:
Base-Base interactions energy: -322.158
where: short stacking energy: -124.877
Base-Backbone interact. energy: -1.597
local terms energy: -137.685212
where:
bonds (distance) C4'-P energy: -29.222
bonds (distance) P-C4' energy: -28.868
flat angles C4'-P-C4' energy: -30.820
flat angles P-C4'-P energy: -11.491
tors. eta vs tors. theta energy: -37.285
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: 10, replica: 7
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -409.282709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.282709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.553486 (E_RNA)
where:
Base-Base interactions energy: -271.333
where: short stacking energy: -95.658
Base-Backbone interact. energy: 0.764
local terms energy: -138.985002
where:
bonds (distance) C4'-P energy: -36.568
bonds (distance) P-C4' energy: -33.104
flat angles C4'-P-C4' energy: -29.447
flat angles P-C4'-P energy: -20.393
tors. eta vs tors. theta energy: -19.474
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -545.692192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.692192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.812520 (E_RNA)
where:
Base-Base interactions energy: -377.854
where: short stacking energy: -150.302
Base-Backbone interact. energy: -1.854
local terms energy: -166.104425
where:
bonds (distance) C4'-P energy: -30.232
bonds (distance) P-C4' energy: -31.785
flat angles C4'-P-C4' energy: -35.295
flat angles P-C4'-P energy: -23.087
tors. eta vs tors. theta energy: -45.705
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: 10
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -552.754365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.754365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.353835 (E_RNA)
where:
Base-Base interactions energy: -384.030
where: short stacking energy: -144.338
Base-Backbone interact. energy: -0.646
local terms energy: -168.677955
where:
bonds (distance) C4'-P energy: -31.278
bonds (distance) P-C4' energy: -35.290
flat angles C4'-P-C4' energy: -34.271
flat angles P-C4'-P energy: -22.671
tors. eta vs tors. theta energy: -45.168
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -527.752230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.752230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.108495 (E_RNA)
where:
Base-Base interactions energy: -361.591
where: short stacking energy: -148.547
Base-Backbone interact. energy: -0.814
local terms energy: -165.702968
where:
bonds (distance) C4'-P energy: -29.545
bonds (distance) P-C4' energy: -34.211
flat angles C4'-P-C4' energy: -38.267
flat angles P-C4'-P energy: -20.924
tors. eta vs tors. theta energy: -42.756
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -527.233963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.233963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.672226 (E_RNA)
where:
Base-Base interactions energy: -374.083
where: short stacking energy: -145.517
Base-Backbone interact. energy: -0.694
local terms energy: -152.896008
where:
bonds (distance) C4'-P energy: -28.815
bonds (distance) P-C4' energy: -27.725
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -25.427
tors. eta vs tors. theta energy: -38.255
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: 8
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -490.439177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.439177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.048567 (E_RNA)
where:
Base-Base interactions energy: -329.255
where: short stacking energy: -128.207
Base-Backbone interact. energy: -0.519
local terms energy: -161.274465
where:
bonds (distance) C4'-P energy: -27.996
bonds (distance) P-C4' energy: -32.490
flat angles C4'-P-C4' energy: -41.179
flat angles P-C4'-P energy: -21.683
tors. eta vs tors. theta energy: -37.926
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -476.099769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.099769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.948042 (E_RNA)
where:
Base-Base interactions energy: -334.644
where: short stacking energy: -139.950
Base-Backbone interact. energy: -0.628
local terms energy: -141.675715
where:
bonds (distance) C4'-P energy: -28.451
bonds (distance) P-C4' energy: -17.819
flat angles C4'-P-C4' energy: -36.644
flat angles P-C4'-P energy: -21.610
tors. eta vs tors. theta energy: -37.152
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -471.524926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.524926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.762558 (E_RNA)
where:
Base-Base interactions energy: -337.524
where: short stacking energy: -118.516
Base-Backbone interact. energy: -1.040
local terms energy: -135.198746
where:
bonds (distance) C4'-P energy: -31.482
bonds (distance) P-C4' energy: -23.068
flat angles C4'-P-C4' energy: -28.766
flat angles P-C4'-P energy: -15.738
tors. eta vs tors. theta energy: -36.144
Dist. restrs. and SS energy: 2.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -411.424540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.424540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.990442 (E_RNA)
where:
Base-Base interactions energy: -290.898
where: short stacking energy: -118.128
Base-Backbone interact. energy: 0.170
local terms energy: -123.262386
where:
bonds (distance) C4'-P energy: -26.757
bonds (distance) P-C4' energy: -26.212
flat angles C4'-P-C4' energy: -23.231
flat angles P-C4'-P energy: -18.369
tors. eta vs tors. theta energy: -28.693
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: 9, replica: 7
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -407.813123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.813123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.356692 (E_RNA)
where:
Base-Base interactions energy: -280.115
where: short stacking energy: -93.466
Base-Backbone interact. energy: -0.526
local terms energy: -127.714924
where:
bonds (distance) C4'-P energy: -29.496
bonds (distance) P-C4' energy: -34.757
flat angles C4'-P-C4' energy: -19.588
flat angles P-C4'-P energy: -18.367
tors. eta vs tors. theta energy: -25.507
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: 1
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -419.886755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.886755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.641992 (E_RNA)
where:
Base-Base interactions energy: -290.136
where: short stacking energy: -107.656
Base-Backbone interact. energy: -0.799
local terms energy: -129.707379
where:
bonds (distance) C4'-P energy: -20.307
bonds (distance) P-C4' energy: -31.432
flat angles C4'-P-C4' energy: -35.497
flat angles P-C4'-P energy: -15.766
tors. eta vs tors. theta energy: -26.706
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -548.011128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.011128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.142715 (E_RNA)
where:
Base-Base interactions energy: -383.869
where: short stacking energy: -151.661
Base-Backbone interact. energy: -1.561
local terms energy: -162.713562
where:
bonds (distance) C4'-P energy: -29.396
bonds (distance) P-C4' energy: -32.287
flat angles C4'-P-C4' energy: -37.270
flat angles P-C4'-P energy: -19.123
tors. eta vs tors. theta energy: -44.637
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: 2, replica: 10
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -543.480057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.480057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.823635 (E_RNA)
where:
Base-Base interactions energy: -375.924
where: short stacking energy: -146.840
Base-Backbone interact. energy: -0.728
local terms energy: -167.171560
where:
bonds (distance) C4'-P energy: -34.898
bonds (distance) P-C4' energy: -38.435
flat angles C4'-P-C4' energy: -33.140
flat angles P-C4'-P energy: -17.823
tors. eta vs tors. theta energy: -42.875
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: 4
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -518.880583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.880583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.403800 (E_RNA)
where:
Base-Base interactions energy: -357.992
where: short stacking energy: -139.552
Base-Backbone interact. energy: -1.317
local terms energy: -160.095130
where:
bonds (distance) C4'-P energy: -37.207
bonds (distance) P-C4' energy: -32.567
flat angles C4'-P-C4' energy: -33.263
flat angles P-C4'-P energy: -17.633
tors. eta vs tors. theta energy: -39.426
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: 9
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -515.360011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.360011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.234086 (E_RNA)
where:
Base-Base interactions energy: -349.700
where: short stacking energy: -133.220
Base-Backbone interact. energy: -0.703
local terms energy: -165.830844
where:
bonds (distance) C4'-P energy: -36.368
bonds (distance) P-C4' energy: -31.426
flat angles C4'-P-C4' energy: -35.465
flat angles P-C4'-P energy: -24.335
tors. eta vs tors. theta energy: -38.237
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -499.699173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.699173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.101526 (E_RNA)
where:
Base-Base interactions energy: -342.576
where: short stacking energy: -125.588
Base-Backbone interact. energy: -0.742
local terms energy: -156.783041
where:
bonds (distance) C4'-P energy: -27.079
bonds (distance) P-C4' energy: -30.381
flat angles C4'-P-C4' energy: -38.832
flat angles P-C4'-P energy: -24.128
tors. eta vs tors. theta energy: -36.362
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: 6
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -477.034865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.034865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.169770 (E_RNA)
where:
Base-Base interactions energy: -326.245
where: short stacking energy: -132.392
Base-Backbone interact. energy: 0.220
local terms energy: -152.144464
where:
bonds (distance) C4'-P energy: -35.481
bonds (distance) P-C4' energy: -29.132
flat angles C4'-P-C4' energy: -35.829
flat angles P-C4'-P energy: -21.787
tors. eta vs tors. theta energy: -29.916
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -482.759298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.759298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.778399 (E_RNA)
where:
Base-Base interactions energy: -317.942
where: short stacking energy: -127.878
Base-Backbone interact. energy: -0.761
local terms energy: -165.075140
where:
bonds (distance) C4'-P energy: -33.601
bonds (distance) P-C4' energy: -37.946
flat angles C4'-P-C4' energy: -29.929
flat angles P-C4'-P energy: -21.281
tors. eta vs tors. theta energy: -42.317
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -446.541239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.541239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.652285 (E_RNA)
where:
Base-Base interactions energy: -309.587
where: short stacking energy: -121.832
Base-Backbone interact. energy: -0.795
local terms energy: -136.269988
where:
bonds (distance) C4'-P energy: -33.416
bonds (distance) P-C4' energy: -26.005
flat angles C4'-P-C4' energy: -27.048
flat angles P-C4'-P energy: -19.158
tors. eta vs tors. theta energy: -30.643
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: 9, replica: 7
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -429.376700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.376700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.068605 (E_RNA)
where:
Base-Base interactions energy: -309.984
where: short stacking energy: -111.637
Base-Backbone interact. energy: -1.676
local terms energy: -119.408576
where:
bonds (distance) C4'-P energy: -21.269
bonds (distance) P-C4' energy: -30.771
flat angles C4'-P-C4' energy: -28.950
flat angles P-C4'-P energy: -9.265
tors. eta vs tors. theta energy: -29.153
Dist. restrs. and SS energy: 1.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -435.543665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.543665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.036833 (E_RNA)
where:
Base-Base interactions energy: -299.702
where: short stacking energy: -119.046
Base-Backbone interact. energy: -1.531
local terms energy: -135.803269
where:
bonds (distance) C4'-P energy: -33.345
bonds (distance) P-C4' energy: -28.503
flat angles C4'-P-C4' energy: -28.295
flat angles P-C4'-P energy: -16.249
tors. eta vs tors. theta energy: -29.412
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -550.912510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.912510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.164632 (E_RNA)
where:
Base-Base interactions energy: -380.230
where: short stacking energy: -160.424
Base-Backbone interact. energy: -0.554
local terms energy: -170.381080
where:
bonds (distance) C4'-P energy: -32.220
bonds (distance) P-C4' energy: -29.369
flat angles C4'-P-C4' energy: -38.089
flat angles P-C4'-P energy: -25.687
tors. eta vs tors. theta energy: -45.016
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: 2, replica: 3
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -531.617451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.617451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.779896 (E_RNA)
where:
Base-Base interactions energy: -377.008
where: short stacking energy: -150.008
Base-Backbone interact. energy: -0.892
local terms energy: -153.879996
where:
bonds (distance) C4'-P energy: -31.089
bonds (distance) P-C4' energy: -30.907
flat angles C4'-P-C4' energy: -31.097
flat angles P-C4'-P energy: -16.440
tors. eta vs tors. theta energy: -44.347
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: 3, replica: 4
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -512.264943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.264943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.466329 (E_RNA)
where:
Base-Base interactions energy: -357.746
where: short stacking energy: -141.447
Base-Backbone interact. energy: 0.057
local terms energy: -154.776834
where:
bonds (distance) C4'-P energy: -30.999
bonds (distance) P-C4' energy: -32.528
flat angles C4'-P-C4' energy: -34.502
flat angles P-C4'-P energy: -20.413
tors. eta vs tors. theta energy: -36.335
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: 9
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -516.375983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.375983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.213983 (E_RNA)
where:
Base-Base interactions energy: -361.202
where: short stacking energy: -138.494
Base-Backbone interact. energy: -0.860
local terms energy: -155.152217
where:
bonds (distance) C4'-P energy: -29.692
bonds (distance) P-C4' energy: -31.943
flat angles C4'-P-C4' energy: -33.780
flat angles P-C4'-P energy: -13.963
tors. eta vs tors. theta energy: -45.774
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: 6
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -490.167773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.167773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.567670 (E_RNA)
where:
Base-Base interactions energy: -336.890
where: short stacking energy: -131.030
Base-Backbone interact. energy: -0.846
local terms energy: -152.831667
where:
bonds (distance) C4'-P energy: -27.968
bonds (distance) P-C4' energy: -34.905
flat angles C4'-P-C4' energy: -32.183
flat angles P-C4'-P energy: -21.968
tors. eta vs tors. theta energy: -35.807
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -483.030330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.030330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.415010 (E_RNA)
where:
Base-Base interactions energy: -328.856
where: short stacking energy: -138.089
Base-Backbone interact. energy: -0.168
local terms energy: -154.391078
where:
bonds (distance) C4'-P energy: -28.250
bonds (distance) P-C4' energy: -29.497
flat angles C4'-P-C4' energy: -36.624
flat angles P-C4'-P energy: -21.105
tors. eta vs tors. theta energy: -38.914
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -475.117896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.117896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.205116 (E_RNA)
where:
Base-Base interactions energy: -319.270
where: short stacking energy: -124.739
Base-Backbone interact. energy: -1.043
local terms energy: -155.892879
where:
bonds (distance) C4'-P energy: -34.359
bonds (distance) P-C4' energy: -30.480
flat angles C4'-P-C4' energy: -31.627
flat angles P-C4'-P energy: -19.832
tors. eta vs tors. theta energy: -39.595
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: 8, replica: 2
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -424.266822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.266822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.979405 (E_RNA)
where:
Base-Base interactions energy: -295.207
where: short stacking energy: -112.824
Base-Backbone interact. energy: 0.509
local terms energy: -130.280752
where:
bonds (distance) C4'-P energy: -28.963
bonds (distance) P-C4' energy: -27.291
flat angles C4'-P-C4' energy: -26.986
flat angles P-C4'-P energy: -20.873
tors. eta vs tors. theta energy: -26.168
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -470.558117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.558117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.780852 (E_RNA)
where:
Base-Base interactions energy: -316.511
where: short stacking energy: -131.350
Base-Backbone interact. energy: -0.840
local terms energy: -153.429619
where:
bonds (distance) C4'-P energy: -33.320
bonds (distance) P-C4' energy: -30.485
flat angles C4'-P-C4' energy: -30.875
flat angles P-C4'-P energy: -22.666
tors. eta vs tors. theta energy: -36.083
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: 10, replica: 7
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -430.604118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.604118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.442523 (E_RNA)
where:
Base-Base interactions energy: -310.310
where: short stacking energy: -128.201
Base-Backbone interact. energy: 0.415
local terms energy: -121.548159
where:
bonds (distance) C4'-P energy: -21.222
bonds (distance) P-C4' energy: -28.959
flat angles C4'-P-C4' energy: -23.146
flat angles P-C4'-P energy: -14.437
tors. eta vs tors. theta energy: -33.784
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -539.602711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.602711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.003513 (E_RNA)
where:
Base-Base interactions energy: -372.919
where: short stacking energy: -158.425
Base-Backbone interact. energy: -0.054
local terms energy: -167.030598
where:
bonds (distance) C4'-P energy: -33.553
bonds (distance) P-C4' energy: -36.213
flat angles C4'-P-C4' energy: -33.401
flat angles P-C4'-P energy: -22.556
tors. eta vs tors. theta energy: -41.308
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -536.296246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.296246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.662516 (E_RNA)
where:
Base-Base interactions energy: -362.826
where: short stacking energy: -141.242
Base-Backbone interact. energy: -0.348
local terms energy: -173.488653
where:
bonds (distance) C4'-P energy: -32.398
bonds (distance) P-C4' energy: -35.911
flat angles C4'-P-C4' energy: -38.029
flat angles P-C4'-P energy: -23.844
tors. eta vs tors. theta energy: -43.306
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -509.647885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.647885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.078650 (E_RNA)
where:
Base-Base interactions energy: -352.276
where: short stacking energy: -145.523
Base-Backbone interact. energy: -0.515
local terms energy: -157.287159
where:
bonds (distance) C4'-P energy: -28.781
bonds (distance) P-C4' energy: -30.268
flat angles C4'-P-C4' energy: -36.541
flat angles P-C4'-P energy: -23.789
tors. eta vs tors. theta energy: -37.908
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -516.614372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.614372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.362917 (E_RNA)
where:
Base-Base interactions energy: -365.636
where: short stacking energy: -156.072
Base-Backbone interact. energy: -0.506
local terms energy: -151.220899
where:
bonds (distance) C4'-P energy: -23.890
bonds (distance) P-C4' energy: -34.263
flat angles C4'-P-C4' energy: -30.116
flat angles P-C4'-P energy: -17.655
tors. eta vs tors. theta energy: -45.297
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: 5, replica: 6
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -496.129533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.129533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.401958 (E_RNA)
where:
Base-Base interactions energy: -330.441
where: short stacking energy: -130.551
Base-Backbone interact. energy: -0.287
local terms energy: -165.673127
where:
bonds (distance) C4'-P energy: -32.278
bonds (distance) P-C4' energy: -38.145
flat angles C4'-P-C4' energy: -32.786
flat angles P-C4'-P energy: -25.174
tors. eta vs tors. theta energy: -37.290
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: 6, replica: 5
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -480.914724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.914724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.800797 (E_RNA)
where:
Base-Base interactions energy: -325.773
where: short stacking energy: -133.182
Base-Backbone interact. energy: -0.746
local terms energy: -155.281608
where:
bonds (distance) C4'-P energy: -33.729
bonds (distance) P-C4' energy: -31.851
flat angles C4'-P-C4' energy: -33.030
flat angles P-C4'-P energy: -20.625
tors. eta vs tors. theta energy: -36.047
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -476.908566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.908566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.063893 (E_RNA)
where:
Base-Base interactions energy: -347.407
where: short stacking energy: -143.838
Base-Backbone interact. energy: 1.252
local terms energy: -130.909354
where:
bonds (distance) C4'-P energy: -26.299
bonds (distance) P-C4' energy: -28.036
flat angles C4'-P-C4' energy: -32.737
flat angles P-C4'-P energy: -7.109
tors. eta vs tors. theta energy: -36.729
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: 8, replica: 1
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -470.959742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.959742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.114845 (E_RNA)
where:
Base-Base interactions energy: -321.949
where: short stacking energy: -129.376
Base-Backbone interact. energy: -0.474
local terms energy: -148.692020
where:
bonds (distance) C4'-P energy: -28.063
bonds (distance) P-C4' energy: -37.518
flat angles C4'-P-C4' energy: -32.141
flat angles P-C4'-P energy: -16.394
tors. eta vs tors. theta energy: -34.575
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: 2
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -414.890503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.890503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.122590 (E_RNA)
where:
Base-Base interactions energy: -295.069
where: short stacking energy: -110.204
Base-Backbone interact. energy: -0.395
local terms energy: -119.658119
where:
bonds (distance) C4'-P energy: -27.588
bonds (distance) P-C4' energy: -32.462
flat angles C4'-P-C4' energy: -20.633
flat angles P-C4'-P energy: -14.365
tors. eta vs tors. theta energy: -24.609
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: 7
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -438.804804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.804804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.394628 (E_RNA)
where:
Base-Base interactions energy: -319.768
where: short stacking energy: -126.989
Base-Backbone interact. energy: -0.326
local terms energy: -119.299696
where:
bonds (distance) C4'-P energy: -21.779
bonds (distance) P-C4' energy: -30.465
flat angles C4'-P-C4' energy: -22.843
flat angles P-C4'-P energy: -16.237
tors. eta vs tors. theta energy: -27.976
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: 1, replica: 3
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -560.448585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.448585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.272213 (E_RNA)
where:
Base-Base interactions energy: -386.504
where: short stacking energy: -162.581
Base-Backbone interact. energy: -0.596
local terms energy: -174.172636
where:
bonds (distance) C4'-P energy: -34.738
bonds (distance) P-C4' energy: -31.625
flat angles C4'-P-C4' energy: -34.799
flat angles P-C4'-P energy: -23.641
tors. eta vs tors. theta energy: -49.370
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: 10
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -541.247246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.247246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.746135 (E_RNA)
where:
Base-Base interactions energy: -372.577
where: short stacking energy: -152.813
Base-Backbone interact. energy: -0.847
local terms energy: -168.322680
where:
bonds (distance) C4'-P energy: -34.214
bonds (distance) P-C4' energy: -31.090
flat angles C4'-P-C4' energy: -36.689
flat angles P-C4'-P energy: -17.749
tors. eta vs tors. theta energy: -48.582
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -543.842241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.842241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.043378 (E_RNA)
where:
Base-Base interactions energy: -376.078
where: short stacking energy: -155.094
Base-Backbone interact. energy: 0.183
local terms energy: -168.148486
where:
bonds (distance) C4'-P energy: -34.216
bonds (distance) P-C4' energy: -36.337
flat angles C4'-P-C4' energy: -39.157
flat angles P-C4'-P energy: -16.346
tors. eta vs tors. theta energy: -42.092
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: 4
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -511.443691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.443691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.964297 (E_RNA)
where:
Base-Base interactions energy: -371.347
where: short stacking energy: -143.445
Base-Backbone interact. energy: -1.443
local terms energy: -139.174006
where:
bonds (distance) C4'-P energy: -21.546
bonds (distance) P-C4' energy: -29.144
flat angles C4'-P-C4' energy: -31.217
flat angles P-C4'-P energy: -18.970
tors. eta vs tors. theta energy: -38.296
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: 5
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -510.310109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.310109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.934621 (E_RNA)
where:
Base-Base interactions energy: -346.057
where: short stacking energy: -147.565
Base-Backbone interact. energy: -0.567
local terms energy: -164.310804
where:
bonds (distance) C4'-P energy: -32.127
bonds (distance) P-C4' energy: -30.878
flat angles C4'-P-C4' energy: -33.714
flat angles P-C4'-P energy: -23.087
tors. eta vs tors. theta energy: -44.505
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: 6, replica: 6
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -472.377998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.377998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.286899 (E_RNA)
where:
Base-Base interactions energy: -317.046
where: short stacking energy: -139.311
Base-Backbone interact. energy: -1.638
local terms energy: -154.602772
where:
bonds (distance) C4'-P energy: -30.874
bonds (distance) P-C4' energy: -30.304
flat angles C4'-P-C4' energy: -32.032
flat angles P-C4'-P energy: -20.377
tors. eta vs tors. theta energy: -41.017
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -488.466365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.466365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.785507 (E_RNA)
where:
Base-Base interactions energy: -342.223
where: short stacking energy: -144.590
Base-Backbone interact. energy: -0.250
local terms energy: -146.312700
where:
bonds (distance) C4'-P energy: -30.641
bonds (distance) P-C4' energy: -21.312
flat angles C4'-P-C4' energy: -29.489
flat angles P-C4'-P energy: -24.411
tors. eta vs tors. theta energy: -40.460
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -457.549169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.549169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.815475 (E_RNA)
where:
Base-Base interactions energy: -313.144
where: short stacking energy: -112.633
Base-Backbone interact. energy: -0.592
local terms energy: -144.079483
where:
bonds (distance) C4'-P energy: -27.641
bonds (distance) P-C4' energy: -32.182
flat angles C4'-P-C4' energy: -29.112
flat angles P-C4'-P energy: -18.136
tors. eta vs tors. theta energy: -37.008
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: 9, replica: 7
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -443.688689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.688689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.466902 (E_RNA)
where:
Base-Base interactions energy: -304.214
where: short stacking energy: -125.498
Base-Backbone interact. energy: -0.197
local terms energy: -140.055655
where:
bonds (distance) C4'-P energy: -23.699
bonds (distance) P-C4' energy: -29.654
flat angles C4'-P-C4' energy: -33.470
flat angles P-C4'-P energy: -20.877
tors. eta vs tors. theta energy: -32.356
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: 10, replica: 2
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -409.977829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.977829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.541200 (E_RNA)
where:
Base-Base interactions energy: -278.819
where: short stacking energy: -104.632
Base-Backbone interact. energy: 1.402
local terms energy: -133.123805
where:
bonds (distance) C4'-P energy: -28.294
bonds (distance) P-C4' energy: -29.956
flat angles C4'-P-C4' energy: -30.414
flat angles P-C4'-P energy: -19.593
tors. eta vs tors. theta energy: -24.868
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -549.495021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.495021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.808705 (E_RNA)
where:
Base-Base interactions energy: -374.142
where: short stacking energy: -154.871
Base-Backbone interact. energy: -1.540
local terms energy: -174.127250
where:
bonds (distance) C4'-P energy: -32.260
bonds (distance) P-C4' energy: -36.284
flat angles C4'-P-C4' energy: -37.598
flat angles P-C4'-P energy: -23.266
tors. eta vs tors. theta energy: -44.719
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: 279
Temperature: 0.950000
Total energy: -542.134778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.134778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.691633 (E_RNA)
where:
Base-Base interactions energy: -367.523
where: short stacking energy: -149.285
Base-Backbone interact. energy: -0.307
local terms energy: -174.861618
where:
bonds (distance) C4'-P energy: -36.013
bonds (distance) P-C4' energy: -35.281
flat angles C4'-P-C4' energy: -38.326
flat angles P-C4'-P energy: -19.002
tors. eta vs tors. theta energy: -46.239
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -530.459916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.459916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.198769 (E_RNA)
where:
Base-Base interactions energy: -367.040
where: short stacking energy: -151.254
Base-Backbone interact. energy: -0.557
local terms energy: -163.601771
where:
bonds (distance) C4'-P energy: -30.908
bonds (distance) P-C4' energy: -26.084
flat angles C4'-P-C4' energy: -38.096
flat angles P-C4'-P energy: -24.929
tors. eta vs tors. theta energy: -43.585
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -509.510907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.510907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.654440 (E_RNA)
where:
Base-Base interactions energy: -349.621
where: short stacking energy: -144.669
Base-Backbone interact. energy: -0.839
local terms energy: -160.194762
where:
bonds (distance) C4'-P energy: -31.592
bonds (distance) P-C4' energy: -30.091
flat angles C4'-P-C4' energy: -37.776
flat angles P-C4'-P energy: -24.420
tors. eta vs tors. theta energy: -36.315
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: 4
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -496.739495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.739495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.337206 (E_RNA)
where:
Base-Base interactions energy: -348.320
where: short stacking energy: -145.746
Base-Backbone interact. energy: -0.303
local terms energy: -148.714498
where:
bonds (distance) C4'-P energy: -30.840
bonds (distance) P-C4' energy: -29.020
flat angles C4'-P-C4' energy: -33.217
flat angles P-C4'-P energy: -19.812
tors. eta vs tors. theta energy: -35.826
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: 6, replica: 8
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -491.461803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.461803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.081834 (E_RNA)
where:
Base-Base interactions energy: -344.805
where: short stacking energy: -139.703
Base-Backbone interact. energy: -0.365
local terms energy: -146.911987
where:
bonds (distance) C4'-P energy: -29.993
bonds (distance) P-C4' energy: -28.856
flat angles C4'-P-C4' energy: -31.254
flat angles P-C4'-P energy: -16.828
tors. eta vs tors. theta energy: -39.981
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: 7, replica: 6
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -459.116494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.116494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.625929 (E_RNA)
where:
Base-Base interactions energy: -310.737
where: short stacking energy: -108.873
Base-Backbone interact. energy: -0.941
local terms energy: -148.947586
where:
bonds (distance) C4'-P energy: -29.465
bonds (distance) P-C4' energy: -28.871
flat angles C4'-P-C4' energy: -35.055
flat angles P-C4'-P energy: -20.186
tors. eta vs tors. theta energy: -35.371
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: 8, replica: 7
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -457.241789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.241789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.774359 (E_RNA)
where:
Base-Base interactions energy: -320.453
where: short stacking energy: -119.930
Base-Backbone interact. energy: 5.043
local terms energy: -142.364028
where:
bonds (distance) C4'-P energy: -27.260
bonds (distance) P-C4' energy: -29.901
flat angles C4'-P-C4' energy: -33.463
flat angles P-C4'-P energy: -21.657
tors. eta vs tors. theta energy: -30.083
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: 1
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -436.203491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.203491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.099096 (E_RNA)
where:
Base-Base interactions energy: -296.087
where: short stacking energy: -121.811
Base-Backbone interact. energy: -1.103
local terms energy: -141.908716
where:
bonds (distance) C4'-P energy: -28.133
bonds (distance) P-C4' energy: -29.480
flat angles C4'-P-C4' energy: -28.839
flat angles P-C4'-P energy: -20.960
tors. eta vs tors. theta energy: -34.497
Dist. restrs. and SS energy: 2.896 (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: 2
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -395.929541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.929541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.383559 (E_RNA)
where:
Base-Base interactions energy: -271.566
where: short stacking energy: -107.611
Base-Backbone interact. energy: 1.348
local terms energy: -126.165875
where:
bonds (distance) C4'-P energy: -20.784
bonds (distance) P-C4' energy: -32.987
flat angles C4'-P-C4' energy: -23.357
flat angles P-C4'-P energy: -20.450
tors. eta vs tors. theta energy: -28.589
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -553.695997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.695997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.370284 (E_RNA)
where:
Base-Base interactions energy: -393.226
where: short stacking energy: -154.408
Base-Backbone interact. energy: -0.853
local terms energy: -160.291138
where:
bonds (distance) C4'-P energy: -33.347
bonds (distance) P-C4' energy: -34.213
flat angles C4'-P-C4' energy: -32.081
flat angles P-C4'-P energy: -18.375
tors. eta vs tors. theta energy: -42.276
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: 280
Temperature: 0.950000
Total energy: -541.140494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.140494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.942735 (E_RNA)
where:
Base-Base interactions energy: -372.620
where: short stacking energy: -153.496
Base-Backbone interact. energy: -0.485
local terms energy: -168.837282
where:
bonds (distance) C4'-P energy: -23.761
bonds (distance) P-C4' energy: -38.500
flat angles C4'-P-C4' energy: -37.171
flat angles P-C4'-P energy: -23.572
tors. eta vs tors. theta energy: -45.832
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: 5
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -517.651590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.651590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.253124 (E_RNA)
where:
Base-Base interactions energy: -347.421
where: short stacking energy: -148.200
Base-Backbone interact. energy: 0.045
local terms energy: -170.876297
where:
bonds (distance) C4'-P energy: -35.305
bonds (distance) P-C4' energy: -27.161
flat angles C4'-P-C4' energy: -36.455
flat angles P-C4'-P energy: -26.101
tors. eta vs tors. theta energy: -45.854
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: 4, replica: 10
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -511.333882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.333882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.952080 (E_RNA)
where:
Base-Base interactions energy: -351.238
where: short stacking energy: -136.569
Base-Backbone interact. energy: -0.332
local terms energy: -160.381879
where:
bonds (distance) C4'-P energy: -31.225
bonds (distance) P-C4' energy: -35.125
flat angles C4'-P-C4' energy: -36.025
flat angles P-C4'-P energy: -17.156
tors. eta vs tors. theta energy: -40.851
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -514.472362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.472362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.730726 (E_RNA)
where:
Base-Base interactions energy: -357.061
where: short stacking energy: -140.565
Base-Backbone interact. energy: -0.779
local terms energy: -156.890682
where:
bonds (distance) C4'-P energy: -35.277
bonds (distance) P-C4' energy: -34.421
flat angles C4'-P-C4' energy: -31.256
flat angles P-C4'-P energy: -14.367
tors. eta vs tors. theta energy: -41.570
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -504.539978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.539978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.840641 (E_RNA)
where:
Base-Base interactions energy: -351.954
where: short stacking energy: -146.941
Base-Backbone interact. energy: -1.429
local terms energy: -151.458241
where:
bonds (distance) C4'-P energy: -20.341
bonds (distance) P-C4' energy: -26.425
flat angles C4'-P-C4' energy: -36.875
flat angles P-C4'-P energy: -26.975
tors. eta vs tors. theta energy: -40.841
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: 7
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -454.623506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.623506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.722148 (E_RNA)
where:
Base-Base interactions energy: -306.893
where: short stacking energy: -129.956
Base-Backbone interact. energy: -0.370
local terms energy: -148.459616
where:
bonds (distance) C4'-P energy: -30.464
bonds (distance) P-C4' energy: -22.390
flat angles C4'-P-C4' energy: -35.780
flat angles P-C4'-P energy: -22.979
tors. eta vs tors. theta energy: -36.847
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: 8, replica: 6
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -458.686749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.686749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.121412 (E_RNA)
where:
Base-Base interactions energy: -306.715
where: short stacking energy: -116.355
Base-Backbone interact. energy: -0.673
local terms energy: -151.733461
where:
bonds (distance) C4'-P energy: -31.395
bonds (distance) P-C4' energy: -28.504
flat angles C4'-P-C4' energy: -34.718
flat angles P-C4'-P energy: -23.134
tors. eta vs tors. theta energy: -33.982
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: 1
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -459.268939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.268939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.673450 (E_RNA)
where:
Base-Base interactions energy: -320.754
where: short stacking energy: -128.803
Base-Backbone interact. energy: -0.284
local terms energy: -138.636166
where:
bonds (distance) C4'-P energy: -25.703
bonds (distance) P-C4' energy: -28.452
flat angles C4'-P-C4' energy: -20.841
flat angles P-C4'-P energy: -25.476
tors. eta vs tors. theta energy: -38.164
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -422.915317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.915317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.149934 (E_RNA)
where:
Base-Base interactions energy: -295.311
where: short stacking energy: -112.204
Base-Backbone interact. energy: -0.619
local terms energy: -127.220070
where:
bonds (distance) C4'-P energy: -28.336
bonds (distance) P-C4' energy: -28.468
flat angles C4'-P-C4' energy: -27.658
flat angles P-C4'-P energy: -13.155
tors. eta vs tors. theta energy: -29.603
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: 1, replica: 9
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -544.351112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.351112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.083170 (E_RNA)
where:
Base-Base interactions energy: -379.867
where: short stacking energy: -151.793
Base-Backbone interact. energy: -1.049
local terms energy: -164.167045
where:
bonds (distance) C4'-P energy: -30.626
bonds (distance) P-C4' energy: -34.819
flat angles C4'-P-C4' energy: -34.674
flat angles P-C4'-P energy: -21.686
tors. eta vs tors. theta energy: -42.361
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: 2, replica: 3
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -537.153591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.153591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.407633 (E_RNA)
where:
Base-Base interactions energy: -362.994
where: short stacking energy: -154.214
Base-Backbone interact. energy: -0.245
local terms energy: -174.168995
where:
bonds (distance) C4'-P energy: -34.455
bonds (distance) P-C4' energy: -31.911
flat angles C4'-P-C4' energy: -35.198
flat angles P-C4'-P energy: -25.971
tors. eta vs tors. theta energy: -46.634
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: 5
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -519.121790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.121790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.684540 (E_RNA)
where:
Base-Base interactions energy: -353.169
where: short stacking energy: -142.366
Base-Backbone interact. energy: -1.152
local terms energy: -165.363495
where:
bonds (distance) C4'-P energy: -30.974
bonds (distance) P-C4' energy: -32.723
flat angles C4'-P-C4' energy: -35.497
flat angles P-C4'-P energy: -19.115
tors. eta vs tors. theta energy: -47.054
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: 8
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -513.429312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.429312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.910758 (E_RNA)
where:
Base-Base interactions energy: -349.880
where: short stacking energy: -138.798
Base-Backbone interact. energy: -0.670
local terms energy: -163.360568
where:
bonds (distance) C4'-P energy: -29.206
bonds (distance) P-C4' energy: -37.427
flat angles C4'-P-C4' energy: -36.567
flat angles P-C4'-P energy: -22.706
tors. eta vs tors. theta energy: -37.454
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: 10
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -505.984130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.984130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.727395 (E_RNA)
where:
Base-Base interactions energy: -354.884
where: short stacking energy: -142.511
Base-Backbone interact. energy: 0.214
local terms energy: -152.057469
where:
bonds (distance) C4'-P energy: -22.658
bonds (distance) P-C4' energy: -31.263
flat angles C4'-P-C4' energy: -35.548
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -41.957
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: 6, replica: 4
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -513.581429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.581429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.892302 (E_RNA)
where:
Base-Base interactions energy: -362.120
where: short stacking energy: -153.941
Base-Backbone interact. energy: 0.953
local terms energy: -152.725393
where:
bonds (distance) C4'-P energy: -29.249
bonds (distance) P-C4' energy: -32.056
flat angles C4'-P-C4' energy: -33.217
flat angles P-C4'-P energy: -17.399
tors. eta vs tors. theta energy: -40.805
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -458.729898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.729898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.403569 (E_RNA)
where:
Base-Base interactions energy: -315.741
where: short stacking energy: -120.393
Base-Backbone interact. energy: -0.774
local terms energy: -142.888811
where:
bonds (distance) C4'-P energy: -25.156
bonds (distance) P-C4' energy: -27.660
flat angles C4'-P-C4' energy: -36.071
flat angles P-C4'-P energy: -18.868
tors. eta vs tors. theta energy: -35.134
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: 281
Temperature: 1.250000
Total energy: -458.522214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.522214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.582816 (E_RNA)
where:
Base-Base interactions energy: -317.364
where: short stacking energy: -126.751
Base-Backbone interact. energy: -1.485
local terms energy: -140.733339
where:
bonds (distance) C4'-P energy: -28.593
bonds (distance) P-C4' energy: -28.100
flat angles C4'-P-C4' energy: -26.828
flat angles P-C4'-P energy: -21.961
tors. eta vs tors. theta energy: -35.252
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -462.577157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.577157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.230405 (E_RNA)
where:
Base-Base interactions energy: -332.555
where: short stacking energy: -128.512
Base-Backbone interact. energy: -0.322
local terms energy: -130.352488
where:
bonds (distance) C4'-P energy: -23.587
bonds (distance) P-C4' energy: -28.545
flat angles C4'-P-C4' energy: -26.962
flat angles P-C4'-P energy: -19.314
tors. eta vs tors. theta energy: -31.945
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -433.185917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.185917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.511041 (E_RNA)
where:
Base-Base interactions energy: -303.875
where: short stacking energy: -114.381
Base-Backbone interact. energy: -0.104
local terms energy: -129.531890
where:
bonds (distance) C4'-P energy: -30.952
bonds (distance) P-C4' energy: -19.715
flat angles C4'-P-C4' energy: -31.834
flat angles P-C4'-P energy: -17.568
tors. eta vs tors. theta energy: -29.462
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: 1, replica: 9
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -546.297209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.297209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.665590 (E_RNA)
where:
Base-Base interactions energy: -386.085
where: short stacking energy: -152.188
Base-Backbone interact. energy: 0.620
local terms energy: -161.200359
where:
bonds (distance) C4'-P energy: -33.829
bonds (distance) P-C4' energy: -29.472
flat angles C4'-P-C4' energy: -36.101
flat angles P-C4'-P energy: -19.752
tors. eta vs tors. theta energy: -42.046
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: 3
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -539.316241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.316241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.587637 (E_RNA)
where:
Base-Base interactions energy: -380.574
where: short stacking energy: -155.380
Base-Backbone interact. energy: -0.488
local terms energy: -158.525831
where:
bonds (distance) C4'-P energy: -33.054
bonds (distance) P-C4' energy: -29.812
flat angles C4'-P-C4' energy: -31.133
flat angles P-C4'-P energy: -19.097
tors. eta vs tors. theta energy: -45.429
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -528.013639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.013639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.229379 (E_RNA)
where:
Base-Base interactions energy: -359.255
where: short stacking energy: -143.107
Base-Backbone interact. energy: 1.135
local terms energy: -170.109651
where:
bonds (distance) C4'-P energy: -30.957
bonds (distance) P-C4' energy: -39.437
flat angles C4'-P-C4' energy: -35.281
flat angles P-C4'-P energy: -26.842
tors. eta vs tors. theta energy: -37.593
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: 5
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -518.173545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.173545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.162677 (E_RNA)
where:
Base-Base interactions energy: -350.883
where: short stacking energy: -149.528
Base-Backbone interact. energy: -1.100
local terms energy: -167.179860
where:
bonds (distance) C4'-P energy: -29.811
bonds (distance) P-C4' energy: -35.088
flat angles C4'-P-C4' energy: -39.268
flat angles P-C4'-P energy: -20.945
tors. eta vs tors. theta energy: -42.068
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -506.715878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.715878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.789694 (E_RNA)
where:
Base-Base interactions energy: -357.992
where: short stacking energy: -150.557
Base-Backbone interact. energy: -0.150
local terms energy: -148.647343
where:
bonds (distance) C4'-P energy: -22.238
bonds (distance) P-C4' energy: -30.314
flat angles C4'-P-C4' energy: -30.867
flat angles P-C4'-P energy: -27.865
tors. eta vs tors. theta energy: -37.363
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: 282
Temperature: 1.150000
Total energy: -485.131373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.131373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.950312 (E_RNA)
where:
Base-Base interactions energy: -334.461
where: short stacking energy: -139.335
Base-Backbone interact. energy: -0.867
local terms energy: -150.621547
where:
bonds (distance) C4'-P energy: -30.612
bonds (distance) P-C4' energy: -32.873
flat angles C4'-P-C4' energy: -28.971
flat angles P-C4'-P energy: -16.023
tors. eta vs tors. theta energy: -42.142
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -463.477456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.477456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.655730 (E_RNA)
where:
Base-Base interactions energy: -319.968
where: short stacking energy: -113.139
Base-Backbone interact. energy: -1.257
local terms energy: -142.430542
where:
bonds (distance) C4'-P energy: -29.030
bonds (distance) P-C4' energy: -26.778
flat angles C4'-P-C4' energy: -33.660
flat angles P-C4'-P energy: -20.759
tors. eta vs tors. theta energy: -32.203
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: 1
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -475.614486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.614486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.972760 (E_RNA)
where:
Base-Base interactions energy: -333.654
where: short stacking energy: -135.090
Base-Backbone interact. energy: 1.414
local terms energy: -143.732341
where:
bonds (distance) C4'-P energy: -26.717
bonds (distance) P-C4' energy: -28.809
flat angles C4'-P-C4' energy: -37.976
flat angles P-C4'-P energy: -12.519
tors. eta vs tors. theta energy: -37.712
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: 9, replica: 6
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -465.451919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.451919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.129230 (E_RNA)
where:
Base-Base interactions energy: -335.842
where: short stacking energy: -128.926
Base-Backbone interact. energy: 1.407
local terms energy: -131.694432
where:
bonds (distance) C4'-P energy: -22.287
bonds (distance) P-C4' energy: -29.687
flat angles C4'-P-C4' energy: -28.861
flat angles P-C4'-P energy: -12.683
tors. eta vs tors. theta energy: -38.176
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: 2
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -432.465726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.465726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.198987 (E_RNA)
where:
Base-Base interactions energy: -300.294
where: short stacking energy: -110.897
Base-Backbone interact. energy: 0.339
local terms energy: -135.244086
where:
bonds (distance) C4'-P energy: -20.891
bonds (distance) P-C4' energy: -32.376
flat angles C4'-P-C4' energy: -30.174
flat angles P-C4'-P energy: -22.796
tors. eta vs tors. theta energy: -29.006
Dist. restrs. and SS energy: 2.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -555.437545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.437545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.660410 (E_RNA)
where:
Base-Base interactions energy: -396.010
where: short stacking energy: -161.947
Base-Backbone interact. energy: -1.369
local terms energy: -158.281114
where:
bonds (distance) C4'-P energy: -32.976
bonds (distance) P-C4' energy: -36.526
flat angles C4'-P-C4' energy: -33.360
flat angles P-C4'-P energy: -15.336
tors. eta vs tors. theta energy: -40.083
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -554.106485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.106485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.364282 (E_RNA)
where:
Base-Base interactions energy: -385.909
where: short stacking energy: -167.418
Base-Backbone interact. energy: -0.956
local terms energy: -167.498843
where:
bonds (distance) C4'-P energy: -36.132
bonds (distance) P-C4' energy: -30.352
flat angles C4'-P-C4' energy: -33.441
flat angles P-C4'-P energy: -21.291
tors. eta vs tors. theta energy: -46.282
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -534.646302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.646302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.088851 (E_RNA)
where:
Base-Base interactions energy: -361.629
where: short stacking energy: -145.806
Base-Backbone interact. energy: -2.699
local terms energy: -170.760982
where:
bonds (distance) C4'-P energy: -32.132
bonds (distance) P-C4' energy: -35.197
flat angles C4'-P-C4' energy: -37.666
flat angles P-C4'-P energy: -20.440
tors. eta vs tors. theta energy: -45.326
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -510.656234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.656234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.186295 (E_RNA)
where:
Base-Base interactions energy: -356.241
where: short stacking energy: -145.048
Base-Backbone interact. energy: -1.054
local terms energy: -153.891493
where:
bonds (distance) C4'-P energy: -24.259
bonds (distance) P-C4' energy: -35.782
flat angles C4'-P-C4' energy: -29.974
flat angles P-C4'-P energy: -19.429
tors. eta vs tors. theta energy: -44.447
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: 5, replica: 5
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -494.527157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.527157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.863811 (E_RNA)
where:
Base-Base interactions energy: -346.509
where: short stacking energy: -140.950
Base-Backbone interact. energy: -0.017
local terms energy: -148.338049
where:
bonds (distance) C4'-P energy: -33.462
bonds (distance) P-C4' energy: -24.953
flat angles C4'-P-C4' energy: -28.702
flat angles P-C4'-P energy: -21.126
tors. eta vs tors. theta energy: -40.095
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -504.355657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.355657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.671631 (E_RNA)
where:
Base-Base interactions energy: -356.769
where: short stacking energy: -143.537
Base-Backbone interact. energy: -0.890
local terms energy: -147.012873
where:
bonds (distance) C4'-P energy: -26.540
bonds (distance) P-C4' energy: -32.780
flat angles C4'-P-C4' energy: -34.535
flat angles P-C4'-P energy: -9.732
tors. eta vs tors. theta energy: -43.425
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: 7
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -443.031898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.031898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.350319 (E_RNA)
where:
Base-Base interactions energy: -307.307
where: short stacking energy: -119.396
Base-Backbone interact. energy: -0.587
local terms energy: -135.455892
where:
bonds (distance) C4'-P energy: -28.580
bonds (distance) P-C4' energy: -32.205
flat angles C4'-P-C4' energy: -29.955
flat angles P-C4'-P energy: -18.528
tors. eta vs tors. theta energy: -26.188
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: 8, replica: 1
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -472.246486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.246486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.646665 (E_RNA)
where:
Base-Base interactions energy: -323.041
where: short stacking energy: -125.011
Base-Backbone interact. energy: -0.634
local terms energy: -148.971178
where:
bonds (distance) C4'-P energy: -29.686
bonds (distance) P-C4' energy: -25.035
flat angles C4'-P-C4' energy: -35.913
flat angles P-C4'-P energy: -19.975
tors. eta vs tors. theta energy: -38.362
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: 6
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -469.205603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.205603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.629142 (E_RNA)
where:
Base-Base interactions energy: -332.525
where: short stacking energy: -128.040
Base-Backbone interact. energy: 0.755
local terms energy: -140.858732
where:
bonds (distance) C4'-P energy: -22.858
bonds (distance) P-C4' energy: -28.696
flat angles C4'-P-C4' energy: -30.622
flat angles P-C4'-P energy: -21.248
tors. eta vs tors. theta energy: -37.435
Dist. restrs. and SS energy: 3.424 (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: 2
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -421.824152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.824152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.004929 (E_RNA)
where:
Base-Base interactions energy: -287.464
where: short stacking energy: -107.264
Base-Backbone interact. energy: -2.018
local terms energy: -135.523011
where:
bonds (distance) C4'-P energy: -30.042
bonds (distance) P-C4' energy: -22.769
flat angles C4'-P-C4' energy: -30.859
flat angles P-C4'-P energy: -16.807
tors. eta vs tors. theta energy: -35.046
Dist. restrs. and SS energy: 3.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -556.127794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.127794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.293608 (E_RNA)
where:
Base-Base interactions energy: -389.341
where: short stacking energy: -155.030
Base-Backbone interact. energy: -0.411
local terms energy: -166.542010
where:
bonds (distance) C4'-P energy: -32.795
bonds (distance) P-C4' energy: -33.269
flat angles C4'-P-C4' energy: -37.178
flat angles P-C4'-P energy: -21.021
tors. eta vs tors. theta energy: -42.279
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: 284
Temperature: 0.950000
Total energy: -545.042640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.042640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.275144 (E_RNA)
where:
Base-Base interactions energy: -368.423
where: short stacking energy: -146.777
Base-Backbone interact. energy: -1.040
local terms energy: -175.812280
where:
bonds (distance) C4'-P energy: -37.058
bonds (distance) P-C4' energy: -35.280
flat angles C4'-P-C4' energy: -39.261
flat angles P-C4'-P energy: -22.043
tors. eta vs tors. theta energy: -42.170
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: 284
Temperature: 1.000000
Total energy: -540.625609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.625609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.793859 (E_RNA)
where:
Base-Base interactions energy: -365.081
where: short stacking energy: -145.218
Base-Backbone interact. energy: -1.469
local terms energy: -174.243615
where:
bonds (distance) C4'-P energy: -37.460
bonds (distance) P-C4' energy: -36.527
flat angles C4'-P-C4' energy: -33.542
flat angles P-C4'-P energy: -26.358
tors. eta vs tors. theta energy: -40.357
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: 4, replica: 3
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -521.998818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.998818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.423460 (E_RNA)
where:
Base-Base interactions energy: -361.700
where: short stacking energy: -153.265
Base-Backbone interact. energy: -2.996
local terms energy: -157.727292
where:
bonds (distance) C4'-P energy: -23.395
bonds (distance) P-C4' energy: -30.783
flat angles C4'-P-C4' energy: -36.777
flat angles P-C4'-P energy: -21.468
tors. eta vs tors. theta energy: -45.304
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -518.199364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.199364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.371987 (E_RNA)
where:
Base-Base interactions energy: -356.355
where: short stacking energy: -146.182
Base-Backbone interact. energy: 0.163
local terms energy: -164.180234
where:
bonds (distance) C4'-P energy: -28.099
bonds (distance) P-C4' energy: -33.526
flat angles C4'-P-C4' energy: -32.254
flat angles P-C4'-P energy: -27.859
tors. eta vs tors. theta energy: -42.443
Dist. restrs. and SS energy: 2.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -475.038470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.038470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.703009 (E_RNA)
where:
Base-Base interactions energy: -332.234
where: short stacking energy: -133.010
Base-Backbone interact. energy: 0.403
local terms energy: -143.872434
where:
bonds (distance) C4'-P energy: -21.138
bonds (distance) P-C4' energy: -34.783
flat angles C4'-P-C4' energy: -30.065
flat angles P-C4'-P energy: -20.038
tors. eta vs tors. theta energy: -37.848
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: 7, replica: 1
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -467.541724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.541724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.951815 (E_RNA)
where:
Base-Base interactions energy: -317.710
where: short stacking energy: -124.585
Base-Backbone interact. energy: -0.494
local terms energy: -149.747354
where:
bonds (distance) C4'-P energy: -30.820
bonds (distance) P-C4' energy: -23.729
flat angles C4'-P-C4' energy: -36.703
flat angles P-C4'-P energy: -20.882
tors. eta vs tors. theta energy: -37.614
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: 7
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -436.575135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.575135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.444877 (E_RNA)
where:
Base-Base interactions energy: -295.213
where: short stacking energy: -121.008
Base-Backbone interact. energy: 1.952
local terms energy: -144.183631
where:
bonds (distance) C4'-P energy: -33.310
bonds (distance) P-C4' energy: -24.881
flat angles C4'-P-C4' energy: -29.300
flat angles P-C4'-P energy: -26.341
tors. eta vs tors. theta energy: -30.351
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -449.747707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.747707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.120451 (E_RNA)
where:
Base-Base interactions energy: -313.408
where: short stacking energy: -114.926
Base-Backbone interact. energy: -0.540
local terms energy: -136.172289
where:
bonds (distance) C4'-P energy: -28.762
bonds (distance) P-C4' energy: -27.709
flat angles C4'-P-C4' energy: -25.940
flat angles P-C4'-P energy: -17.970
tors. eta vs tors. theta energy: -35.791
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: 10, replica: 2
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -410.986185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.986185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.374933 (E_RNA)
where:
Base-Base interactions energy: -291.060
where: short stacking energy: -102.344
Base-Backbone interact. energy: -0.778
local terms energy: -126.536998
where:
bonds (distance) C4'-P energy: -30.486
bonds (distance) P-C4' energy: -36.658
flat angles C4'-P-C4' energy: -23.295
flat angles P-C4'-P energy: -13.503
tors. eta vs tors. theta energy: -22.595
Dist. restrs. and SS energy: 7.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -552.631649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.631649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.838587 (E_RNA)
where:
Base-Base interactions energy: -380.441
where: short stacking energy: -150.340
Base-Backbone interact. energy: -1.146
local terms energy: -171.251588
where:
bonds (distance) C4'-P energy: -33.092
bonds (distance) P-C4' energy: -32.340
flat angles C4'-P-C4' energy: -38.174
flat angles P-C4'-P energy: -23.601
tors. eta vs tors. theta energy: -44.044
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: 2, replica: 9
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -547.320288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.320288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.562179 (E_RNA)
where:
Base-Base interactions energy: -373.737
where: short stacking energy: -159.980
Base-Backbone interact. energy: 1.565
local terms energy: -175.389832
where:
bonds (distance) C4'-P energy: -36.232
bonds (distance) P-C4' energy: -37.288
flat angles C4'-P-C4' energy: -35.884
flat angles P-C4'-P energy: -24.859
tors. eta vs tors. theta energy: -41.127
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -522.689367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.689367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.119987 (E_RNA)
where:
Base-Base interactions energy: -360.822
where: short stacking energy: -154.593
Base-Backbone interact. energy: -1.349
local terms energy: -160.948901
where:
bonds (distance) C4'-P energy: -29.146
bonds (distance) P-C4' energy: -34.101
flat angles C4'-P-C4' energy: -35.961
flat angles P-C4'-P energy: -16.694
tors. eta vs tors. theta energy: -45.048
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -528.679679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.679679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.118041 (E_RNA)
where:
Base-Base interactions energy: -371.773
where: short stacking energy: -154.894
Base-Backbone interact. energy: 3.567
local terms energy: -160.911791
where:
bonds (distance) C4'-P energy: -25.940
bonds (distance) P-C4' energy: -32.808
flat angles C4'-P-C4' energy: -35.657
flat angles P-C4'-P energy: -20.081
tors. eta vs tors. theta energy: -46.426
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -496.871368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.871368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.439596 (E_RNA)
where:
Base-Base interactions energy: -330.865
where: short stacking energy: -130.676
Base-Backbone interact. energy: -0.676
local terms energy: -165.899003
where:
bonds (distance) C4'-P energy: -27.713
bonds (distance) P-C4' energy: -34.697
flat angles C4'-P-C4' energy: -36.324
flat angles P-C4'-P energy: -23.985
tors. eta vs tors. theta energy: -43.180
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -476.848058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.848058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.490308 (E_RNA)
where:
Base-Base interactions energy: -331.256
where: short stacking energy: -140.501
Base-Backbone interact. energy: -0.095
local terms energy: -146.138991
where:
bonds (distance) C4'-P energy: -26.234
bonds (distance) P-C4' energy: -27.372
flat angles C4'-P-C4' energy: -28.464
flat angles P-C4'-P energy: -20.334
tors. eta vs tors. theta energy: -43.734
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: 5
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -468.131643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.131643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.727062 (E_RNA)
where:
Base-Base interactions energy: -326.925
where: short stacking energy: -129.639
Base-Backbone interact. energy: -0.501
local terms energy: -141.300894
where:
bonds (distance) C4'-P energy: -30.852
bonds (distance) P-C4' energy: -27.990
flat angles C4'-P-C4' energy: -29.050
flat angles P-C4'-P energy: -13.548
tors. eta vs tors. theta energy: -39.860
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: 8, replica: 6
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -475.873791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.873791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.065038 (E_RNA)
where:
Base-Base interactions energy: -323.610
where: short stacking energy: -124.613
Base-Backbone interact. energy: -0.369
local terms energy: -153.085672
where:
bonds (distance) C4'-P energy: -31.487
bonds (distance) P-C4' energy: -29.499
flat angles C4'-P-C4' energy: -33.326
flat angles P-C4'-P energy: -20.376
tors. eta vs tors. theta energy: -38.398
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -435.357864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.357864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.211995 (E_RNA)
where:
Base-Base interactions energy: -306.512
where: short stacking energy: -104.307
Base-Backbone interact. energy: -0.413
local terms energy: -129.287129
where:
bonds (distance) C4'-P energy: -27.911
bonds (distance) P-C4' energy: -31.501
flat angles C4'-P-C4' energy: -30.598
flat angles P-C4'-P energy: -12.522
tors. eta vs tors. theta energy: -26.755
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: 285
Temperature: 1.350000
Total energy: -425.550454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.550454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.282311 (E_RNA)
where:
Base-Base interactions energy: -305.229
where: short stacking energy: -122.236
Base-Backbone interact. energy: -0.248
local terms energy: -120.805050
where:
bonds (distance) C4'-P energy: -20.732
bonds (distance) P-C4' energy: -17.061
flat angles C4'-P-C4' energy: -24.152
flat angles P-C4'-P energy: -18.963
tors. eta vs tors. theta energy: -39.897
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: 9
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -548.955286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.955286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.067057 (E_RNA)
where:
Base-Base interactions energy: -392.247
where: short stacking energy: -155.424
Base-Backbone interact. energy: 1.767
local terms energy: -158.587224
where:
bonds (distance) C4'-P energy: -33.557
bonds (distance) P-C4' energy: -33.827
flat angles C4'-P-C4' energy: -34.951
flat angles P-C4'-P energy: -17.440
tors. eta vs tors. theta energy: -38.812
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: 2, replica: 8
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -539.074406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.074406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.290054 (E_RNA)
where:
Base-Base interactions energy: -372.980
where: short stacking energy: -157.373
Base-Backbone interact. energy: -0.614
local terms energy: -165.696221
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -32.434
flat angles C4'-P-C4' energy: -32.990
flat angles P-C4'-P energy: -22.281
tors. eta vs tors. theta energy: -48.204
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -524.885073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.885073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.266247 (E_RNA)
where:
Base-Base interactions energy: -361.259
where: short stacking energy: -146.351
Base-Backbone interact. energy: -0.084
local terms energy: -163.923002
where:
bonds (distance) C4'-P energy: -31.490
bonds (distance) P-C4' energy: -32.608
flat angles C4'-P-C4' energy: -32.199
flat angles P-C4'-P energy: -21.059
tors. eta vs tors. theta energy: -46.566
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: 4
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -521.419809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.419809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.542830 (E_RNA)
where:
Base-Base interactions energy: -365.178
where: short stacking energy: -158.591
Base-Backbone interact. energy: -1.391
local terms energy: -154.973219
where:
bonds (distance) C4'-P energy: -30.129
bonds (distance) P-C4' energy: -24.315
flat angles C4'-P-C4' energy: -39.133
flat angles P-C4'-P energy: -21.445
tors. eta vs tors. theta energy: -39.952
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: 3
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -498.086782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.086782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.034912 (E_RNA)
where:
Base-Base interactions energy: -345.953
where: short stacking energy: -145.896
Base-Backbone interact. energy: -1.041
local terms energy: -152.040832
where:
bonds (distance) C4'-P energy: -32.838
bonds (distance) P-C4' energy: -31.723
flat angles C4'-P-C4' energy: -32.469
flat angles P-C4'-P energy: -17.936
tors. eta vs tors. theta energy: -37.074
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -477.898231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.898231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.552460 (E_RNA)
where:
Base-Base interactions energy: -329.669
where: short stacking energy: -132.457
Base-Backbone interact. energy: -0.272
local terms energy: -148.611215
where:
bonds (distance) C4'-P energy: -24.047
bonds (distance) P-C4' energy: -28.377
flat angles C4'-P-C4' energy: -41.363
flat angles P-C4'-P energy: -20.491
tors. eta vs tors. theta energy: -34.333
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -489.634677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.634677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.620295 (E_RNA)
where:
Base-Base interactions energy: -343.538
where: short stacking energy: -142.514
Base-Backbone interact. energy: -1.096
local terms energy: -145.986909
where:
bonds (distance) C4'-P energy: -23.748
bonds (distance) P-C4' energy: -25.644
flat angles C4'-P-C4' energy: -30.728
flat angles P-C4'-P energy: -19.443
tors. eta vs tors. theta energy: -46.424
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: 8, replica: 5
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -464.558960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.558960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.558552 (E_RNA)
where:
Base-Base interactions energy: -312.743
where: short stacking energy: -123.725
Base-Backbone interact. energy: -1.023
local terms energy: -152.792705
where:
bonds (distance) C4'-P energy: -31.859
bonds (distance) P-C4' energy: -34.940
flat angles C4'-P-C4' energy: -29.156
flat angles P-C4'-P energy: -18.074
tors. eta vs tors. theta energy: -38.764
Dist. restrs. and SS energy: 2.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -444.250946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.250946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.952417 (E_RNA)
where:
Base-Base interactions energy: -302.745
where: short stacking energy: -118.836
Base-Backbone interact. energy: -1.011
local terms energy: -141.196617
where:
bonds (distance) C4'-P energy: -24.169
bonds (distance) P-C4' energy: -31.553
flat angles C4'-P-C4' energy: -36.346
flat angles P-C4'-P energy: -18.255
tors. eta vs tors. theta energy: -30.874
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: 7
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -418.007849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.007849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.224920 (E_RNA)
where:
Base-Base interactions energy: -299.791
where: short stacking energy: -111.182
Base-Backbone interact. energy: 2.956
local terms energy: -121.390001
where:
bonds (distance) C4'-P energy: -25.421
bonds (distance) P-C4' energy: -17.701
flat angles C4'-P-C4' energy: -30.181
flat angles P-C4'-P energy: -18.365
tors. eta vs tors. theta energy: -29.721
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: 1, replica: 9
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -555.204332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.204332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.464560 (E_RNA)
where:
Base-Base interactions energy: -386.361
where: short stacking energy: -167.785
Base-Backbone interact. energy: 0.102
local terms energy: -169.205411
where:
bonds (distance) C4'-P energy: -29.970
bonds (distance) P-C4' energy: -31.589
flat angles C4'-P-C4' energy: -38.225
flat angles P-C4'-P energy: -26.014
tors. eta vs tors. theta energy: -43.407
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -542.286891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.286891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.862153 (E_RNA)
where:
Base-Base interactions energy: -363.878
where: short stacking energy: -152.729
Base-Backbone interact. energy: -0.203
local terms energy: -178.780538
where:
bonds (distance) C4'-P energy: -37.855
bonds (distance) P-C4' energy: -30.538
flat angles C4'-P-C4' energy: -40.355
flat angles P-C4'-P energy: -21.233
tors. eta vs tors. theta energy: -48.799
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: 10
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -529.577624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.577624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.959601 (E_RNA)
where:
Base-Base interactions energy: -365.256
where: short stacking energy: -156.215
Base-Backbone interact. energy: -0.573
local terms energy: -164.130410
where:
bonds (distance) C4'-P energy: -33.498
bonds (distance) P-C4' energy: -28.624
flat angles C4'-P-C4' energy: -37.079
flat angles P-C4'-P energy: -19.568
tors. eta vs tors. theta energy: -45.361
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: 4
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -522.935133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.935133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.188054 (E_RNA)
where:
Base-Base interactions energy: -367.078
where: short stacking energy: -157.960
Base-Backbone interact. energy: -0.444
local terms energy: -155.666868
where:
bonds (distance) C4'-P energy: -23.670
bonds (distance) P-C4' energy: -30.970
flat angles C4'-P-C4' energy: -35.657
flat angles P-C4'-P energy: -21.057
tors. eta vs tors. theta energy: -44.313
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: 287
Temperature: 1.100000
Total energy: -487.668235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.668235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.991451 (E_RNA)
where:
Base-Base interactions energy: -349.126
where: short stacking energy: -129.592
Base-Backbone interact. energy: 0.898
local terms energy: -139.763857
where:
bonds (distance) C4'-P energy: -25.628
bonds (distance) P-C4' energy: -32.007
flat angles C4'-P-C4' energy: -29.457
flat angles P-C4'-P energy: -18.219
tors. eta vs tors. theta energy: -34.454
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: 1
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -491.594201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.594201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.867611 (E_RNA)
where:
Base-Base interactions energy: -330.665
where: short stacking energy: -147.679
Base-Backbone interact. energy: -0.531
local terms energy: -161.670863
where:
bonds (distance) C4'-P energy: -32.165
bonds (distance) P-C4' energy: -31.523
flat angles C4'-P-C4' energy: -33.853
flat angles P-C4'-P energy: -19.390
tors. eta vs tors. theta energy: -44.740
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -476.419286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.419286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.064392 (E_RNA)
where:
Base-Base interactions energy: -346.010
where: short stacking energy: -136.165
Base-Backbone interact. energy: -0.653
local terms energy: -130.401690
where:
bonds (distance) C4'-P energy: -27.695
bonds (distance) P-C4' energy: -28.736
flat angles C4'-P-C4' energy: -22.729
flat angles P-C4'-P energy: -11.869
tors. eta vs tors. theta energy: -39.372
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -481.495571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.495571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.810286 (E_RNA)
where:
Base-Base interactions energy: -333.302
where: short stacking energy: -133.254
Base-Backbone interact. energy: -0.494
local terms energy: -148.013912
where:
bonds (distance) C4'-P energy: -29.379
bonds (distance) P-C4' energy: -25.691
flat angles C4'-P-C4' energy: -31.088
flat angles P-C4'-P energy: -21.066
tors. eta vs tors. theta energy: -40.790
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: 2
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -448.639615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.639615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.214389 (E_RNA)
where:
Base-Base interactions energy: -302.300
where: short stacking energy: -122.561
Base-Backbone interact. energy: -0.681
local terms energy: -146.233142
where:
bonds (distance) C4'-P energy: -33.736
bonds (distance) P-C4' energy: -30.643
flat angles C4'-P-C4' energy: -35.290
flat angles P-C4'-P energy: -14.014
tors. eta vs tors. theta energy: -32.551
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: 10, replica: 7
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -407.380317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.380317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.504475 (E_RNA)
where:
Base-Base interactions energy: -279.794
where: short stacking energy: -110.705
Base-Backbone interact. energy: 0.411
local terms energy: -129.121547
where:
bonds (distance) C4'-P energy: -31.765
bonds (distance) P-C4' energy: -27.440
flat angles C4'-P-C4' energy: -31.760
flat angles P-C4'-P energy: -13.247
tors. eta vs tors. theta energy: -24.909
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -560.914174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.914174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.417943 (E_RNA)
where:
Base-Base interactions energy: -400.568
where: short stacking energy: -166.542
Base-Backbone interact. energy: 2.992
local terms energy: -163.841595
where:
bonds (distance) C4'-P energy: -33.253
bonds (distance) P-C4' energy: -28.096
flat angles C4'-P-C4' energy: -37.675
flat angles P-C4'-P energy: -20.419
tors. eta vs tors. theta energy: -44.399
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: 9
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -539.158019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.158019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.787674 (E_RNA)
where:
Base-Base interactions energy: -364.363
where: short stacking energy: -146.203
Base-Backbone interact. energy: -1.174
local terms energy: -174.250914
where:
bonds (distance) C4'-P energy: -27.925
bonds (distance) P-C4' energy: -35.468
flat angles C4'-P-C4' energy: -40.601
flat angles P-C4'-P energy: -23.012
tors. eta vs tors. theta energy: -47.244
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: 4
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -535.854974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.854974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.477525 (E_RNA)
where:
Base-Base interactions energy: -378.658
where: short stacking energy: -152.348
Base-Backbone interact. energy: 0.288
local terms energy: -158.107848
where:
bonds (distance) C4'-P energy: -34.706
bonds (distance) P-C4' energy: -35.969
flat angles C4'-P-C4' energy: -34.968
flat angles P-C4'-P energy: -16.356
tors. eta vs tors. theta energy: -36.108
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: 10
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -523.523070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.523070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.986754 (E_RNA)
where:
Base-Base interactions energy: -352.542
where: short stacking energy: -142.432
Base-Backbone interact. energy: 2.665
local terms energy: -174.109891
where:
bonds (distance) C4'-P energy: -35.556
bonds (distance) P-C4' energy: -33.573
flat angles C4'-P-C4' energy: -34.239
flat angles P-C4'-P energy: -26.530
tors. eta vs tors. theta energy: -44.212
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -501.315500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.315500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.625281 (E_RNA)
where:
Base-Base interactions energy: -339.220
where: short stacking energy: -137.402
Base-Backbone interact. energy: -1.073
local terms energy: -161.332218
where:
bonds (distance) C4'-P energy: -30.952
bonds (distance) P-C4' energy: -33.961
flat angles C4'-P-C4' energy: -35.917
flat angles P-C4'-P energy: -18.765
tors. eta vs tors. theta energy: -41.737
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: 3
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -485.386415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.386415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.383851 (E_RNA)
where:
Base-Base interactions energy: -332.733
where: short stacking energy: -130.673
Base-Backbone interact. energy: 2.400
local terms energy: -156.051128
where:
bonds (distance) C4'-P energy: -27.972
bonds (distance) P-C4' energy: -38.576
flat angles C4'-P-C4' energy: -33.864
flat angles P-C4'-P energy: -20.111
tors. eta vs tors. theta energy: -35.528
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -468.087261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.087261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.805966 (E_RNA)
where:
Base-Base interactions energy: -318.658
where: short stacking energy: -123.389
Base-Backbone interact. energy: -0.705
local terms energy: -149.443086
where:
bonds (distance) C4'-P energy: -30.984
bonds (distance) P-C4' energy: -30.121
flat angles C4'-P-C4' energy: -32.655
flat angles P-C4'-P energy: -17.484
tors. eta vs tors. theta energy: -38.198
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -440.136229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.136229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.185967 (E_RNA)
where:
Base-Base interactions energy: -299.224
where: short stacking energy: -114.318
Base-Backbone interact. energy: -0.529
local terms energy: -141.433306
where:
bonds (distance) C4'-P energy: -34.326
bonds (distance) P-C4' energy: -29.591
flat angles C4'-P-C4' energy: -23.920
flat angles P-C4'-P energy: -16.707
tors. eta vs tors. theta energy: -36.889
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -457.523965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.523965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.010555 (E_RNA)
where:
Base-Base interactions energy: -323.733
where: short stacking energy: -126.303
Base-Backbone interact. energy: -0.918
local terms energy: -133.359735
where:
bonds (distance) C4'-P energy: -21.153
bonds (distance) P-C4' energy: -29.538
flat angles C4'-P-C4' energy: -21.714
flat angles P-C4'-P energy: -20.855
tors. eta vs tors. theta energy: -40.100
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: 7
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -405.809972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.809972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.502914 (E_RNA)
where:
Base-Base interactions energy: -289.307
where: short stacking energy: -101.556
Base-Backbone interact. energy: 0.476
local terms energy: -117.671950
where:
bonds (distance) C4'-P energy: -23.902
bonds (distance) P-C4' energy: -29.830
flat angles C4'-P-C4' energy: -32.016
flat angles P-C4'-P energy: -11.141
tors. eta vs tors. theta energy: -20.783
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -555.051235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.051235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.095870 (E_RNA)
where:
Base-Base interactions energy: -374.985
where: short stacking energy: -150.435
Base-Backbone interact. energy: -1.368
local terms energy: -178.743444
where:
bonds (distance) C4'-P energy: -33.369
bonds (distance) P-C4' energy: -34.931
flat angles C4'-P-C4' energy: -36.521
flat angles P-C4'-P energy: -28.169
tors. eta vs tors. theta energy: -45.753
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: 9
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -539.472332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.472332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.874981 (E_RNA)
where:
Base-Base interactions energy: -378.148
where: short stacking energy: -153.608
Base-Backbone interact. energy: 2.747
local terms energy: -164.473572
where:
bonds (distance) C4'-P energy: -33.023
bonds (distance) P-C4' energy: -30.045
flat angles C4'-P-C4' energy: -38.365
flat angles P-C4'-P energy: -21.833
tors. eta vs tors. theta energy: -41.207
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: 3, replica: 4
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -537.911672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.911672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.332715 (E_RNA)
where:
Base-Base interactions energy: -371.736
where: short stacking energy: -156.201
Base-Backbone interact. energy: -0.244
local terms energy: -166.352552
where:
bonds (distance) C4'-P energy: -34.773
bonds (distance) P-C4' energy: -27.387
flat angles C4'-P-C4' energy: -36.838
flat angles P-C4'-P energy: -27.852
tors. eta vs tors. theta energy: -39.502
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -502.201500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.201500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.284935 (E_RNA)
where:
Base-Base interactions energy: -350.319
where: short stacking energy: -148.887
Base-Backbone interact. energy: 0.412
local terms energy: -152.377423
where:
bonds (distance) C4'-P energy: -31.769
bonds (distance) P-C4' energy: -29.921
flat angles C4'-P-C4' energy: -28.329
flat angles P-C4'-P energy: -24.004
tors. eta vs tors. theta energy: -38.354
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: 5, replica: 10
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -531.578116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.578116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.927118 (E_RNA)
where:
Base-Base interactions energy: -368.994
where: short stacking energy: -153.079
Base-Backbone interact. energy: -0.181
local terms energy: -162.752516
where:
bonds (distance) C4'-P energy: -28.403
bonds (distance) P-C4' energy: -31.853
flat angles C4'-P-C4' energy: -37.329
flat angles P-C4'-P energy: -20.972
tors. eta vs tors. theta energy: -44.197
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -490.125627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.125627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.021348 (E_RNA)
where:
Base-Base interactions energy: -342.369
where: short stacking energy: -124.667
Base-Backbone interact. energy: -0.946
local terms energy: -147.706235
where:
bonds (distance) C4'-P energy: -27.948
bonds (distance) P-C4' energy: -25.259
flat angles C4'-P-C4' energy: -32.475
flat angles P-C4'-P energy: -24.125
tors. eta vs tors. theta energy: -37.899
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: 7, replica: 5
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -482.734661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.734661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.106118 (E_RNA)
where:
Base-Base interactions energy: -329.821
where: short stacking energy: -129.902
Base-Backbone interact. energy: -2.008
local terms energy: -151.277338
where:
bonds (distance) C4'-P energy: -31.196
bonds (distance) P-C4' energy: -26.978
flat angles C4'-P-C4' energy: -35.430
flat angles P-C4'-P energy: -20.068
tors. eta vs tors. theta energy: -37.605
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: 2
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -467.837294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.837294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.260621 (E_RNA)
where:
Base-Base interactions energy: -329.462
where: short stacking energy: -126.885
Base-Backbone interact. energy: 3.040
local terms energy: -141.839089
where:
bonds (distance) C4'-P energy: -21.445
bonds (distance) P-C4' energy: -32.786
flat angles C4'-P-C4' energy: -33.646
flat angles P-C4'-P energy: -21.202
tors. eta vs tors. theta energy: -32.761
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: 9, replica: 6
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -459.645479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.645479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.328830 (E_RNA)
where:
Base-Base interactions energy: -312.798
where: short stacking energy: -122.425
Base-Backbone interact. energy: 1.264
local terms energy: -148.795010
where:
bonds (distance) C4'-P energy: -32.276
bonds (distance) P-C4' energy: -33.216
flat angles C4'-P-C4' energy: -29.879
flat angles P-C4'-P energy: -17.790
tors. eta vs tors. theta energy: -35.634
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: 7
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -411.429409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.429409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.231907 (E_RNA)
where:
Base-Base interactions energy: -281.081
where: short stacking energy: -95.820
Base-Backbone interact. energy: 0.138
local terms energy: -131.288616
where:
bonds (distance) C4'-P energy: -32.319
bonds (distance) P-C4' energy: -28.661
flat angles C4'-P-C4' energy: -28.361
flat angles P-C4'-P energy: -21.181
tors. eta vs tors. theta energy: -20.767
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: 1, replica: 9
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -556.829723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.829723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.211192 (E_RNA)
where:
Base-Base interactions energy: -388.939
where: short stacking energy: -149.221
Base-Backbone interact. energy: -0.198
local terms energy: -168.074889
where:
bonds (distance) C4'-P energy: -29.816
bonds (distance) P-C4' energy: -38.820
flat angles C4'-P-C4' energy: -34.206
flat angles P-C4'-P energy: -22.890
tors. eta vs tors. theta energy: -42.343
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: 8
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -542.391787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.391787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.361266 (E_RNA)
where:
Base-Base interactions energy: -383.975
where: short stacking energy: -146.205
Base-Backbone interact. energy: -0.659
local terms energy: -158.727911
where:
bonds (distance) C4'-P energy: -30.174
bonds (distance) P-C4' energy: -25.607
flat angles C4'-P-C4' energy: -37.914
flat angles P-C4'-P energy: -22.715
tors. eta vs tors. theta energy: -42.319
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: 3, replica: 1
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -515.206644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.206644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.260983 (E_RNA)
where:
Base-Base interactions energy: -360.197
where: short stacking energy: -145.825
Base-Backbone interact. energy: 1.924
local terms energy: -156.987931
where:
bonds (distance) C4'-P energy: -26.104
bonds (distance) P-C4' energy: -33.358
flat angles C4'-P-C4' energy: -38.740
flat angles P-C4'-P energy: -20.136
tors. eta vs tors. theta energy: -38.651
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: 4, replica: 4
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -523.015948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.015948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.172116 (E_RNA)
where:
Base-Base interactions energy: -354.217
where: short stacking energy: -145.969
Base-Backbone interact. energy: -1.624
local terms energy: -167.331111
where:
bonds (distance) C4'-P energy: -34.423
bonds (distance) P-C4' energy: -28.204
flat angles C4'-P-C4' energy: -40.884
flat angles P-C4'-P energy: -23.976
tors. eta vs tors. theta energy: -39.844
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: 5, replica: 10
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -493.992587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.992587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.071500 (E_RNA)
where:
Base-Base interactions energy: -328.740
where: short stacking energy: -130.163
Base-Backbone interact. energy: -0.705
local terms energy: -164.627033
where:
bonds (distance) C4'-P energy: -30.341
bonds (distance) P-C4' energy: -33.671
flat angles C4'-P-C4' energy: -32.814
flat angles P-C4'-P energy: -23.453
tors. eta vs tors. theta energy: -44.348
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: 6, replica: 3
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -479.848275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.848275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.115551 (E_RNA)
where:
Base-Base interactions energy: -325.374
where: short stacking energy: -121.384
Base-Backbone interact. energy: -0.570
local terms energy: -154.171115
where:
bonds (distance) C4'-P energy: -32.009
bonds (distance) P-C4' energy: -35.800
flat angles C4'-P-C4' energy: -37.102
flat angles P-C4'-P energy: -16.206
tors. eta vs tors. theta energy: -33.054
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: 5
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -485.564085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.564085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.954847 (E_RNA)
where:
Base-Base interactions energy: -326.958
where: short stacking energy: -135.043
Base-Backbone interact. energy: -0.622
local terms energy: -158.375297
where:
bonds (distance) C4'-P energy: -26.812
bonds (distance) P-C4' energy: -38.755
flat angles C4'-P-C4' energy: -34.821
flat angles P-C4'-P energy: -21.266
tors. eta vs tors. theta energy: -36.720
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: 8, replica: 2
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -466.746460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.746460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.671710 (E_RNA)
where:
Base-Base interactions energy: -326.511
where: short stacking energy: -131.894
Base-Backbone interact. energy: 2.526
local terms energy: -143.686659
where:
bonds (distance) C4'-P energy: -33.521
bonds (distance) P-C4' energy: -24.142
flat angles C4'-P-C4' energy: -30.423
flat angles P-C4'-P energy: -16.205
tors. eta vs tors. theta energy: -39.396
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: 7
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -411.775403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.775403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.642421 (E_RNA)
where:
Base-Base interactions energy: -297.127
where: short stacking energy: -112.786
Base-Backbone interact. energy: 3.899
local terms energy: -119.413964
where:
bonds (distance) C4'-P energy: -29.795
bonds (distance) P-C4' energy: -21.611
flat angles C4'-P-C4' energy: -24.964
flat angles P-C4'-P energy: -14.742
tors. eta vs tors. theta energy: -28.302
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -456.049667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.049667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.695735 (E_RNA)
where:
Base-Base interactions energy: -310.746
where: short stacking energy: -127.279
Base-Backbone interact. energy: -0.438
local terms energy: -145.511530
where:
bonds (distance) C4'-P energy: -27.269
bonds (distance) P-C4' energy: -36.467
flat angles C4'-P-C4' energy: -24.585
flat angles P-C4'-P energy: -20.300
tors. eta vs tors. theta energy: -36.890
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: 1, replica: 9
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -540.051038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.051038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.233823 (E_RNA)
where:
Base-Base interactions energy: -366.139
where: short stacking energy: -150.800
Base-Backbone interact. energy: -0.379
local terms energy: -173.715983
where:
bonds (distance) C4'-P energy: -33.500
bonds (distance) P-C4' energy: -36.449
flat angles C4'-P-C4' energy: -39.476
flat angles P-C4'-P energy: -21.315
tors. eta vs tors. theta energy: -42.976
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -547.825311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.825311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.127530 (E_RNA)
where:
Base-Base interactions energy: -377.979
where: short stacking energy: -158.756
Base-Backbone interact. energy: -0.829
local terms energy: -169.318913
where:
bonds (distance) C4'-P energy: -32.608
bonds (distance) P-C4' energy: -33.092
flat angles C4'-P-C4' energy: -39.170
flat angles P-C4'-P energy: -23.018
tors. eta vs tors. theta energy: -41.431
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -532.539534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.539534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.883283 (E_RNA)
where:
Base-Base interactions energy: -363.298
where: short stacking energy: -142.068
Base-Backbone interact. energy: -1.305
local terms energy: -168.280732
where:
bonds (distance) C4'-P energy: -34.557
bonds (distance) P-C4' energy: -34.323
flat angles C4'-P-C4' energy: -34.074
flat angles P-C4'-P energy: -22.629
tors. eta vs tors. theta energy: -42.698
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: 10
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -519.505576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.505576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.965243 (E_RNA)
where:
Base-Base interactions energy: -361.930
where: short stacking energy: -135.268
Base-Backbone interact. energy: -2.504
local terms energy: -155.531482
where:
bonds (distance) C4'-P energy: -31.559
bonds (distance) P-C4' energy: -32.683
flat angles C4'-P-C4' energy: -33.678
flat angles P-C4'-P energy: -18.699
tors. eta vs tors. theta energy: -38.912
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: 4
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -508.541406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.541406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.713709 (E_RNA)
where:
Base-Base interactions energy: -357.703
where: short stacking energy: -146.862
Base-Backbone interact. energy: 1.578
local terms energy: -152.588447
where:
bonds (distance) C4'-P energy: -30.243
bonds (distance) P-C4' energy: -29.238
flat angles C4'-P-C4' energy: -34.018
flat angles P-C4'-P energy: -17.646
tors. eta vs tors. theta energy: -41.445
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -487.992660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.992660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.303986 (E_RNA)
where:
Base-Base interactions energy: -352.789
where: short stacking energy: -130.361
Base-Backbone interact. energy: -0.576
local terms energy: -134.939556
where:
bonds (distance) C4'-P energy: -23.388
bonds (distance) P-C4' energy: -25.288
flat angles C4'-P-C4' energy: -34.534
flat angles P-C4'-P energy: -12.523
tors. eta vs tors. theta energy: -39.206
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -467.412010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.412010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.868839 (E_RNA)
where:
Base-Base interactions energy: -311.855
where: short stacking energy: -113.797
Base-Backbone interact. energy: -0.921
local terms energy: -155.092084
where:
bonds (distance) C4'-P energy: -32.757
bonds (distance) P-C4' energy: -34.025
flat angles C4'-P-C4' energy: -35.967
flat angles P-C4'-P energy: -22.555
tors. eta vs tors. theta energy: -29.789
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: 8, replica: 7
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -425.071699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.071699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.864432 (E_RNA)
where:
Base-Base interactions energy: -285.368
where: short stacking energy: -109.911
Base-Backbone interact. energy: -0.815
local terms energy: -139.680895
where:
bonds (distance) C4'-P energy: -27.509
bonds (distance) P-C4' energy: -33.645
flat angles C4'-P-C4' energy: -28.760
flat angles P-C4'-P energy: -22.503
tors. eta vs tors. theta energy: -27.263
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: 9, replica: 2
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -456.815885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.815885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.121765 (E_RNA)
where:
Base-Base interactions energy: -321.725
where: short stacking energy: -129.981
Base-Backbone interact. energy: -0.287
local terms energy: -135.110118
where:
bonds (distance) C4'-P energy: -25.756
bonds (distance) P-C4' energy: -31.439
flat angles C4'-P-C4' energy: -26.353
flat angles P-C4'-P energy: -18.823
tors. eta vs tors. theta energy: -32.739
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: 10, replica: 6
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -428.603107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.603107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.083135 (E_RNA)
where:
Base-Base interactions energy: -306.796
where: short stacking energy: -116.804
Base-Backbone interact. energy: -1.149
local terms energy: -121.138350
where:
bonds (distance) C4'-P energy: -26.598
bonds (distance) P-C4' energy: -20.960
flat angles C4'-P-C4' energy: -27.522
flat angles P-C4'-P energy: -14.424
tors. eta vs tors. theta energy: -31.633
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -547.911957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.911957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.107508 (E_RNA)
where:
Base-Base interactions energy: -371.553
where: short stacking energy: -146.947
Base-Backbone interact. energy: -0.543
local terms energy: -176.010537
where:
bonds (distance) C4'-P energy: -33.048
bonds (distance) P-C4' energy: -34.811
flat angles C4'-P-C4' energy: -39.245
flat angles P-C4'-P energy: -31.439
tors. eta vs tors. theta energy: -37.468
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -533.092497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.092497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.698602 (E_RNA)
where:
Base-Base interactions energy: -368.171
where: short stacking energy: -148.607
Base-Backbone interact. energy: -0.969
local terms energy: -164.558435
where:
bonds (distance) C4'-P energy: -30.846
bonds (distance) P-C4' energy: -37.145
flat angles C4'-P-C4' energy: -35.323
flat angles P-C4'-P energy: -23.898
tors. eta vs tors. theta energy: -37.346
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -529.309552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.309552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.976029 (E_RNA)
where:
Base-Base interactions energy: -358.721
where: short stacking energy: -136.343
Base-Backbone interact. energy: 0.128
local terms energy: -171.383245
where:
bonds (distance) C4'-P energy: -33.759
bonds (distance) P-C4' energy: -34.782
flat angles C4'-P-C4' energy: -37.395
flat angles P-C4'-P energy: -23.447
tors. eta vs tors. theta energy: -42.000
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -515.724530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.724530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.115334 (E_RNA)
where:
Base-Base interactions energy: -347.230
where: short stacking energy: -134.191
Base-Backbone interact. energy: -2.273
local terms energy: -166.612176
where:
bonds (distance) C4'-P energy: -30.700
bonds (distance) P-C4' energy: -32.801
flat angles C4'-P-C4' energy: -38.256
flat angles P-C4'-P energy: -24.952
tors. eta vs tors. theta energy: -39.904
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -514.557209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.557209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.179245 (E_RNA)
where:
Base-Base interactions energy: -348.541
where: short stacking energy: -149.293
Base-Backbone interact. energy: 0.394
local terms energy: -167.032550
where:
bonds (distance) C4'-P energy: -34.844
bonds (distance) P-C4' energy: -29.171
flat angles C4'-P-C4' energy: -36.225
flat angles P-C4'-P energy: -26.721
tors. eta vs tors. theta energy: -40.072
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: 6, replica: 5
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -497.690172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.690172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.151384 (E_RNA)
where:
Base-Base interactions energy: -347.245
where: short stacking energy: -147.131
Base-Backbone interact. energy: -0.712
local terms energy: -150.194152
where:
bonds (distance) C4'-P energy: -30.543
bonds (distance) P-C4' energy: -29.402
flat angles C4'-P-C4' energy: -33.693
flat angles P-C4'-P energy: -18.543
tors. eta vs tors. theta energy: -38.013
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: 7, replica: 7
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -452.785733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.785733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.339300 (E_RNA)
where:
Base-Base interactions energy: -312.471
where: short stacking energy: -119.467
Base-Backbone interact. energy: -0.350
local terms energy: -141.517849
where:
bonds (distance) C4'-P energy: -26.717
bonds (distance) P-C4' energy: -29.681
flat angles C4'-P-C4' energy: -36.901
flat angles P-C4'-P energy: -17.221
tors. eta vs tors. theta energy: -30.999
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -465.663906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.663906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.340245 (E_RNA)
where:
Base-Base interactions energy: -313.901
where: short stacking energy: -124.067
Base-Backbone interact. energy: -0.872
local terms energy: -151.566425
where:
bonds (distance) C4'-P energy: -35.340
bonds (distance) P-C4' energy: -29.577
flat angles C4'-P-C4' energy: -34.019
flat angles P-C4'-P energy: -19.006
tors. eta vs tors. theta energy: -33.625
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -441.763831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.763831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.483572 (E_RNA)
where:
Base-Base interactions energy: -302.002
where: short stacking energy: -119.340
Base-Backbone interact. energy: 1.011
local terms energy: -141.492372
where:
bonds (distance) C4'-P energy: -33.008
bonds (distance) P-C4' energy: -33.185
flat angles C4'-P-C4' energy: -26.132
flat angles P-C4'-P energy: -16.728
tors. eta vs tors. theta energy: -32.439
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: 292
Temperature: 1.350000
Total energy: -438.869749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.869749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.076021 (E_RNA)
where:
Base-Base interactions energy: -293.537
where: short stacking energy: -110.154
Base-Backbone interact. energy: -0.172
local terms energy: -146.366323
where:
bonds (distance) C4'-P energy: -34.709
bonds (distance) P-C4' energy: -31.191
flat angles C4'-P-C4' energy: -27.276
flat angles P-C4'-P energy: -21.921
tors. eta vs tors. theta energy: -31.269
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -549.826109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.826109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.886967 (E_RNA)
where:
Base-Base interactions energy: -383.182
where: short stacking energy: -159.459
Base-Backbone interact. energy: -1.003
local terms energy: -165.701723
where:
bonds (distance) C4'-P energy: -33.565
bonds (distance) P-C4' energy: -34.755
flat angles C4'-P-C4' energy: -33.468
flat angles P-C4'-P energy: -19.790
tors. eta vs tors. theta energy: -44.123
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -540.276282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.276282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.495703 (E_RNA)
where:
Base-Base interactions energy: -374.253
where: short stacking energy: -155.398
Base-Backbone interact. energy: 0.459
local terms energy: -166.701720
where:
bonds (distance) C4'-P energy: -33.358
bonds (distance) P-C4' energy: -34.255
flat angles C4'-P-C4' energy: -36.499
flat angles P-C4'-P energy: -20.951
tors. eta vs tors. theta energy: -41.638
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -513.751645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.751645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.991958 (E_RNA)
where:
Base-Base interactions energy: -360.664
where: short stacking energy: -147.186
Base-Backbone interact. energy: -1.729
local terms energy: -151.599367
where:
bonds (distance) C4'-P energy: -22.010
bonds (distance) P-C4' energy: -34.722
flat angles C4'-P-C4' energy: -36.291
flat angles P-C4'-P energy: -21.380
tors. eta vs tors. theta energy: -37.196
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: 4
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -508.906677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.906677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.202407 (E_RNA)
where:
Base-Base interactions energy: -350.587
where: short stacking energy: -142.665
Base-Backbone interact. energy: -1.403
local terms energy: -157.211889
where:
bonds (distance) C4'-P energy: -27.579
bonds (distance) P-C4' energy: -35.964
flat angles C4'-P-C4' energy: -31.611
flat angles P-C4'-P energy: -25.385
tors. eta vs tors. theta energy: -36.672
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -504.419575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.419575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.618478 (E_RNA)
where:
Base-Base interactions energy: -369.165
where: short stacking energy: -142.180
Base-Backbone interact. energy: -0.731
local terms energy: -134.722042
where:
bonds (distance) C4'-P energy: -28.300
bonds (distance) P-C4' energy: -21.841
flat angles C4'-P-C4' energy: -32.360
flat angles P-C4'-P energy: -17.484
tors. eta vs tors. theta energy: -34.737
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -490.758166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.758166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.351034 (E_RNA)
where:
Base-Base interactions energy: -345.102
where: short stacking energy: -133.863
Base-Backbone interact. energy: -0.735
local terms energy: -145.514081
where:
bonds (distance) C4'-P energy: -28.226
bonds (distance) P-C4' energy: -34.790
flat angles C4'-P-C4' energy: -29.991
flat angles P-C4'-P energy: -15.843
tors. eta vs tors. theta energy: -36.664
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: 7
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -466.761802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.761802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.775780 (E_RNA)
where:
Base-Base interactions energy: -329.479
where: short stacking energy: -135.146
Base-Backbone interact. energy: -0.292
local terms energy: -138.005596
where:
bonds (distance) C4'-P energy: -27.507
bonds (distance) P-C4' energy: -31.729
flat angles C4'-P-C4' energy: -30.798
flat angles P-C4'-P energy: -18.254
tors. eta vs tors. theta energy: -29.717
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -458.772004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.772004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.306213 (E_RNA)
where:
Base-Base interactions energy: -312.527
where: short stacking energy: -119.123
Base-Backbone interact. energy: -0.996
local terms energy: -145.783143
where:
bonds (distance) C4'-P energy: -29.640
bonds (distance) P-C4' energy: -31.969
flat angles C4'-P-C4' energy: -34.443
flat angles P-C4'-P energy: -16.446
tors. eta vs tors. theta energy: -33.285
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -474.439780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.439780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.955706 (E_RNA)
where:
Base-Base interactions energy: -324.280
where: short stacking energy: -116.610
Base-Backbone interact. energy: -0.652
local terms energy: -150.023542
where:
bonds (distance) C4'-P energy: -29.604
bonds (distance) P-C4' energy: -30.244
flat angles C4'-P-C4' energy: -27.476
flat angles P-C4'-P energy: -23.821
tors. eta vs tors. theta energy: -38.879
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -441.581304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.581304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.201089 (E_RNA)
where:
Base-Base interactions energy: -314.231
where: short stacking energy: -116.677
Base-Backbone interact. energy: -0.581
local terms energy: -127.389124
where:
bonds (distance) C4'-P energy: -30.095
bonds (distance) P-C4' energy: -20.340
flat angles C4'-P-C4' energy: -28.731
flat angles P-C4'-P energy: -13.475
tors. eta vs tors. theta energy: -34.748
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: 1, replica: 8
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -536.224354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.224354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.498959 (E_RNA)
where:
Base-Base interactions energy: -366.746
where: short stacking energy: -155.791
Base-Backbone interact. energy: -0.482
local terms energy: -169.270268
where:
bonds (distance) C4'-P energy: -32.906
bonds (distance) P-C4' energy: -35.152
flat angles C4'-P-C4' energy: -36.041
flat angles P-C4'-P energy: -23.698
tors. eta vs tors. theta energy: -41.474
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: 2, replica: 9
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -541.313024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.313024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.537433 (E_RNA)
where:
Base-Base interactions energy: -373.351
where: short stacking energy: -152.619
Base-Backbone interact. energy: -1.144
local terms energy: -167.042785
where:
bonds (distance) C4'-P energy: -30.828
bonds (distance) P-C4' energy: -34.727
flat angles C4'-P-C4' energy: -36.721
flat angles P-C4'-P energy: -24.605
tors. eta vs tors. theta energy: -40.161
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: 1
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -530.576162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.576162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.967862 (E_RNA)
where:
Base-Base interactions energy: -365.808
where: short stacking energy: -144.797
Base-Backbone interact. energy: 0.752
local terms energy: -165.912481
where:
bonds (distance) C4'-P energy: -35.527
bonds (distance) P-C4' energy: -25.834
flat angles C4'-P-C4' energy: -39.640
flat angles P-C4'-P energy: -23.392
tors. eta vs tors. theta energy: -41.519
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -509.187147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.187147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.746316 (E_RNA)
where:
Base-Base interactions energy: -349.342
where: short stacking energy: -150.531
Base-Backbone interact. energy: -1.125
local terms energy: -159.279649
where:
bonds (distance) C4'-P energy: -29.375
bonds (distance) P-C4' energy: -33.435
flat angles C4'-P-C4' energy: -39.649
flat angles P-C4'-P energy: -16.243
tors. eta vs tors. theta energy: -40.577
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: 5
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -497.172405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.172405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.900377 (E_RNA)
where:
Base-Base interactions energy: -341.779
where: short stacking energy: -140.974
Base-Backbone interact. energy: -1.597
local terms energy: -154.524135
where:
bonds (distance) C4'-P energy: -31.867
bonds (distance) P-C4' energy: -30.550
flat angles C4'-P-C4' energy: -30.597
flat angles P-C4'-P energy: -21.833
tors. eta vs tors. theta energy: -39.678
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -488.058947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.058947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.976390 (E_RNA)
where:
Base-Base interactions energy: -344.302
where: short stacking energy: -135.343
Base-Backbone interact. energy: 1.646
local terms energy: -146.319836
where:
bonds (distance) C4'-P energy: -26.320
bonds (distance) P-C4' energy: -28.296
flat angles C4'-P-C4' energy: -36.761
flat angles P-C4'-P energy: -16.546
tors. eta vs tors. theta energy: -38.396
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: 3
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -488.716003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.716003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.923501 (E_RNA)
where:
Base-Base interactions energy: -347.084
where: short stacking energy: -130.725
Base-Backbone interact. energy: -1.091
local terms energy: -140.748991
where:
bonds (distance) C4'-P energy: -34.718
bonds (distance) P-C4' energy: -32.537
flat angles C4'-P-C4' energy: -22.927
flat angles P-C4'-P energy: -19.046
tors. eta vs tors. theta energy: -31.521
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -439.236341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.236341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.470659 (E_RNA)
where:
Base-Base interactions energy: -311.476
where: short stacking energy: -116.179
Base-Backbone interact. energy: -0.783
local terms energy: -127.211467
where:
bonds (distance) C4'-P energy: -31.142
bonds (distance) P-C4' energy: -24.080
flat angles C4'-P-C4' energy: -29.772
flat angles P-C4'-P energy: -15.842
tors. eta vs tors. theta energy: -26.376
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: 9, replica: 2
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -460.834082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.834082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.060932 (E_RNA)
where:
Base-Base interactions energy: -324.453
where: short stacking energy: -121.884
Base-Backbone interact. energy: -1.153
local terms energy: -135.455067
where:
bonds (distance) C4'-P energy: -27.873
bonds (distance) P-C4' energy: -25.775
flat angles C4'-P-C4' energy: -30.964
flat angles P-C4'-P energy: -17.551
tors. eta vs tors. theta energy: -33.291
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: 10, replica: 6
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -431.543727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.543727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.969590 (E_RNA)
where:
Base-Base interactions energy: -291.928
where: short stacking energy: -111.882
Base-Backbone interact. energy: -0.668
local terms energy: -142.373044
where:
bonds (distance) C4'-P energy: -29.654
bonds (distance) P-C4' energy: -26.752
flat angles C4'-P-C4' energy: -29.066
flat angles P-C4'-P energy: -21.481
tors. eta vs tors. theta energy: -35.421
Dist. restrs. and SS energy: 3.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -551.745211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.745211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.011397 (E_RNA)
where:
Base-Base interactions energy: -373.005
where: short stacking energy: -164.083
Base-Backbone interact. energy: 0.107
local terms energy: -179.114021
where:
bonds (distance) C4'-P energy: -32.838
bonds (distance) P-C4' energy: -33.698
flat angles C4'-P-C4' energy: -41.018
flat angles P-C4'-P energy: -29.268
tors. eta vs tors. theta energy: -42.293
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: 295
Temperature: 0.950000
Total energy: -538.516968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.516968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.750496 (E_RNA)
where:
Base-Base interactions energy: -375.207
where: short stacking energy: -155.247
Base-Backbone interact. energy: -0.579
local terms energy: -162.964101
where:
bonds (distance) C4'-P energy: -29.164
bonds (distance) P-C4' energy: -35.645
flat angles C4'-P-C4' energy: -31.272
flat angles P-C4'-P energy: -21.053
tors. eta vs tors. theta energy: -45.830
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: 1
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -528.925773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.925773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.482858 (E_RNA)
where:
Base-Base interactions energy: -364.667
where: short stacking energy: -147.086
Base-Backbone interact. energy: -0.341
local terms energy: -164.474295
where:
bonds (distance) C4'-P energy: -34.181
bonds (distance) P-C4' energy: -33.185
flat angles C4'-P-C4' energy: -37.115
flat angles P-C4'-P energy: -20.788
tors. eta vs tors. theta energy: -39.205
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: 5
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -525.300153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.300153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.616216 (E_RNA)
where:
Base-Base interactions energy: -364.072
where: short stacking energy: -159.346
Base-Backbone interact. energy: -0.641
local terms energy: -160.903528
where:
bonds (distance) C4'-P energy: -28.119
bonds (distance) P-C4' energy: -30.094
flat angles C4'-P-C4' energy: -33.271
flat angles P-C4'-P energy: -24.321
tors. eta vs tors. theta energy: -45.099
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: 4
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -500.804866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.804866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.421484 (E_RNA)
where:
Base-Base interactions energy: -350.880
where: short stacking energy: -152.563
Base-Backbone interact. energy: 0.019
local terms energy: -150.561108
where:
bonds (distance) C4'-P energy: -25.927
bonds (distance) P-C4' energy: -30.164
flat angles C4'-P-C4' energy: -34.890
flat angles P-C4'-P energy: -23.939
tors. eta vs tors. theta energy: -35.642
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: 6, replica: 10
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -494.331341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.331341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.751756 (E_RNA)
where:
Base-Base interactions energy: -339.727
where: short stacking energy: -142.379
Base-Backbone interact. energy: -0.841
local terms energy: -154.183786
where:
bonds (distance) C4'-P energy: -26.294
bonds (distance) P-C4' energy: -24.939
flat angles C4'-P-C4' energy: -37.116
flat angles P-C4'-P energy: -26.715
tors. eta vs tors. theta energy: -39.120
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -465.665657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.665657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.109449 (E_RNA)
where:
Base-Base interactions energy: -334.981
where: short stacking energy: -125.810
Base-Backbone interact. energy: 3.895
local terms energy: -135.022518
where:
bonds (distance) C4'-P energy: -33.742
bonds (distance) P-C4' energy: -27.902
flat angles C4'-P-C4' energy: -27.709
flat angles P-C4'-P energy: -14.489
tors. eta vs tors. theta energy: -31.179
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -439.452867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.452867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.842544 (E_RNA)
where:
Base-Base interactions energy: -297.472
where: short stacking energy: -134.158
Base-Backbone interact. energy: -0.560
local terms energy: -141.810333
where:
bonds (distance) C4'-P energy: -23.438
bonds (distance) P-C4' energy: -31.871
flat angles C4'-P-C4' energy: -33.432
flat angles P-C4'-P energy: -14.256
tors. eta vs tors. theta energy: -38.813
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: 9, replica: 2
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -413.677423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.677423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.846456 (E_RNA)
where:
Base-Base interactions energy: -285.319
where: short stacking energy: -119.012
Base-Backbone interact. energy: -0.267
local terms energy: -135.260939
where:
bonds (distance) C4'-P energy: -26.986
bonds (distance) P-C4' energy: -34.524
flat angles C4'-P-C4' energy: -25.100
flat angles P-C4'-P energy: -22.849
tors. eta vs tors. theta energy: -25.802
Dist. restrs. and SS energy: 7.169 (S_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: 295
Temperature: 1.350000
Total energy: -415.119071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.119071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.776938 (E_RNA)
where:
Base-Base interactions energy: -288.024
where: short stacking energy: -99.130
Base-Backbone interact. energy: -0.911
local terms energy: -126.841341
where:
bonds (distance) C4'-P energy: -28.427
bonds (distance) P-C4' energy: -32.639
flat angles C4'-P-C4' energy: -27.365
flat angles P-C4'-P energy: -13.345
tors. eta vs tors. theta energy: -25.065
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: 8
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -548.956775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.956775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.233334 (E_RNA)
where:
Base-Base interactions energy: -372.303
where: short stacking energy: -154.250
Base-Backbone interact. energy: -0.374
local terms energy: -176.556914
where:
bonds (distance) C4'-P energy: -32.497
bonds (distance) P-C4' energy: -34.137
flat angles C4'-P-C4' energy: -39.272
flat angles P-C4'-P energy: -21.907
tors. eta vs tors. theta energy: -48.743
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: 9
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -526.853769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.853769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.056778 (E_RNA)
where:
Base-Base interactions energy: -353.871
where: short stacking energy: -142.238
Base-Backbone interact. energy: 1.109
local terms energy: -174.294677
where:
bonds (distance) C4'-P energy: -31.288
bonds (distance) P-C4' energy: -35.573
flat angles C4'-P-C4' energy: -38.061
flat angles P-C4'-P energy: -27.578
tors. eta vs tors. theta energy: -41.794
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: 1
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -528.803798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.803798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.994997 (E_RNA)
where:
Base-Base interactions energy: -376.250
where: short stacking energy: -144.549
Base-Backbone interact. energy: 0.148
local terms energy: -152.892846
where:
bonds (distance) C4'-P energy: -30.158
bonds (distance) P-C4' energy: -32.978
flat angles C4'-P-C4' energy: -33.110
flat angles P-C4'-P energy: -18.989
tors. eta vs tors. theta energy: -37.657
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: 296
Temperature: 1.050000
Total energy: -522.645451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.645451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.905464 (E_RNA)
where:
Base-Base interactions energy: -358.531
where: short stacking energy: -141.281
Base-Backbone interact. energy: 1.466
local terms energy: -165.839813
where:
bonds (distance) C4'-P energy: -30.534
bonds (distance) P-C4' energy: -35.959
flat angles C4'-P-C4' energy: -30.736
flat angles P-C4'-P energy: -26.768
tors. eta vs tors. theta energy: -41.843
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: 4
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -494.747273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.747273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.870362 (E_RNA)
where:
Base-Base interactions energy: -346.797
where: short stacking energy: -144.652
Base-Backbone interact. energy: -0.762
local terms energy: -147.311713
where:
bonds (distance) C4'-P energy: -17.771
bonds (distance) P-C4' energy: -25.703
flat angles C4'-P-C4' energy: -36.033
flat angles P-C4'-P energy: -29.234
tors. eta vs tors. theta energy: -38.571
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: 6, replica: 10
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -487.498567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.498567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.797321 (E_RNA)
where:
Base-Base interactions energy: -339.994
where: short stacking energy: -138.510
Base-Backbone interact. energy: -1.337
local terms energy: -146.465538
where:
bonds (distance) C4'-P energy: -26.542
bonds (distance) P-C4' energy: -32.458
flat angles C4'-P-C4' energy: -26.804
flat angles P-C4'-P energy: -21.050
tors. eta vs tors. theta energy: -39.611
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -445.020346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.020346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.711324 (E_RNA)
where:
Base-Base interactions energy: -317.630
where: short stacking energy: -118.293
Base-Backbone interact. energy: 2.157
local terms energy: -130.237899
where:
bonds (distance) C4'-P energy: -30.506
bonds (distance) P-C4' energy: -30.076
flat angles C4'-P-C4' energy: -28.642
flat angles P-C4'-P energy: -14.828
tors. eta vs tors. theta energy: -26.187
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -444.385305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.385305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.891474 (E_RNA)
where:
Base-Base interactions energy: -321.685
where: short stacking energy: -117.110
Base-Backbone interact. energy: 0.565
local terms energy: -127.771458
where:
bonds (distance) C4'-P energy: -31.804
bonds (distance) P-C4' energy: -22.993
flat angles C4'-P-C4' energy: -29.974
flat angles P-C4'-P energy: -11.968
tors. eta vs tors. theta energy: -31.032
Dist. restrs. and SS energy: 4.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -429.995948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.995948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.862888 (E_RNA)
where:
Base-Base interactions energy: -307.818
where: short stacking energy: -114.737
Base-Backbone interact. energy: -1.245
local terms energy: -121.800025
where:
bonds (distance) C4'-P energy: -23.541
bonds (distance) P-C4' energy: -26.846
flat angles C4'-P-C4' energy: -24.512
flat angles P-C4'-P energy: -24.085
tors. eta vs tors. theta energy: -22.816
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -393.335871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.335871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.838734 (E_RNA)
where:
Base-Base interactions energy: -289.710
where: short stacking energy: -109.955
Base-Backbone interact. energy: -0.459
local terms energy: -109.669705
where:
bonds (distance) C4'-P energy: -15.648
bonds (distance) P-C4' energy: -26.452
flat angles C4'-P-C4' energy: -26.310
flat angles P-C4'-P energy: -17.367
tors. eta vs tors. theta energy: -23.893
Dist. restrs. and SS energy: 6.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -553.389780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.389780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.549884 (E_RNA)
where:
Base-Base interactions energy: -379.114
where: short stacking energy: -162.009
Base-Backbone interact. energy: -0.947
local terms energy: -173.488708
where:
bonds (distance) C4'-P energy: -29.371
bonds (distance) P-C4' energy: -34.871
flat angles C4'-P-C4' energy: -37.022
flat angles P-C4'-P energy: -25.127
tors. eta vs tors. theta energy: -47.097
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -530.500682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.500682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.885881 (E_RNA)
where:
Base-Base interactions energy: -370.047
where: short stacking energy: -151.807
Base-Backbone interact. energy: 1.196
local terms energy: -162.035314
where:
bonds (distance) C4'-P energy: -31.458
bonds (distance) P-C4' energy: -32.299
flat angles C4'-P-C4' energy: -34.167
flat angles P-C4'-P energy: -24.274
tors. eta vs tors. theta energy: -39.837
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: 3, replica: 9
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -532.917486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.917486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.214395 (E_RNA)
where:
Base-Base interactions energy: -372.405
where: short stacking energy: -149.720
Base-Backbone interact. energy: -0.001
local terms energy: -160.809146
where:
bonds (distance) C4'-P energy: -31.114
bonds (distance) P-C4' energy: -30.970
flat angles C4'-P-C4' energy: -32.920
flat angles P-C4'-P energy: -26.922
tors. eta vs tors. theta energy: -38.883
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: 5
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -514.459522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.459522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.827561 (E_RNA)
where:
Base-Base interactions energy: -352.678
where: short stacking energy: -143.924
Base-Backbone interact. energy: 0.503
local terms energy: -162.653210
where:
bonds (distance) C4'-P energy: -26.377
bonds (distance) P-C4' energy: -33.848
flat angles C4'-P-C4' energy: -36.081
flat angles P-C4'-P energy: -23.250
tors. eta vs tors. theta energy: -43.096
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -493.256530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.256530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.333225 (E_RNA)
where:
Base-Base interactions energy: -347.761
where: short stacking energy: -135.397
Base-Backbone interact. energy: -1.891
local terms energy: -143.680535
where:
bonds (distance) C4'-P energy: -30.283
bonds (distance) P-C4' energy: -29.930
flat angles C4'-P-C4' energy: -33.596
flat angles P-C4'-P energy: -14.462
tors. eta vs tors. theta energy: -35.409
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: 6, replica: 10
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -493.009408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.009408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.785686 (E_RNA)
where:
Base-Base interactions energy: -348.304
where: short stacking energy: -133.579
Base-Backbone interact. energy: -0.633
local terms energy: -144.848970
where:
bonds (distance) C4'-P energy: -29.838
bonds (distance) P-C4' energy: -27.440
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -18.485
tors. eta vs tors. theta energy: -38.298
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: 7, replica: 7
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -470.743249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.743249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.990252 (E_RNA)
where:
Base-Base interactions energy: -323.572
where: short stacking energy: -132.956
Base-Backbone interact. energy: 2.335
local terms energy: -149.753796
where:
bonds (distance) C4'-P energy: -30.716
bonds (distance) P-C4' energy: -35.229
flat angles C4'-P-C4' energy: -30.420
flat angles P-C4'-P energy: -20.312
tors. eta vs tors. theta energy: -33.076
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: 3
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -462.799100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.799100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.451828 (E_RNA)
where:
Base-Base interactions energy: -331.915
where: short stacking energy: -137.315
Base-Backbone interact. energy: -0.765
local terms energy: -130.772433
where:
bonds (distance) C4'-P energy: -20.674
bonds (distance) P-C4' energy: -23.578
flat angles C4'-P-C4' energy: -34.516
flat angles P-C4'-P energy: -18.113
tors. eta vs tors. theta energy: -33.892
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: 6
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -448.032396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.032396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.519866 (E_RNA)
where:
Base-Base interactions energy: -310.912
where: short stacking energy: -114.420
Base-Backbone interact. energy: -1.113
local terms energy: -139.494924
where:
bonds (distance) C4'-P energy: -23.103
bonds (distance) P-C4' energy: -33.571
flat angles C4'-P-C4' energy: -29.399
flat angles P-C4'-P energy: -22.255
tors. eta vs tors. theta energy: -31.166
Dist. restrs. and SS energy: 3.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -405.491943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.491943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.094061 (E_RNA)
where:
Base-Base interactions energy: -287.709
where: short stacking energy: -116.373
Base-Backbone interact. energy: -1.129
local terms energy: -117.256117
where:
bonds (distance) C4'-P energy: -22.093
bonds (distance) P-C4' energy: -26.272
flat angles C4'-P-C4' energy: -26.130
flat angles P-C4'-P energy: -15.875
tors. eta vs tors. theta energy: -26.886
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -560.375891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.375891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.623607 (E_RNA)
where:
Base-Base interactions energy: -389.149
where: short stacking energy: -149.709
Base-Backbone interact. energy: -0.042
local terms energy: -171.433251
where:
bonds (distance) C4'-P energy: -35.301
bonds (distance) P-C4' energy: -36.542
flat angles C4'-P-C4' energy: -34.567
flat angles P-C4'-P energy: -22.358
tors. eta vs tors. theta energy: -42.665
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -531.597035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.597035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.040727 (E_RNA)
where:
Base-Base interactions energy: -363.599
where: short stacking energy: -148.084
Base-Backbone interact. energy: -1.933
local terms energy: -166.508622
where:
bonds (distance) C4'-P energy: -34.870
bonds (distance) P-C4' energy: -33.927
flat angles C4'-P-C4' energy: -28.892
flat angles P-C4'-P energy: -26.401
tors. eta vs tors. theta energy: -42.417
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -527.895750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.895750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.455108 (E_RNA)
where:
Base-Base interactions energy: -363.127
where: short stacking energy: -147.796
Base-Backbone interact. energy: -0.608
local terms energy: -164.720192
where:
bonds (distance) C4'-P energy: -34.145
bonds (distance) P-C4' energy: -32.686
flat angles C4'-P-C4' energy: -35.504
flat angles P-C4'-P energy: -18.740
tors. eta vs tors. theta energy: -43.645
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: 9
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -525.161594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.161594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.651393 (E_RNA)
where:
Base-Base interactions energy: -363.981
where: short stacking energy: -145.138
Base-Backbone interact. energy: -1.667
local terms energy: -160.002817
where:
bonds (distance) C4'-P energy: -28.969
bonds (distance) P-C4' energy: -34.380
flat angles C4'-P-C4' energy: -35.722
flat angles P-C4'-P energy: -20.473
tors. eta vs tors. theta energy: -40.459
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: 10
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -499.368559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.368559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.981970 (E_RNA)
where:
Base-Base interactions energy: -343.239
where: short stacking energy: -137.577
Base-Backbone interact. energy: -0.806
local terms energy: -155.937115
where:
bonds (distance) C4'-P energy: -30.986
bonds (distance) P-C4' energy: -31.508
flat angles C4'-P-C4' energy: -31.680
flat angles P-C4'-P energy: -25.630
tors. eta vs tors. theta energy: -36.133
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: 6, replica: 4
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -482.746981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.746981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.741982 (E_RNA)
where:
Base-Base interactions energy: -332.899
where: short stacking energy: -138.284
Base-Backbone interact. energy: 1.291
local terms energy: -152.133984
where:
bonds (distance) C4'-P energy: -25.422
bonds (distance) P-C4' energy: -25.566
flat angles C4'-P-C4' energy: -33.923
flat angles P-C4'-P energy: -23.175
tors. eta vs tors. theta energy: -44.049
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: 7, replica: 7
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -475.049501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.049501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.177732 (E_RNA)
where:
Base-Base interactions energy: -322.320
where: short stacking energy: -128.746
Base-Backbone interact. energy: -2.184
local terms energy: -150.673400
where:
bonds (distance) C4'-P energy: -29.732
bonds (distance) P-C4' energy: -27.555
flat angles C4'-P-C4' energy: -35.473
flat angles P-C4'-P energy: -20.823
tors. eta vs tors. theta energy: -37.090
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: 8, replica: 3
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -464.009155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.009155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.715750 (E_RNA)
where:
Base-Base interactions energy: -339.790
where: short stacking energy: -143.227
Base-Backbone interact. energy: -0.178
local terms energy: -124.747660
where:
bonds (distance) C4'-P energy: -21.097
bonds (distance) P-C4' energy: -24.426
flat angles C4'-P-C4' energy: -29.119
flat angles P-C4'-P energy: -13.618
tors. eta vs tors. theta energy: -36.487
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: 6
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -446.877856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.877856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.197601 (E_RNA)
where:
Base-Base interactions energy: -312.545
where: short stacking energy: -122.236
Base-Backbone interact. energy: -1.112
local terms energy: -134.540724
where:
bonds (distance) C4'-P energy: -27.183
bonds (distance) P-C4' energy: -24.605
flat angles C4'-P-C4' energy: -27.945
flat angles P-C4'-P energy: -20.296
tors. eta vs tors. theta energy: -34.512
Dist. restrs. and SS energy: 1.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -381.318959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.318959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.608090 (E_RNA)
where:
Base-Base interactions energy: -271.355
where: short stacking energy: -103.132
Base-Backbone interact. energy: -0.423
local terms energy: -111.830096
where:
bonds (distance) C4'-P energy: -23.321
bonds (distance) P-C4' energy: -25.679
flat angles C4'-P-C4' energy: -28.613
flat angles P-C4'-P energy: -14.417
tors. eta vs tors. theta energy: -19.800
Dist. restrs. and SS energy: 2.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -555.254840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.254840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.272449 (E_RNA)
where:
Base-Base interactions energy: -382.320
where: short stacking energy: -157.109
Base-Backbone interact. energy: -1.071
local terms energy: -171.881419
where:
bonds (distance) C4'-P energy: -33.588
bonds (distance) P-C4' energy: -34.976
flat angles C4'-P-C4' energy: -38.153
flat angles P-C4'-P energy: -20.116
tors. eta vs tors. theta energy: -45.048
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: 2, replica: 5
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -547.466024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.466024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.020159 (E_RNA)
where:
Base-Base interactions energy: -361.842
where: short stacking energy: -152.796
Base-Backbone interact. energy: -0.428
local terms energy: -185.750149
where:
bonds (distance) C4'-P energy: -35.237
bonds (distance) P-C4' energy: -39.234
flat angles C4'-P-C4' energy: -40.377
flat angles P-C4'-P energy: -24.014
tors. eta vs tors. theta energy: -46.887
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -519.421579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.421579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.902604 (E_RNA)
where:
Base-Base interactions energy: -362.223
where: short stacking energy: -149.260
Base-Backbone interact. energy: -0.678
local terms energy: -157.001851
where:
bonds (distance) C4'-P energy: -24.721
bonds (distance) P-C4' energy: -29.907
flat angles C4'-P-C4' energy: -37.922
flat angles P-C4'-P energy: -26.108
tors. eta vs tors. theta energy: -38.344
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: 9
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -533.199171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.199171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.480938 (E_RNA)
where:
Base-Base interactions energy: -371.247
where: short stacking energy: -149.317
Base-Backbone interact. energy: 0.117
local terms energy: -162.351375
where:
bonds (distance) C4'-P energy: -33.258
bonds (distance) P-C4' energy: -32.623
flat angles C4'-P-C4' energy: -33.946
flat angles P-C4'-P energy: -20.559
tors. eta vs tors. theta energy: -41.965
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -508.188022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.188022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.178130 (E_RNA)
where:
Base-Base interactions energy: -349.625
where: short stacking energy: -135.364
Base-Backbone interact. energy: 0.540
local terms energy: -160.093210
where:
bonds (distance) C4'-P energy: -33.965
bonds (distance) P-C4' energy: -34.274
flat angles C4'-P-C4' energy: -29.452
flat angles P-C4'-P energy: -20.782
tors. eta vs tors. theta energy: -41.621
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: 6, replica: 4
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -498.521289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.521289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.058239 (E_RNA)
where:
Base-Base interactions energy: -337.572
where: short stacking energy: -137.633
Base-Backbone interact. energy: -1.750
local terms energy: -159.736670
where:
bonds (distance) C4'-P energy: -30.597
bonds (distance) P-C4' energy: -31.502
flat angles C4'-P-C4' energy: -33.785
flat angles P-C4'-P energy: -26.587
tors. eta vs tors. theta energy: -37.266
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -468.549359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.549359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.203793 (E_RNA)
where:
Base-Base interactions energy: -317.851
where: short stacking energy: -116.496
Base-Backbone interact. energy: -0.534
local terms energy: -150.818732
where:
bonds (distance) C4'-P energy: -34.728
bonds (distance) P-C4' energy: -32.217
flat angles C4'-P-C4' energy: -33.490
flat angles P-C4'-P energy: -16.370
tors. eta vs tors. theta energy: -34.013
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -457.967797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.967797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.167074 (E_RNA)
where:
Base-Base interactions energy: -323.346
where: short stacking energy: -126.557
Base-Backbone interact. energy: -0.548
local terms energy: -134.272903
where:
bonds (distance) C4'-P energy: -23.345
bonds (distance) P-C4' energy: -32.541
flat angles C4'-P-C4' energy: -26.740
flat angles P-C4'-P energy: -20.165
tors. eta vs tors. theta energy: -31.482
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: 6
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -438.839227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.839227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.131026 (E_RNA)
where:
Base-Base interactions energy: -308.973
where: short stacking energy: -120.222
Base-Backbone interact. energy: -1.642
local terms energy: -128.515852
where:
bonds (distance) C4'-P energy: -22.986
bonds (distance) P-C4' energy: -25.875
flat angles C4'-P-C4' energy: -28.691
flat angles P-C4'-P energy: -20.579
tors. eta vs tors. theta energy: -30.384
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: 10, replica: 2
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -398.471994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.471994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.010870 (E_RNA)
where:
Base-Base interactions energy: -269.961
where: short stacking energy: -100.746
Base-Backbone interact. energy: -0.301
local terms energy: -128.748076
where:
bonds (distance) C4'-P energy: -26.887
bonds (distance) P-C4' energy: -27.671
flat angles C4'-P-C4' energy: -30.330
flat angles P-C4'-P energy: -17.173
tors. eta vs tors. theta energy: -26.687
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: 5
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -565.102586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.102586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.596079 (E_RNA)
where:
Base-Base interactions energy: -387.253
where: short stacking energy: -155.917
Base-Backbone interact. energy: -0.205
local terms energy: -178.137790
where:
bonds (distance) C4'-P energy: -34.098
bonds (distance) P-C4' energy: -37.717
flat angles C4'-P-C4' energy: -39.531
flat angles P-C4'-P energy: -24.749
tors. eta vs tors. theta energy: -42.044
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: 300
Temperature: 0.950000
Total energy: -528.645161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.645161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.964688 (E_RNA)
where:
Base-Base interactions energy: -369.296
where: short stacking energy: -142.023
Base-Backbone interact. energy: 0.372
local terms energy: -160.040298
where:
bonds (distance) C4'-P energy: -32.712
bonds (distance) P-C4' energy: -34.135
flat angles C4'-P-C4' energy: -35.569
flat angles P-C4'-P energy: -19.081
tors. eta vs tors. theta energy: -38.542
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -522.836471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.836471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.068025 (E_RNA)
where:
Base-Base interactions energy: -357.728
where: short stacking energy: -138.715
Base-Backbone interact. energy: -2.509
local terms energy: -162.830711
where:
bonds (distance) C4'-P energy: -35.126
bonds (distance) P-C4' energy: -34.076
flat angles C4'-P-C4' energy: -33.683
flat angles P-C4'-P energy: -20.905
tors. eta vs tors. theta energy: -39.041
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: 1
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -501.547571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.547571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.870727 (E_RNA)
where:
Base-Base interactions energy: -354.240
where: short stacking energy: -146.235
Base-Backbone interact. energy: -0.665
local terms energy: -146.966086
where:
bonds (distance) C4'-P energy: -29.218
bonds (distance) P-C4' energy: -29.796
flat angles C4'-P-C4' energy: -34.843
flat angles P-C4'-P energy: -19.446
tors. eta vs tors. theta energy: -33.664
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: 4
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -511.989670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.989670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.423105 (E_RNA)
where:
Base-Base interactions energy: -343.942
where: short stacking energy: -148.071
Base-Backbone interact. energy: -0.920
local terms energy: -167.561246
where:
bonds (distance) C4'-P energy: -32.469
bonds (distance) P-C4' energy: -35.240
flat angles C4'-P-C4' energy: -32.552
flat angles P-C4'-P energy: -26.079
tors. eta vs tors. theta energy: -41.222
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: 10
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -503.743804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.743804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.024189 (E_RNA)
where:
Base-Base interactions energy: -355.780
where: short stacking energy: -143.253
Base-Backbone interact. energy: 3.088
local terms energy: -151.332305
where:
bonds (distance) C4'-P energy: -31.859
bonds (distance) P-C4' energy: -30.679
flat angles C4'-P-C4' energy: -30.029
flat angles P-C4'-P energy: -18.277
tors. eta vs tors. theta energy: -40.488
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -488.099778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.099778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.398341 (E_RNA)
where:
Base-Base interactions energy: -347.271
where: short stacking energy: -130.831
Base-Backbone interact. energy: -0.145
local terms energy: -140.982603
where:
bonds (distance) C4'-P energy: -24.799
bonds (distance) P-C4' energy: -30.803
flat angles C4'-P-C4' energy: -33.089
flat angles P-C4'-P energy: -20.465
tors. eta vs tors. theta energy: -31.826
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: 8, replica: 7
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -453.835472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.835472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.628867 (E_RNA)
where:
Base-Base interactions energy: -313.174
where: short stacking energy: -118.759
Base-Backbone interact. energy: -1.077
local terms energy: -140.377660
where:
bonds (distance) C4'-P energy: -26.890
bonds (distance) P-C4' energy: -31.915
flat angles C4'-P-C4' energy: -28.015
flat angles P-C4'-P energy: -22.593
tors. eta vs tors. theta energy: -30.965
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: 9, replica: 2
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -429.208737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.208737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.689346 (E_RNA)
where:
Base-Base interactions energy: -293.875
where: short stacking energy: -112.374
Base-Backbone interact. energy: -1.765
local terms energy: -134.049207
where:
bonds (distance) C4'-P energy: -19.347
bonds (distance) P-C4' energy: -32.742
flat angles C4'-P-C4' energy: -28.488
flat angles P-C4'-P energy: -17.145
tors. eta vs tors. theta energy: -36.327
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -446.195149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.195149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.052378 (E_RNA)
where:
Base-Base interactions energy: -310.800
where: short stacking energy: -121.816
Base-Backbone interact. energy: -1.194
local terms energy: -135.058509
where:
bonds (distance) C4'-P energy: -21.617
bonds (distance) P-C4' energy: -26.048
flat angles C4'-P-C4' energy: -30.753
flat angles P-C4'-P energy: -24.977
tors. eta vs tors. theta energy: -31.664
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -554.577384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.577384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.149354 (E_RNA)
where:
Base-Base interactions energy: -382.991
where: short stacking energy: -146.476
Base-Backbone interact. energy: -1.576
local terms energy: -170.581986
where:
bonds (distance) C4'-P energy: -28.581
bonds (distance) P-C4' energy: -37.666
flat angles C4'-P-C4' energy: -35.611
flat angles P-C4'-P energy: -27.550
tors. eta vs tors. theta energy: -41.174
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -534.033310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.033310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.704349 (E_RNA)
where:
Base-Base interactions energy: -366.186
where: short stacking energy: -139.013
Base-Backbone interact. energy: -1.250
local terms energy: -167.267831
where:
bonds (distance) C4'-P energy: -32.969
bonds (distance) P-C4' energy: -34.373
flat angles C4'-P-C4' energy: -34.500
flat angles P-C4'-P energy: -19.689
tors. eta vs tors. theta energy: -45.737
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: 3, replica: 9
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -517.672964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.672964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.932999 (E_RNA)
where:
Base-Base interactions energy: -365.441
where: short stacking energy: -139.721
Base-Backbone interact. energy: -0.402
local terms energy: -152.090566
where:
bonds (distance) C4'-P energy: -29.590
bonds (distance) P-C4' energy: -34.618
flat angles C4'-P-C4' energy: -34.162
flat angles P-C4'-P energy: -21.722
tors. eta vs tors. theta energy: -31.998
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: 1
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -505.713094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.713094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.941063 (E_RNA)
where:
Base-Base interactions energy: -345.575
where: short stacking energy: -142.759
Base-Backbone interact. energy: -0.444
local terms energy: -159.921933
where:
bonds (distance) C4'-P energy: -28.482
bonds (distance) P-C4' energy: -31.748
flat angles C4'-P-C4' energy: -38.417
flat angles P-C4'-P energy: -23.657
tors. eta vs tors. theta energy: -37.618
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -518.718120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.718120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.432252 (E_RNA)
where:
Base-Base interactions energy: -358.025
where: short stacking energy: -150.998
Base-Backbone interact. energy: -1.351
local terms energy: -160.056341
where:
bonds (distance) C4'-P energy: -30.257
bonds (distance) P-C4' energy: -35.211
flat angles C4'-P-C4' energy: -34.213
flat angles P-C4'-P energy: -20.065
tors. eta vs tors. theta energy: -40.310
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: 6, replica: 3
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -476.152424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.152424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.275410 (E_RNA)
where:
Base-Base interactions energy: -326.114
where: short stacking energy: -136.957
Base-Backbone interact. energy: 3.320
local terms energy: -153.482191
where:
bonds (distance) C4'-P energy: -29.510
bonds (distance) P-C4' energy: -29.187
flat angles C4'-P-C4' energy: -35.773
flat angles P-C4'-P energy: -19.471
tors. eta vs tors. theta energy: -39.541
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: 10
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -487.576781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.576781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.459325 (E_RNA)
where:
Base-Base interactions energy: -348.138
where: short stacking energy: -134.420
Base-Backbone interact. energy: -0.265
local terms energy: -140.055531
where:
bonds (distance) C4'-P energy: -22.548
bonds (distance) P-C4' energy: -27.963
flat angles C4'-P-C4' energy: -33.282
flat angles P-C4'-P energy: -12.366
tors. eta vs tors. theta energy: -43.897
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: 7
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -457.241882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.241882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.001168 (E_RNA)
where:
Base-Base interactions energy: -328.501
where: short stacking energy: -123.544
Base-Backbone interact. energy: -0.252
local terms energy: -129.247684
where:
bonds (distance) C4'-P energy: -29.147
bonds (distance) P-C4' energy: -26.909
flat angles C4'-P-C4' energy: -28.725
flat angles P-C4'-P energy: -12.409
tors. eta vs tors. theta energy: -32.057
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: 9, replica: 2
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -427.580756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.580756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.886754 (E_RNA)
where:
Base-Base interactions energy: -292.670
where: short stacking energy: -111.147
Base-Backbone interact. energy: -0.178
local terms energy: -135.038218
where:
bonds (distance) C4'-P energy: -21.880
bonds (distance) P-C4' energy: -30.760
flat angles C4'-P-C4' energy: -31.017
flat angles P-C4'-P energy: -24.871
tors. eta vs tors. theta energy: -26.511
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: 10, replica: 6
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -431.121565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.121565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.953741 (E_RNA)
where:
Base-Base interactions energy: -312.356
where: short stacking energy: -126.262
Base-Backbone interact. energy: -0.670
local terms energy: -118.927906
where:
bonds (distance) C4'-P energy: -24.012
bonds (distance) P-C4' energy: -17.760
flat angles C4'-P-C4' energy: -30.923
flat angles P-C4'-P energy: -13.097
tors. eta vs tors. theta energy: -33.137
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: 1, replica: 5
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -564.059096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.059096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.197965 (E_RNA)
where:
Base-Base interactions energy: -380.134
where: short stacking energy: -162.563
Base-Backbone interact. energy: -0.665
local terms energy: -183.398049
where:
bonds (distance) C4'-P energy: -35.805
bonds (distance) P-C4' energy: -39.465
flat angles C4'-P-C4' energy: -36.982
flat angles P-C4'-P energy: -25.908
tors. eta vs tors. theta energy: -45.238
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: 302
Temperature: 0.950000
Total energy: -536.295613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.295613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.529778 (E_RNA)
where:
Base-Base interactions energy: -371.794
where: short stacking energy: -150.833
Base-Backbone interact. energy: -1.471
local terms energy: -163.264720
where:
bonds (distance) C4'-P energy: -34.070
bonds (distance) P-C4' energy: -38.109
flat angles C4'-P-C4' energy: -33.319
flat angles P-C4'-P energy: -15.911
tors. eta vs tors. theta energy: -41.856
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: 9
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -536.565673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.565673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.784244 (E_RNA)
where:
Base-Base interactions energy: -385.232
where: short stacking energy: -158.198
Base-Backbone interact. energy: 2.338
local terms energy: -153.890187
where:
bonds (distance) C4'-P energy: -20.106
bonds (distance) P-C4' energy: -33.685
flat angles C4'-P-C4' energy: -33.311
flat angles P-C4'-P energy: -25.751
tors. eta vs tors. theta energy: -41.037
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: 1
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -504.330574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.330574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.091703 (E_RNA)
where:
Base-Base interactions energy: -350.040
where: short stacking energy: -133.393
Base-Backbone interact. energy: -2.479
local terms energy: -152.572560
where:
bonds (distance) C4'-P energy: -36.889
bonds (distance) P-C4' energy: -23.336
flat angles C4'-P-C4' energy: -33.783
flat angles P-C4'-P energy: -21.680
tors. eta vs tors. theta energy: -36.885
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -497.235505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.235505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.597518 (E_RNA)
where:
Base-Base interactions energy: -347.753
where: short stacking energy: -136.679
Base-Backbone interact. energy: -0.702
local terms energy: -149.142512
where:
bonds (distance) C4'-P energy: -30.733
bonds (distance) P-C4' energy: -30.408
flat angles C4'-P-C4' energy: -30.829
flat angles P-C4'-P energy: -23.592
tors. eta vs tors. theta energy: -33.581
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: 4
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -506.520659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.520659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.857202 (E_RNA)
where:
Base-Base interactions energy: -354.568
where: short stacking energy: -145.801
Base-Backbone interact. energy: 0.419
local terms energy: -152.708166
where:
bonds (distance) C4'-P energy: -33.039
bonds (distance) P-C4' energy: -25.954
flat angles C4'-P-C4' energy: -36.143
flat angles P-C4'-P energy: -15.701
tors. eta vs tors. theta energy: -41.871
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: 7, replica: 10
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -473.565378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.565378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.828914 (E_RNA)
where:
Base-Base interactions energy: -333.573
where: short stacking energy: -131.140
Base-Backbone interact. energy: 1.976
local terms energy: -142.231786
where:
bonds (distance) C4'-P energy: -25.060
bonds (distance) P-C4' energy: -32.137
flat angles C4'-P-C4' energy: -31.236
flat angles P-C4'-P energy: -13.623
tors. eta vs tors. theta energy: -40.176
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -465.928073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.928073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.522192 (E_RNA)
where:
Base-Base interactions energy: -319.538
where: short stacking energy: -117.249
Base-Backbone interact. energy: -0.793
local terms energy: -146.190663
where:
bonds (distance) C4'-P energy: -31.901
bonds (distance) P-C4' energy: -32.279
flat angles C4'-P-C4' energy: -27.679
flat angles P-C4'-P energy: -18.326
tors. eta vs tors. theta energy: -36.006
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: 6
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -438.341564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.341564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.819513 (E_RNA)
where:
Base-Base interactions energy: -312.599
where: short stacking energy: -124.007
Base-Backbone interact. energy: -1.012
local terms energy: -125.208343
where:
bonds (distance) C4'-P energy: -27.424
bonds (distance) P-C4' energy: -24.539
flat angles C4'-P-C4' energy: -23.212
flat angles P-C4'-P energy: -18.787
tors. eta vs tors. theta energy: -31.246
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -429.242345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.242345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.756597 (E_RNA)
where:
Base-Base interactions energy: -299.277
where: short stacking energy: -115.901
Base-Backbone interact. energy: 0.148
local terms energy: -131.627631
where:
bonds (distance) C4'-P energy: -27.857
bonds (distance) P-C4' energy: -20.405
flat angles C4'-P-C4' energy: -30.849
flat angles P-C4'-P energy: -25.680
tors. eta vs tors. theta energy: -26.836
Dist. restrs. and SS energy: 1.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -546.997428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.997428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.592669 (E_RNA)
where:
Base-Base interactions energy: -376.478
where: short stacking energy: -151.351
Base-Backbone interact. energy: 0.632
local terms energy: -171.746888
where:
bonds (distance) C4'-P energy: -28.829
bonds (distance) P-C4' energy: -29.869
flat angles C4'-P-C4' energy: -35.997
flat angles P-C4'-P energy: -31.003
tors. eta vs tors. theta energy: -46.049
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: 8
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -538.114347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.114347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.023882 (E_RNA)
where:
Base-Base interactions energy: -364.439
where: short stacking energy: -147.037
Base-Backbone interact. energy: -0.980
local terms energy: -173.605333
where:
bonds (distance) C4'-P energy: -34.637
bonds (distance) P-C4' energy: -31.904
flat angles C4'-P-C4' energy: -42.358
flat angles P-C4'-P energy: -19.730
tors. eta vs tors. theta energy: -44.976
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -526.433808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.433808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.536567 (E_RNA)
where:
Base-Base interactions energy: -363.192
where: short stacking energy: -145.126
Base-Backbone interact. energy: -1.903
local terms energy: -161.442181
where:
bonds (distance) C4'-P energy: -34.876
bonds (distance) P-C4' energy: -30.352
flat angles C4'-P-C4' energy: -32.580
flat angles P-C4'-P energy: -22.971
tors. eta vs tors. theta energy: -40.663
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: 4, replica: 3
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -508.993309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.993309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.198331 (E_RNA)
where:
Base-Base interactions energy: -353.730
where: short stacking energy: -129.477
Base-Backbone interact. energy: -0.730
local terms energy: -154.738233
where:
bonds (distance) C4'-P energy: -32.145
bonds (distance) P-C4' energy: -32.229
flat angles C4'-P-C4' energy: -28.270
flat angles P-C4'-P energy: -25.503
tors. eta vs tors. theta energy: -36.592
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: 1
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -492.318252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.318252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.655131 (E_RNA)
where:
Base-Base interactions energy: -348.682
where: short stacking energy: -141.177
Base-Backbone interact. energy: -0.625
local terms energy: -143.348128
where:
bonds (distance) C4'-P energy: -28.311
bonds (distance) P-C4' energy: -30.495
flat angles C4'-P-C4' energy: -33.139
flat angles P-C4'-P energy: -16.134
tors. eta vs tors. theta energy: -35.269
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -503.990000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.990000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.209542 (E_RNA)
where:
Base-Base interactions energy: -352.316
where: short stacking energy: -138.268
Base-Backbone interact. energy: -0.668
local terms energy: -151.225436
where:
bonds (distance) C4'-P energy: -26.129
bonds (distance) P-C4' energy: -30.131
flat angles C4'-P-C4' energy: -35.773
flat angles P-C4'-P energy: -19.122
tors. eta vs tors. theta energy: -40.070
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: 7, replica: 10
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -464.156275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.156275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.952437 (E_RNA)
where:
Base-Base interactions energy: -330.415
where: short stacking energy: -131.476
Base-Backbone interact. energy: -0.303
local terms energy: -134.234996
where:
bonds (distance) C4'-P energy: -28.286
bonds (distance) P-C4' energy: -20.412
flat angles C4'-P-C4' energy: -32.853
flat angles P-C4'-P energy: -16.006
tors. eta vs tors. theta energy: -36.678
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -450.141487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.141487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.936336 (E_RNA)
where:
Base-Base interactions energy: -326.222
where: short stacking energy: -118.465
Base-Backbone interact. energy: -0.533
local terms energy: -124.180716
where:
bonds (distance) C4'-P energy: -25.590
bonds (distance) P-C4' energy: -36.121
flat angles C4'-P-C4' energy: -30.445
flat angles P-C4'-P energy: -4.875
tors. eta vs tors. theta energy: -27.148
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: 6
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -452.062975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.062975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.478190 (E_RNA)
where:
Base-Base interactions energy: -306.001
where: short stacking energy: -119.530
Base-Backbone interact. energy: -1.373
local terms energy: -145.104099
where:
bonds (distance) C4'-P energy: -32.217
bonds (distance) P-C4' energy: -26.736
flat angles C4'-P-C4' energy: -24.311
flat angles P-C4'-P energy: -21.325
tors. eta vs tors. theta energy: -40.514
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -424.370166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.370166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.276338 (E_RNA)
where:
Base-Base interactions energy: -310.068
where: short stacking energy: -122.366
Base-Backbone interact. energy: -0.739
local terms energy: -114.468815
where:
bonds (distance) C4'-P energy: -20.629
bonds (distance) P-C4' energy: -28.199
flat angles C4'-P-C4' energy: -33.506
flat angles P-C4'-P energy: -11.454
tors. eta vs tors. theta energy: -20.681
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -563.080681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.080681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.493263 (E_RNA)
where:
Base-Base interactions energy: -388.196
where: short stacking energy: -164.663
Base-Backbone interact. energy: -0.565
local terms energy: -174.732881
where:
bonds (distance) C4'-P energy: -34.756
bonds (distance) P-C4' energy: -32.624
flat angles C4'-P-C4' energy: -37.969
flat angles P-C4'-P energy: -22.439
tors. eta vs tors. theta energy: -46.944
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -545.730780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.730780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.400895 (E_RNA)
where:
Base-Base interactions energy: -376.278
where: short stacking energy: -151.219
Base-Backbone interact. energy: -0.860
local terms energy: -170.262555
where:
bonds (distance) C4'-P energy: -36.339
bonds (distance) P-C4' energy: -28.071
flat angles C4'-P-C4' energy: -36.971
flat angles P-C4'-P energy: -17.745
tors. eta vs tors. theta energy: -51.136
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -528.176295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.176295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.334711 (E_RNA)
where:
Base-Base interactions energy: -365.396
where: short stacking energy: -151.373
Base-Backbone interact. energy: -1.344
local terms energy: -161.594615
where:
bonds (distance) C4'-P energy: -35.349
bonds (distance) P-C4' energy: -33.514
flat angles C4'-P-C4' energy: -34.601
flat angles P-C4'-P energy: -21.457
tors. eta vs tors. theta energy: -36.674
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -521.383747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.383747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.596849 (E_RNA)
where:
Base-Base interactions energy: -354.472
where: short stacking energy: -145.996
Base-Backbone interact. energy: -0.122
local terms energy: -167.002043
where:
bonds (distance) C4'-P energy: -36.526
bonds (distance) P-C4' energy: -31.996
flat angles C4'-P-C4' energy: -34.379
flat angles P-C4'-P energy: -20.496
tors. eta vs tors. theta energy: -43.605
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: 5, replica: 1
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -501.194040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.194040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.461239 (E_RNA)
where:
Base-Base interactions energy: -340.705
where: short stacking energy: -139.590
Base-Backbone interact. energy: -0.962
local terms energy: -159.793467
where:
bonds (distance) C4'-P energy: -36.457
bonds (distance) P-C4' energy: -33.032
flat angles C4'-P-C4' energy: -30.766
flat angles P-C4'-P energy: -20.115
tors. eta vs tors. theta energy: -39.423
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -481.320770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.320770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.766340 (E_RNA)
where:
Base-Base interactions energy: -342.256
where: short stacking energy: -131.206
Base-Backbone interact. energy: 0.076
local terms energy: -139.586603
where:
bonds (distance) C4'-P energy: -24.466
bonds (distance) P-C4' energy: -27.253
flat angles C4'-P-C4' energy: -32.268
flat angles P-C4'-P energy: -16.163
tors. eta vs tors. theta energy: -39.437
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: 10
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -487.843856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.843856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.740033 (E_RNA)
where:
Base-Base interactions energy: -335.062
where: short stacking energy: -139.659
Base-Backbone interact. energy: -0.790
local terms energy: -152.887838
where:
bonds (distance) C4'-P energy: -28.424
bonds (distance) P-C4' energy: -36.761
flat angles C4'-P-C4' energy: -32.286
flat angles P-C4'-P energy: -18.098
tors. eta vs tors. theta energy: -37.319
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -469.501895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.501895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.712571 (E_RNA)
where:
Base-Base interactions energy: -324.003
where: short stacking energy: -130.152
Base-Backbone interact. energy: -1.051
local terms energy: -144.658062
where:
bonds (distance) C4'-P energy: -18.446
bonds (distance) P-C4' energy: -33.109
flat angles C4'-P-C4' energy: -31.963
flat angles P-C4'-P energy: -23.114
tors. eta vs tors. theta energy: -38.027
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: 9, replica: 2
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -429.013161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.013161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.500764 (E_RNA)
where:
Base-Base interactions energy: -302.889
where: short stacking energy: -109.066
Base-Backbone interact. energy: -0.444
local terms energy: -126.167770
where:
bonds (distance) C4'-P energy: -26.805
bonds (distance) P-C4' energy: -31.323
flat angles C4'-P-C4' energy: -30.442
flat angles P-C4'-P energy: -6.238
tors. eta vs tors. theta energy: -31.360
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -434.111382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.111382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.483947 (E_RNA)
where:
Base-Base interactions energy: -302.745
where: short stacking energy: -112.635
Base-Backbone interact. energy: -0.275
local terms energy: -131.463547
where:
bonds (distance) C4'-P energy: -21.527
bonds (distance) P-C4' energy: -33.066
flat angles C4'-P-C4' energy: -29.869
flat angles P-C4'-P energy: -20.409
tors. eta vs tors. theta energy: -26.592
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: 5
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -549.039276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.039276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.140893 (E_RNA)
where:
Base-Base interactions energy: -381.562
where: short stacking energy: -166.162
Base-Backbone interact. energy: -0.137
local terms energy: -167.442170
where:
bonds (distance) C4'-P energy: -30.737
bonds (distance) P-C4' energy: -34.968
flat angles C4'-P-C4' energy: -35.627
flat angles P-C4'-P energy: -22.748
tors. eta vs tors. theta energy: -43.362
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: 305
Temperature: 0.950000
Total energy: -527.353646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.353646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.067996 (E_RNA)
where:
Base-Base interactions energy: -367.746
where: short stacking energy: -146.754
Base-Backbone interact. energy: -0.337
local terms energy: -159.984952
where:
bonds (distance) C4'-P energy: -27.330
bonds (distance) P-C4' energy: -35.860
flat angles C4'-P-C4' energy: -31.539
flat angles P-C4'-P energy: -20.537
tors. eta vs tors. theta energy: -44.719
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: 9
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -516.144180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.144180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.438268 (E_RNA)
where:
Base-Base interactions energy: -359.888
where: short stacking energy: -146.334
Base-Backbone interact. energy: 1.980
local terms energy: -158.529992
where:
bonds (distance) C4'-P energy: -33.886
bonds (distance) P-C4' energy: -36.823
flat angles C4'-P-C4' energy: -34.671
flat angles P-C4'-P energy: -18.556
tors. eta vs tors. theta energy: -34.595
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: 1
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -512.799187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.799187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.554060 (E_RNA)
where:
Base-Base interactions energy: -359.981
where: short stacking energy: -143.035
Base-Backbone interact. energy: -0.577
local terms energy: -152.996475
where:
bonds (distance) C4'-P energy: -28.898
bonds (distance) P-C4' energy: -27.909
flat angles C4'-P-C4' energy: -33.983
flat angles P-C4'-P energy: -15.632
tors. eta vs tors. theta energy: -46.575
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: 5, replica: 3
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -493.031188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.031188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.429444 (E_RNA)
where:
Base-Base interactions energy: -336.620
where: short stacking energy: -138.508
Base-Backbone interact. energy: -0.936
local terms energy: -155.873261
where:
bonds (distance) C4'-P energy: -36.691
bonds (distance) P-C4' energy: -31.159
flat angles C4'-P-C4' energy: -28.834
flat angles P-C4'-P energy: -19.237
tors. eta vs tors. theta energy: -39.952
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -503.388682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.388682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.689262 (E_RNA)
where:
Base-Base interactions energy: -352.654
where: short stacking energy: -135.285
Base-Backbone interact. energy: -0.806
local terms energy: -150.228818
where:
bonds (distance) C4'-P energy: -29.488
bonds (distance) P-C4' energy: -31.600
flat angles C4'-P-C4' energy: -35.506
flat angles P-C4'-P energy: -18.577
tors. eta vs tors. theta energy: -35.058
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: 10
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -474.034103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.034103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.664803 (E_RNA)
where:
Base-Base interactions energy: -327.852
where: short stacking energy: -128.469
Base-Backbone interact. energy: -0.472
local terms energy: -147.340691
where:
bonds (distance) C4'-P energy: -33.190
bonds (distance) P-C4' energy: -28.901
flat angles C4'-P-C4' energy: -39.330
flat angles P-C4'-P energy: -6.011
tors. eta vs tors. theta energy: -39.909
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -458.515376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.515376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.152014 (E_RNA)
where:
Base-Base interactions energy: -311.583
where: short stacking energy: -124.486
Base-Backbone interact. energy: -1.029
local terms energy: -146.539608
where:
bonds (distance) C4'-P energy: -25.608
bonds (distance) P-C4' energy: -35.029
flat angles C4'-P-C4' energy: -35.115
flat angles P-C4'-P energy: -16.782
tors. eta vs tors. theta energy: -34.005
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: 9, replica: 2
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -420.311612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.311612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.440013 (E_RNA)
where:
Base-Base interactions energy: -307.713
where: short stacking energy: -121.250
Base-Backbone interact. energy: 0.786
local terms energy: -115.512674
where:
bonds (distance) C4'-P energy: -25.208
bonds (distance) P-C4' energy: -20.401
flat angles C4'-P-C4' energy: -25.059
flat angles P-C4'-P energy: -15.907
tors. eta vs tors. theta energy: -28.937
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -425.189669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.189669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.667192 (E_RNA)
where:
Base-Base interactions energy: -295.010
where: short stacking energy: -105.821
Base-Backbone interact. energy: -0.787
local terms energy: -129.870394
where:
bonds (distance) C4'-P energy: -22.045
bonds (distance) P-C4' energy: -30.431
flat angles C4'-P-C4' energy: -28.868
flat angles P-C4'-P energy: -23.919
tors. eta vs tors. theta energy: -24.608
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: 5
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -538.635218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.635218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.780953 (E_RNA)
where:
Base-Base interactions energy: -364.178
where: short stacking energy: -156.594
Base-Backbone interact. energy: -0.376
local terms energy: -174.226627
where:
bonds (distance) C4'-P energy: -28.435
bonds (distance) P-C4' energy: -35.421
flat angles C4'-P-C4' energy: -37.743
flat angles P-C4'-P energy: -27.415
tors. eta vs tors. theta energy: -45.212
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -532.779681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.779681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.422990 (E_RNA)
where:
Base-Base interactions energy: -368.284
where: short stacking energy: -153.047
Base-Backbone interact. energy: -0.670
local terms energy: -164.469162
where:
bonds (distance) C4'-P energy: -31.452
bonds (distance) P-C4' energy: -36.296
flat angles C4'-P-C4' energy: -34.817
flat angles P-C4'-P energy: -20.398
tors. eta vs tors. theta energy: -41.507
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: 3, replica: 1
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -541.771586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.771586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.098551 (E_RNA)
where:
Base-Base interactions energy: -373.253
where: short stacking energy: -156.626
Base-Backbone interact. energy: -0.317
local terms energy: -168.528686
where:
bonds (distance) C4'-P energy: -35.793
bonds (distance) P-C4' energy: -35.912
flat angles C4'-P-C4' energy: -33.996
flat angles P-C4'-P energy: -22.435
tors. eta vs tors. theta energy: -40.392
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: 9
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -508.745555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.745555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.464863 (E_RNA)
where:
Base-Base interactions energy: -353.135
where: short stacking energy: -142.787
Base-Backbone interact. energy: -2.757
local terms energy: -153.572354
where:
bonds (distance) C4'-P energy: -24.998
bonds (distance) P-C4' energy: -33.132
flat angles C4'-P-C4' energy: -32.515
flat angles P-C4'-P energy: -22.222
tors. eta vs tors. theta energy: -40.704
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -500.961981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.961981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.296508 (E_RNA)
where:
Base-Base interactions energy: -347.746
where: short stacking energy: -138.525
Base-Backbone interact. energy: -2.243
local terms energy: -151.306981
where:
bonds (distance) C4'-P energy: -26.235
bonds (distance) P-C4' energy: -28.772
flat angles C4'-P-C4' energy: -33.716
flat angles P-C4'-P energy: -22.655
tors. eta vs tors. theta energy: -39.929
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: 3
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -467.917375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.917375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.189475 (E_RNA)
where:
Base-Base interactions energy: -327.684
where: short stacking energy: -134.333
Base-Backbone interact. energy: -0.702
local terms energy: -139.803215
where:
bonds (distance) C4'-P energy: -27.629
bonds (distance) P-C4' energy: -31.420
flat angles C4'-P-C4' energy: -27.768
flat angles P-C4'-P energy: -18.426
tors. eta vs tors. theta energy: -34.561
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -449.389279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.389279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.118990 (E_RNA)
where:
Base-Base interactions energy: -320.496
where: short stacking energy: -124.807
Base-Backbone interact. energy: -1.247
local terms energy: -128.375573
where:
bonds (distance) C4'-P energy: -22.570
bonds (distance) P-C4' energy: -23.833
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -18.364
tors. eta vs tors. theta energy: -32.374
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -455.963249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.963249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.159651 (E_RNA)
where:
Base-Base interactions energy: -311.190
where: short stacking energy: -130.936
Base-Backbone interact. energy: 1.212
local terms energy: -147.181962
where:
bonds (distance) C4'-P energy: -25.128
bonds (distance) P-C4' energy: -25.275
flat angles C4'-P-C4' energy: -35.949
flat angles P-C4'-P energy: -24.678
tors. eta vs tors. theta energy: -36.152
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: 9, replica: 2
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -440.260456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.260456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.935727 (E_RNA)
where:
Base-Base interactions energy: -316.259
where: short stacking energy: -124.479
Base-Backbone interact. energy: 0.083
local terms energy: -129.759914
where:
bonds (distance) C4'-P energy: -27.019
bonds (distance) P-C4' energy: -24.890
flat angles C4'-P-C4' energy: -24.045
flat angles P-C4'-P energy: -22.257
tors. eta vs tors. theta energy: -31.549
Dist. restrs. and SS energy: 5.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -446.024776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.024776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.692478 (E_RNA)
where:
Base-Base interactions energy: -299.565
where: short stacking energy: -121.322
Base-Backbone interact. energy: 2.603
local terms energy: -149.729959
where:
bonds (distance) C4'-P energy: -27.256
bonds (distance) P-C4' energy: -35.522
flat angles C4'-P-C4' energy: -29.546
flat angles P-C4'-P energy: -19.720
tors. eta vs tors. theta energy: -37.686
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -548.328071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.328071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.544751 (E_RNA)
where:
Base-Base interactions energy: -375.420
where: short stacking energy: -160.870
Base-Backbone interact. energy: -0.498
local terms energy: -172.626776
where:
bonds (distance) C4'-P energy: -30.125
bonds (distance) P-C4' energy: -31.547
flat angles C4'-P-C4' energy: -37.915
flat angles P-C4'-P energy: -26.792
tors. eta vs tors. theta energy: -46.247
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -532.879937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.879937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.776966 (E_RNA)
where:
Base-Base interactions energy: -374.830
where: short stacking energy: -156.000
Base-Backbone interact. energy: -0.272
local terms energy: -158.674035
where:
bonds (distance) C4'-P energy: -33.696
bonds (distance) P-C4' energy: -32.719
flat angles C4'-P-C4' energy: -32.787
flat angles P-C4'-P energy: -18.778
tors. eta vs tors. theta energy: -40.695
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -515.753727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.753727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.378818 (E_RNA)
where:
Base-Base interactions energy: -354.347
where: short stacking energy: -133.024
Base-Backbone interact. energy: -0.433
local terms energy: -161.599139
where:
bonds (distance) C4'-P energy: -26.101
bonds (distance) P-C4' energy: -35.524
flat angles C4'-P-C4' energy: -35.361
flat angles P-C4'-P energy: -26.509
tors. eta vs tors. theta energy: -38.104
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -528.820290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.820290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.935032 (E_RNA)
where:
Base-Base interactions energy: -375.810
where: short stacking energy: -145.305
Base-Backbone interact. energy: -0.781
local terms energy: -152.343757
where:
bonds (distance) C4'-P energy: -25.108
bonds (distance) P-C4' energy: -33.323
flat angles C4'-P-C4' energy: -36.831
flat angles P-C4'-P energy: -22.650
tors. eta vs tors. theta energy: -34.432
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: 4
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -498.423731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.423731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.844736 (E_RNA)
where:
Base-Base interactions energy: -360.706
where: short stacking energy: -130.128
Base-Backbone interact. energy: -1.892
local terms energy: -136.246567
where:
bonds (distance) C4'-P energy: -23.770
bonds (distance) P-C4' energy: -27.638
flat angles C4'-P-C4' energy: -28.174
flat angles P-C4'-P energy: -19.234
tors. eta vs tors. theta energy: -37.431
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -476.331663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.331663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.319392 (E_RNA)
where:
Base-Base interactions energy: -322.750
where: short stacking energy: -134.605
Base-Backbone interact. energy: 0.452
local terms energy: -155.021753
where:
bonds (distance) C4'-P energy: -30.593
bonds (distance) P-C4' energy: -31.652
flat angles C4'-P-C4' energy: -38.022
flat angles P-C4'-P energy: -17.974
tors. eta vs tors. theta energy: -36.780
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: 7, replica: 7
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -451.503236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.503236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.110671 (E_RNA)
where:
Base-Base interactions energy: -303.425
where: short stacking energy: -111.009
Base-Backbone interact. energy: -0.205
local terms energy: -148.480485
where:
bonds (distance) C4'-P energy: -27.427
bonds (distance) P-C4' energy: -33.075
flat angles C4'-P-C4' energy: -33.309
flat angles P-C4'-P energy: -18.805
tors. eta vs tors. theta energy: -35.864
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -488.466307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.466307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.740395 (E_RNA)
where:
Base-Base interactions energy: -348.400
where: short stacking energy: -138.244
Base-Backbone interact. energy: 0.018
local terms energy: -140.357833
where:
bonds (distance) C4'-P energy: -19.640
bonds (distance) P-C4' energy: -35.793
flat angles C4'-P-C4' energy: -29.443
flat angles P-C4'-P energy: -15.751
tors. eta vs tors. theta energy: -39.732
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: 9, replica: 10
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -474.918676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.918676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.345039 (E_RNA)
where:
Base-Base interactions energy: -318.913
where: short stacking energy: -124.681
Base-Backbone interact. energy: -2.063
local terms energy: -154.368456
where:
bonds (distance) C4'-P energy: -30.138
bonds (distance) P-C4' energy: -34.946
flat angles C4'-P-C4' energy: -34.120
flat angles P-C4'-P energy: -18.087
tors. eta vs tors. theta energy: -37.078
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: 6
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -425.577466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.577466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.871442 (E_RNA)
where:
Base-Base interactions energy: -302.028
where: short stacking energy: -106.877
Base-Backbone interact. energy: 0.578
local terms energy: -124.422028
where:
bonds (distance) C4'-P energy: -24.896
bonds (distance) P-C4' energy: -33.394
flat angles C4'-P-C4' energy: -25.696
flat angles P-C4'-P energy: -14.645
tors. eta vs tors. theta energy: -25.791
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: 1, replica: 5
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -557.534667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.534667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.615449 (E_RNA)
where:
Base-Base interactions energy: -381.835
where: short stacking energy: -153.145
Base-Backbone interact. energy: -1.063
local terms energy: -174.717149
where:
bonds (distance) C4'-P energy: -35.668
bonds (distance) P-C4' energy: -36.127
flat angles C4'-P-C4' energy: -38.331
flat angles P-C4'-P energy: -16.510
tors. eta vs tors. theta energy: -48.081
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: 2, replica: 1
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -529.671332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.671332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.889092 (E_RNA)
where:
Base-Base interactions energy: -369.020
where: short stacking energy: -147.504
Base-Backbone interact. energy: -0.116
local terms energy: -160.753566
where:
bonds (distance) C4'-P energy: -31.639
bonds (distance) P-C4' energy: -32.548
flat angles C4'-P-C4' energy: -34.726
flat angles P-C4'-P energy: -23.668
tors. eta vs tors. theta energy: -38.173
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: 9
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -533.093043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.093043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.280291 (E_RNA)
where:
Base-Base interactions energy: -365.818
where: short stacking energy: -144.537
Base-Backbone interact. energy: -0.717
local terms energy: -166.745476
where:
bonds (distance) C4'-P energy: -34.914
bonds (distance) P-C4' energy: -33.857
flat angles C4'-P-C4' energy: -38.448
flat angles P-C4'-P energy: -22.009
tors. eta vs tors. theta energy: -37.516
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: 4, replica: 8
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -509.845856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.845856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.405947 (E_RNA)
where:
Base-Base interactions energy: -344.804
where: short stacking energy: -129.781
Base-Backbone interact. energy: -1.204
local terms energy: -164.398642
where:
bonds (distance) C4'-P energy: -32.546
bonds (distance) P-C4' energy: -30.456
flat angles C4'-P-C4' energy: -37.731
flat angles P-C4'-P energy: -27.741
tors. eta vs tors. theta energy: -35.924
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: 4
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -510.151368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.151368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.556783 (E_RNA)
where:
Base-Base interactions energy: -351.681
where: short stacking energy: -143.145
Base-Backbone interact. energy: -0.433
local terms energy: -158.443265
where:
bonds (distance) C4'-P energy: -26.648
bonds (distance) P-C4' energy: -35.780
flat angles C4'-P-C4' energy: -33.164
flat angles P-C4'-P energy: -18.319
tors. eta vs tors. theta energy: -44.533
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -501.029050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.029050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.451480 (E_RNA)
where:
Base-Base interactions energy: -351.334
where: short stacking energy: -136.658
Base-Backbone interact. energy: -1.081
local terms energy: -149.036574
where:
bonds (distance) C4'-P energy: -36.079
bonds (distance) P-C4' energy: -24.009
flat angles C4'-P-C4' energy: -32.800
flat angles P-C4'-P energy: -23.830
tors. eta vs tors. theta energy: -32.318
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: 2
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -464.799650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.799650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.095514 (E_RNA)
where:
Base-Base interactions energy: -339.208
where: short stacking energy: -141.762
Base-Backbone interact. energy: 1.348
local terms energy: -127.235957
where:
bonds (distance) C4'-P energy: -13.050
bonds (distance) P-C4' energy: -26.451
flat angles C4'-P-C4' energy: -32.949
flat angles P-C4'-P energy: -19.439
tors. eta vs tors. theta energy: -35.347
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -451.800822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.800822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.078555 (E_RNA)
where:
Base-Base interactions energy: -332.602
where: short stacking energy: -113.935
Base-Backbone interact. energy: -0.661
local terms energy: -120.815033
where:
bonds (distance) C4'-P energy: -27.720
bonds (distance) P-C4' energy: -21.649
flat angles C4'-P-C4' energy: -32.083
flat angles P-C4'-P energy: -9.898
tors. eta vs tors. theta energy: -29.465
Dist. restrs. and SS energy: 2.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -452.076737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.076737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.440902 (E_RNA)
where:
Base-Base interactions energy: -301.261
where: short stacking energy: -120.961
Base-Backbone interact. energy: -0.768
local terms energy: -150.411916
where:
bonds (distance) C4'-P energy: -30.011
bonds (distance) P-C4' energy: -31.395
flat angles C4'-P-C4' energy: -32.248
flat angles P-C4'-P energy: -19.089
tors. eta vs tors. theta energy: -37.669
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: 10, replica: 10
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -417.426135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.426135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.159643 (E_RNA)
where:
Base-Base interactions energy: -294.517
where: short stacking energy: -113.270
Base-Backbone interact. energy: 7.612
local terms energy: -131.254161
where:
bonds (distance) C4'-P energy: -25.450
bonds (distance) P-C4' energy: -29.391
flat angles C4'-P-C4' energy: -28.944
flat angles P-C4'-P energy: -21.012
tors. eta vs tors. theta energy: -26.457
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -552.987221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.987221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.429579 (E_RNA)
where:
Base-Base interactions energy: -383.213
where: short stacking energy: -156.003
Base-Backbone interact. energy: -0.838
local terms energy: -169.379169
where:
bonds (distance) C4'-P energy: -30.919
bonds (distance) P-C4' energy: -34.570
flat angles C4'-P-C4' energy: -36.048
flat angles P-C4'-P energy: -19.547
tors. eta vs tors. theta energy: -48.295
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: 9
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -529.389189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.389189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.668185 (E_RNA)
where:
Base-Base interactions energy: -367.447
where: short stacking energy: -143.581
Base-Backbone interact. energy: -1.293
local terms energy: -160.928175
where:
bonds (distance) C4'-P energy: -29.596
bonds (distance) P-C4' energy: -33.709
flat angles C4'-P-C4' energy: -35.765
flat angles P-C4'-P energy: -21.556
tors. eta vs tors. theta energy: -40.303
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -542.534966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.534966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.924177 (E_RNA)
where:
Base-Base interactions energy: -382.311
where: short stacking energy: -150.475
Base-Backbone interact. energy: -0.724
local terms energy: -159.888958
where:
bonds (distance) C4'-P energy: -29.615
bonds (distance) P-C4' energy: -31.964
flat angles C4'-P-C4' energy: -37.807
flat angles P-C4'-P energy: -16.739
tors. eta vs tors. theta energy: -43.764
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: 4
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -506.264344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.264344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.440639 (E_RNA)
where:
Base-Base interactions energy: -331.488
where: short stacking energy: -121.004
Base-Backbone interact. energy: -0.380
local terms energy: -174.572135
where:
bonds (distance) C4'-P energy: -36.178
bonds (distance) P-C4' energy: -36.435
flat angles C4'-P-C4' energy: -37.492
flat angles P-C4'-P energy: -22.705
tors. eta vs tors. theta energy: -41.763
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: 5, replica: 8
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -491.636705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.636705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.009850 (E_RNA)
where:
Base-Base interactions energy: -342.145
where: short stacking energy: -131.398
Base-Backbone interact. energy: -0.879
local terms energy: -148.985543
where:
bonds (distance) C4'-P energy: -34.215
bonds (distance) P-C4' energy: -35.715
flat angles C4'-P-C4' energy: -27.805
flat angles P-C4'-P energy: -18.058
tors. eta vs tors. theta energy: -33.192
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -482.692167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.692167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.983277 (E_RNA)
where:
Base-Base interactions energy: -328.138
where: short stacking energy: -134.190
Base-Backbone interact. energy: -0.151
local terms energy: -154.694305
where:
bonds (distance) C4'-P energy: -27.768
bonds (distance) P-C4' energy: -29.377
flat angles C4'-P-C4' energy: -34.204
flat angles P-C4'-P energy: -25.146
tors. eta vs tors. theta energy: -38.200
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: 3
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -463.238472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.238472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.039754 (E_RNA)
where:
Base-Base interactions energy: -323.916
where: short stacking energy: -126.997
Base-Backbone interact. energy: 2.805
local terms energy: -142.929215
where:
bonds (distance) C4'-P energy: -15.129
bonds (distance) P-C4' energy: -33.695
flat angles C4'-P-C4' energy: -38.690
flat angles P-C4'-P energy: -17.323
tors. eta vs tors. theta energy: -38.093
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: 8, replica: 6
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -448.677006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.677006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.983552 (E_RNA)
where:
Base-Base interactions energy: -319.599
where: short stacking energy: -128.311
Base-Backbone interact. energy: -0.595
local terms energy: -128.788755
where:
bonds (distance) C4'-P energy: -14.176
bonds (distance) P-C4' energy: -33.657
flat angles C4'-P-C4' energy: -25.892
flat angles P-C4'-P energy: -26.910
tors. eta vs tors. theta energy: -28.154
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: 9, replica: 7
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -451.793119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.793119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.562439 (E_RNA)
where:
Base-Base interactions energy: -306.651
where: short stacking energy: -117.833
Base-Backbone interact. energy: -1.613
local terms energy: -144.298419
where:
bonds (distance) C4'-P energy: -29.191
bonds (distance) P-C4' energy: -29.786
flat angles C4'-P-C4' energy: -32.789
flat angles P-C4'-P energy: -22.684
tors. eta vs tors. theta energy: -29.848
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: 10, replica: 10
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -448.333170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.333170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.353567 (E_RNA)
where:
Base-Base interactions energy: -316.743
where: short stacking energy: -132.871
Base-Backbone interact. energy: -0.594
local terms energy: -132.017110
where:
bonds (distance) C4'-P energy: -15.707
bonds (distance) P-C4' energy: -27.474
flat angles C4'-P-C4' energy: -34.446
flat angles P-C4'-P energy: -22.313
tors. eta vs tors. theta energy: -32.078
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -545.166731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.166731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.546503 (E_RNA)
where:
Base-Base interactions energy: -379.472
where: short stacking energy: -154.332
Base-Backbone interact. energy: -1.096
local terms energy: -164.978548
where:
bonds (distance) C4'-P energy: -33.254
bonds (distance) P-C4' energy: -32.216
flat angles C4'-P-C4' energy: -32.680
flat angles P-C4'-P energy: -24.797
tors. eta vs tors. theta energy: -42.032
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: 5
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -537.615190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.615190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.218022 (E_RNA)
where:
Base-Base interactions energy: -369.677
where: short stacking energy: -155.026
Base-Backbone interact. energy: -1.410
local terms energy: -167.130604
where:
bonds (distance) C4'-P energy: -29.581
bonds (distance) P-C4' energy: -32.484
flat angles C4'-P-C4' energy: -32.963
flat angles P-C4'-P energy: -22.724
tors. eta vs tors. theta energy: -49.379
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -523.828151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.828151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.186423 (E_RNA)
where:
Base-Base interactions energy: -365.838
where: short stacking energy: -144.263
Base-Backbone interact. energy: -1.092
local terms energy: -157.256399
where:
bonds (distance) C4'-P energy: -32.632
bonds (distance) P-C4' energy: -31.189
flat angles C4'-P-C4' energy: -33.006
flat angles P-C4'-P energy: -23.264
tors. eta vs tors. theta energy: -37.165
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: 4, replica: 4
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -521.225546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.225546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.446496 (E_RNA)
where:
Base-Base interactions energy: -371.419
where: short stacking energy: -142.470
Base-Backbone interact. energy: -1.051
local terms energy: -148.975737
where:
bonds (distance) C4'-P energy: -28.865
bonds (distance) P-C4' energy: -28.683
flat angles C4'-P-C4' energy: -30.084
flat angles P-C4'-P energy: -22.719
tors. eta vs tors. theta energy: -38.625
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: 5, replica: 2
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -501.655443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.655443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.162634 (E_RNA)
where:
Base-Base interactions energy: -346.490
where: short stacking energy: -136.152
Base-Backbone interact. energy: -0.342
local terms energy: -155.330799
where:
bonds (distance) C4'-P energy: -29.647
bonds (distance) P-C4' energy: -33.411
flat angles C4'-P-C4' energy: -39.784
flat angles P-C4'-P energy: -15.984
tors. eta vs tors. theta energy: -36.505
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -471.394774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.394774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.581890 (E_RNA)
where:
Base-Base interactions energy: -332.125
where: short stacking energy: -133.288
Base-Backbone interact. energy: -0.269
local terms energy: -139.188291
where:
bonds (distance) C4'-P energy: -25.972
bonds (distance) P-C4' energy: -32.177
flat angles C4'-P-C4' energy: -28.842
flat angles P-C4'-P energy: -22.301
tors. eta vs tors. theta energy: -29.896
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: 3
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -473.405275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.405275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.629019 (E_RNA)
where:
Base-Base interactions energy: -332.302
where: short stacking energy: -138.592
Base-Backbone interact. energy: -0.459
local terms energy: -140.868356
where:
bonds (distance) C4'-P energy: -31.391
bonds (distance) P-C4' energy: -27.479
flat angles C4'-P-C4' energy: -32.051
flat angles P-C4'-P energy: -11.544
tors. eta vs tors. theta energy: -38.403
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: 6
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -459.304516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.304516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.507983 (E_RNA)
where:
Base-Base interactions energy: -312.821
where: short stacking energy: -123.458
Base-Backbone interact. energy: -1.251
local terms energy: -145.436148
where:
bonds (distance) C4'-P energy: -21.824
bonds (distance) P-C4' energy: -30.370
flat angles C4'-P-C4' energy: -34.159
flat angles P-C4'-P energy: -23.194
tors. eta vs tors. theta energy: -35.890
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: 10
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -455.138872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.138872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.546102 (E_RNA)
where:
Base-Base interactions energy: -327.028
where: short stacking energy: -122.410
Base-Backbone interact. energy: 0.217
local terms energy: -128.735191
where:
bonds (distance) C4'-P energy: -33.602
bonds (distance) P-C4' energy: -18.917
flat angles C4'-P-C4' energy: -26.723
flat angles P-C4'-P energy: -13.659
tors. eta vs tors. theta energy: -35.834
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -447.654972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.654972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.534993 (E_RNA)
where:
Base-Base interactions energy: -319.663
where: short stacking energy: -121.605
Base-Backbone interact. energy: 3.827
local terms energy: -132.699360
where:
bonds (distance) C4'-P energy: -34.907
bonds (distance) P-C4' energy: -24.708
flat angles C4'-P-C4' energy: -26.032
flat angles P-C4'-P energy: -8.918
tors. eta vs tors. theta energy: -38.135
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: 1, replica: 9
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -546.739171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.739171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.814375 (E_RNA)
where:
Base-Base interactions energy: -370.784
where: short stacking energy: -152.077
Base-Backbone interact. energy: -0.607
local terms energy: -175.422787
where:
bonds (distance) C4'-P energy: -36.811
bonds (distance) P-C4' energy: -40.043
flat angles C4'-P-C4' energy: -38.251
flat angles P-C4'-P energy: -18.401
tors. eta vs tors. theta energy: -41.916
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: 2, replica: 5
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -535.294679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.294679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.637773 (E_RNA)
where:
Base-Base interactions energy: -369.756
where: short stacking energy: -150.213
Base-Backbone interact. energy: -0.790
local terms energy: -165.092570
where:
bonds (distance) C4'-P energy: -29.118
bonds (distance) P-C4' energy: -32.503
flat angles C4'-P-C4' energy: -33.876
flat angles P-C4'-P energy: -23.504
tors. eta vs tors. theta energy: -46.092
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: 1
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -514.795817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.795817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.022462 (E_RNA)
where:
Base-Base interactions energy: -342.018
where: short stacking energy: -140.610
Base-Backbone interact. energy: -1.437
local terms energy: -171.567629
where:
bonds (distance) C4'-P energy: -32.609
bonds (distance) P-C4' energy: -34.017
flat angles C4'-P-C4' energy: -37.222
flat angles P-C4'-P energy: -28.006
tors. eta vs tors. theta energy: -39.714
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -527.433361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.433361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.762017 (E_RNA)
where:
Base-Base interactions energy: -372.503
where: short stacking energy: -142.745
Base-Backbone interact. energy: -0.953
local terms energy: -155.306033
where:
bonds (distance) C4'-P energy: -32.595
bonds (distance) P-C4' energy: -22.895
flat angles C4'-P-C4' energy: -35.072
flat angles P-C4'-P energy: -22.457
tors. eta vs tors. theta energy: -42.288
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -505.683573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.683573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.872742 (E_RNA)
where:
Base-Base interactions energy: -339.191
where: short stacking energy: -146.688
Base-Backbone interact. energy: -1.517
local terms energy: -166.164779
where:
bonds (distance) C4'-P energy: -36.264
bonds (distance) P-C4' energy: -31.602
flat angles C4'-P-C4' energy: -34.001
flat angles P-C4'-P energy: -21.275
tors. eta vs tors. theta energy: -43.023
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: 6, replica: 3
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -478.479290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.479290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.698309 (E_RNA)
where:
Base-Base interactions energy: -335.041
where: short stacking energy: -116.676
Base-Backbone interact. energy: -0.796
local terms energy: -142.861264
where:
bonds (distance) C4'-P energy: -29.609
bonds (distance) P-C4' energy: -21.607
flat angles C4'-P-C4' energy: -33.206
flat angles P-C4'-P energy: -19.806
tors. eta vs tors. theta energy: -38.633
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -476.007962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.007962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.591825 (E_RNA)
where:
Base-Base interactions energy: -338.737
where: short stacking energy: -123.759
Base-Backbone interact. energy: -0.798
local terms energy: -137.056832
where:
bonds (distance) C4'-P energy: -34.960
bonds (distance) P-C4' energy: -22.519
flat angles C4'-P-C4' energy: -32.188
flat angles P-C4'-P energy: -15.852
tors. eta vs tors. theta energy: -31.538
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: 311
Temperature: 1.250000
Total energy: -459.342143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.342143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.716279 (E_RNA)
where:
Base-Base interactions energy: -324.205
where: short stacking energy: -124.365
Base-Backbone interact. energy: -0.857
local terms energy: -135.654185
where:
bonds (distance) C4'-P energy: -25.608
bonds (distance) P-C4' energy: -31.498
flat angles C4'-P-C4' energy: -33.678
flat angles P-C4'-P energy: -15.510
tors. eta vs tors. theta energy: -29.360
Dist. restrs. and SS energy: 1.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -457.407252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.407252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.151057 (E_RNA)
where:
Base-Base interactions energy: -314.128
where: short stacking energy: -118.137
Base-Backbone interact. energy: 4.132
local terms energy: -148.155035
where:
bonds (distance) C4'-P energy: -28.753
bonds (distance) P-C4' energy: -33.691
flat angles C4'-P-C4' energy: -27.799
flat angles P-C4'-P energy: -25.783
tors. eta vs tors. theta energy: -32.128
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: 7
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -443.158830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.158830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.850041 (E_RNA)
where:
Base-Base interactions energy: -305.409
where: short stacking energy: -106.209
Base-Backbone interact. energy: 0.608
local terms energy: -139.048663
where:
bonds (distance) C4'-P energy: -25.888
bonds (distance) P-C4' energy: -22.704
flat angles C4'-P-C4' energy: -33.685
flat angles P-C4'-P energy: -20.970
tors. eta vs tors. theta energy: -35.802
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: 1, replica: 9
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -534.027137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.027137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.641977 (E_RNA)
where:
Base-Base interactions energy: -366.667
where: short stacking energy: -140.593
Base-Backbone interact. energy: -1.852
local terms energy: -166.123773
where:
bonds (distance) C4'-P energy: -35.476
bonds (distance) P-C4' energy: -30.683
flat angles C4'-P-C4' energy: -34.299
flat angles P-C4'-P energy: -23.962
tors. eta vs tors. theta energy: -41.705
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: 2, replica: 5
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -552.057682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.057682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.231370 (E_RNA)
where:
Base-Base interactions energy: -374.044
where: short stacking energy: -154.621
Base-Backbone interact. energy: -0.158
local terms energy: -178.028623
where:
bonds (distance) C4'-P energy: -34.471
bonds (distance) P-C4' energy: -32.496
flat angles C4'-P-C4' energy: -37.959
flat angles P-C4'-P energy: -26.577
tors. eta vs tors. theta energy: -46.526
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: 4
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -541.372026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.372026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.395638 (E_RNA)
where:
Base-Base interactions energy: -376.611
where: short stacking energy: -143.009
Base-Backbone interact. energy: 0.724
local terms energy: -166.509358
where:
bonds (distance) C4'-P energy: -31.330
bonds (distance) P-C4' energy: -36.511
flat angles C4'-P-C4' energy: -34.730
flat angles P-C4'-P energy: -22.708
tors. eta vs tors. theta energy: -41.231
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -511.734357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.734357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.802622 (E_RNA)
where:
Base-Base interactions energy: -346.700
where: short stacking energy: -147.499
Base-Backbone interact. energy: -0.387
local terms energy: -164.715429
where:
bonds (distance) C4'-P energy: -27.718
bonds (distance) P-C4' energy: -39.198
flat angles C4'-P-C4' energy: -30.284
flat angles P-C4'-P energy: -26.000
tors. eta vs tors. theta energy: -41.515
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: 5, replica: 2
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -500.115182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.115182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.196651 (E_RNA)
where:
Base-Base interactions energy: -360.536
where: short stacking energy: -144.742
Base-Backbone interact. energy: -0.300
local terms energy: -139.360324
where:
bonds (distance) C4'-P energy: -25.853
bonds (distance) P-C4' energy: -24.279
flat angles C4'-P-C4' energy: -30.114
flat angles P-C4'-P energy: -17.638
tors. eta vs tors. theta energy: -41.476
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: 3
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -489.330842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.330842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.757110 (E_RNA)
where:
Base-Base interactions energy: -340.605
where: short stacking energy: -131.167
Base-Backbone interact. energy: -1.340
local terms energy: -147.812063
where:
bonds (distance) C4'-P energy: -25.734
bonds (distance) P-C4' energy: -31.416
flat angles C4'-P-C4' energy: -32.802
flat angles P-C4'-P energy: -18.152
tors. eta vs tors. theta energy: -39.708
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -486.209945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.209945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.571637 (E_RNA)
where:
Base-Base interactions energy: -342.679
where: short stacking energy: -132.862
Base-Backbone interact. energy: -0.353
local terms energy: -143.539327
where:
bonds (distance) C4'-P energy: -20.792
bonds (distance) P-C4' energy: -33.987
flat angles C4'-P-C4' energy: -25.765
flat angles P-C4'-P energy: -25.695
tors. eta vs tors. theta energy: -37.301
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -446.015842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.015842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.522463 (E_RNA)
where:
Base-Base interactions energy: -309.726
where: short stacking energy: -117.690
Base-Backbone interact. energy: -0.891
local terms energy: -135.905446
where:
bonds (distance) C4'-P energy: -30.350
bonds (distance) P-C4' energy: -31.189
flat angles C4'-P-C4' energy: -24.392
flat angles P-C4'-P energy: -21.956
tors. eta vs tors. theta energy: -28.019
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: 9, replica: 7
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -444.596899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.596899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.757036 (E_RNA)
where:
Base-Base interactions energy: -300.957
where: short stacking energy: -112.959
Base-Backbone interact. energy: -1.644
local terms energy: -143.156538
where:
bonds (distance) C4'-P energy: -27.710
bonds (distance) P-C4' energy: -30.561
flat angles C4'-P-C4' energy: -31.194
flat angles P-C4'-P energy: -21.077
tors. eta vs tors. theta energy: -32.615
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -419.398163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.398163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.352365 (E_RNA)
where:
Base-Base interactions energy: -289.542
where: short stacking energy: -118.382
Base-Backbone interact. energy: 0.165
local terms energy: -130.975112
where:
bonds (distance) C4'-P energy: -26.695
bonds (distance) P-C4' energy: -24.583
flat angles C4'-P-C4' energy: -30.514
flat angles P-C4'-P energy: -19.935
tors. eta vs tors. theta energy: -29.247
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -530.277326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.277326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.679807 (E_RNA)
where:
Base-Base interactions energy: -361.329
where: short stacking energy: -152.686
Base-Backbone interact. energy: -2.082
local terms energy: -167.268571
where:
bonds (distance) C4'-P energy: -28.727
bonds (distance) P-C4' energy: -33.097
flat angles C4'-P-C4' energy: -33.389
flat angles P-C4'-P energy: -29.275
tors. eta vs tors. theta energy: -42.781
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: 4
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -544.927020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.927020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.972769 (E_RNA)
where:
Base-Base interactions energy: -381.682
where: short stacking energy: -151.413
Base-Backbone interact. energy: -0.823
local terms energy: -162.468260
where:
bonds (distance) C4'-P energy: -30.999
bonds (distance) P-C4' energy: -30.357
flat angles C4'-P-C4' energy: -29.564
flat angles P-C4'-P energy: -29.716
tors. eta vs tors. theta energy: -41.833
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: 3, replica: 5
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -521.965772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.965772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.724474 (E_RNA)
where:
Base-Base interactions energy: -362.517
where: short stacking energy: -151.531
Base-Backbone interact. energy: 1.926
local terms energy: -162.133963
where:
bonds (distance) C4'-P energy: -30.198
bonds (distance) P-C4' energy: -30.396
flat angles C4'-P-C4' energy: -37.076
flat angles P-C4'-P energy: -20.465
tors. eta vs tors. theta energy: -43.998
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -516.301777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.301777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.591274 (E_RNA)
where:
Base-Base interactions energy: -370.137
where: short stacking energy: -145.024
Base-Backbone interact. energy: -0.419
local terms energy: -146.035427
where:
bonds (distance) C4'-P energy: -23.772
bonds (distance) P-C4' energy: -23.647
flat angles C4'-P-C4' energy: -36.194
flat angles P-C4'-P energy: -21.172
tors. eta vs tors. theta energy: -41.251
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: 5, replica: 1
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -506.370937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.370937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.855596 (E_RNA)
where:
Base-Base interactions energy: -354.493
where: short stacking energy: -156.623
Base-Backbone interact. energy: -0.279
local terms energy: -152.083392
where:
bonds (distance) C4'-P energy: -27.487
bonds (distance) P-C4' energy: -31.982
flat angles C4'-P-C4' energy: -34.963
flat angles P-C4'-P energy: -19.040
tors. eta vs tors. theta energy: -38.611
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -505.644707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.644707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.929044 (E_RNA)
where:
Base-Base interactions energy: -348.754
where: short stacking energy: -142.935
Base-Backbone interact. energy: -1.231
local terms energy: -155.944192
where:
bonds (distance) C4'-P energy: -26.880
bonds (distance) P-C4' energy: -32.511
flat angles C4'-P-C4' energy: -35.295
flat angles P-C4'-P energy: -21.371
tors. eta vs tors. theta energy: -39.887
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: 7, replica: 3
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -471.557277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.557277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.613671 (E_RNA)
where:
Base-Base interactions energy: -328.349
where: short stacking energy: -130.586
Base-Backbone interact. energy: -0.878
local terms energy: -143.387078
where:
bonds (distance) C4'-P energy: -24.673
bonds (distance) P-C4' energy: -38.978
flat angles C4'-P-C4' energy: -26.890
flat angles P-C4'-P energy: -22.465
tors. eta vs tors. theta energy: -30.381
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -472.656802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.656802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.090306 (E_RNA)
where:
Base-Base interactions energy: -332.627
where: short stacking energy: -127.789
Base-Backbone interact. energy: 0.466
local terms energy: -140.928921
where:
bonds (distance) C4'-P energy: -30.720
bonds (distance) P-C4' energy: -27.483
flat angles C4'-P-C4' energy: -22.866
flat angles P-C4'-P energy: -19.474
tors. eta vs tors. theta energy: -40.386
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: 7
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -434.642148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.642148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.661132 (E_RNA)
where:
Base-Base interactions energy: -292.681
where: short stacking energy: -110.046
Base-Backbone interact. energy: -0.956
local terms energy: -142.023634
where:
bonds (distance) C4'-P energy: -27.097
bonds (distance) P-C4' energy: -31.756
flat angles C4'-P-C4' energy: -30.451
flat angles P-C4'-P energy: -20.740
tors. eta vs tors. theta energy: -31.979
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -451.197141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.197141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.765598 (E_RNA)
where:
Base-Base interactions energy: -309.849
where: short stacking energy: -125.406
Base-Backbone interact. energy: -0.614
local terms energy: -141.302363
where:
bonds (distance) C4'-P energy: -32.386
bonds (distance) P-C4' energy: -24.426
flat angles C4'-P-C4' energy: -33.900
flat angles P-C4'-P energy: -16.005
tors. eta vs tors. theta energy: -34.585
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -544.699172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.699172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.085828 (E_RNA)
where:
Base-Base interactions energy: -385.424
where: short stacking energy: -154.426
Base-Backbone interact. energy: 1.137
local terms energy: -160.798645
where:
bonds (distance) C4'-P energy: -30.261
bonds (distance) P-C4' energy: -36.215
flat angles C4'-P-C4' energy: -28.613
flat angles P-C4'-P energy: -23.002
tors. eta vs tors. theta energy: -42.708
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: 2, replica: 9
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -544.304329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.304329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.821317 (E_RNA)
where:
Base-Base interactions energy: -392.458
where: short stacking energy: -156.386
Base-Backbone interact. energy: 2.678
local terms energy: -155.041170
where:
bonds (distance) C4'-P energy: -34.219
bonds (distance) P-C4' energy: -27.442
flat angles C4'-P-C4' energy: -36.785
flat angles P-C4'-P energy: -17.470
tors. eta vs tors. theta energy: -39.124
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -529.532239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.532239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.088960 (E_RNA)
where:
Base-Base interactions energy: -374.003
where: short stacking energy: -148.010
Base-Backbone interact. energy: -0.886
local terms energy: -155.200798
where:
bonds (distance) C4'-P energy: -27.964
bonds (distance) P-C4' energy: -26.874
flat angles C4'-P-C4' energy: -38.066
flat angles P-C4'-P energy: -24.533
tors. eta vs tors. theta energy: -37.764
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: 314
Temperature: 1.050000
Total energy: -514.426442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.426442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.386802 (E_RNA)
where:
Base-Base interactions energy: -356.420
where: short stacking energy: -147.705
Base-Backbone interact. energy: -0.827
local terms energy: -158.140238
where:
bonds (distance) C4'-P energy: -32.931
bonds (distance) P-C4' energy: -23.138
flat angles C4'-P-C4' energy: -37.188
flat angles P-C4'-P energy: -22.452
tors. eta vs tors. theta energy: -42.432
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: 5, replica: 10
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -493.985987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.985987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.956806 (E_RNA)
where:
Base-Base interactions energy: -349.493
where: short stacking energy: -145.977
Base-Backbone interact. energy: 1.722
local terms energy: -147.185490
where:
bonds (distance) C4'-P energy: -24.738
bonds (distance) P-C4' energy: -29.919
flat angles C4'-P-C4' energy: -30.259
flat angles P-C4'-P energy: -25.826
tors. eta vs tors. theta energy: -36.444
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -475.271934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.271934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.724291 (E_RNA)
where:
Base-Base interactions energy: -325.574
where: short stacking energy: -139.497
Base-Backbone interact. energy: 2.229
local terms energy: -152.379437
where:
bonds (distance) C4'-P energy: -31.811
bonds (distance) P-C4' energy: -30.281
flat angles C4'-P-C4' energy: -33.419
flat angles P-C4'-P energy: -23.732
tors. eta vs tors. theta energy: -33.137
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: 3
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -465.451191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.451191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.817737 (E_RNA)
where:
Base-Base interactions energy: -336.672
where: short stacking energy: -137.957
Base-Backbone interact. energy: 0.455
local terms energy: -130.599980
where:
bonds (distance) C4'-P energy: -22.692
bonds (distance) P-C4' energy: -29.774
flat angles C4'-P-C4' energy: -34.012
flat angles P-C4'-P energy: -8.645
tors. eta vs tors. theta energy: -35.476
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: 8, replica: 8
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -456.632058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.632058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.875372 (E_RNA)
where:
Base-Base interactions energy: -316.547
where: short stacking energy: -121.590
Base-Backbone interact. energy: -1.072
local terms energy: -141.256169
where:
bonds (distance) C4'-P energy: -24.085
bonds (distance) P-C4' energy: -29.350
flat angles C4'-P-C4' energy: -31.101
flat angles P-C4'-P energy: -17.635
tors. eta vs tors. theta energy: -39.085
Dist. restrs. and SS energy: 2.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -459.936486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.936486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.190458 (E_RNA)
where:
Base-Base interactions energy: -325.415
where: short stacking energy: -132.978
Base-Backbone interact. energy: -0.800
local terms energy: -133.975489
where:
bonds (distance) C4'-P energy: -33.005
bonds (distance) P-C4' energy: -19.471
flat angles C4'-P-C4' energy: -32.223
flat angles P-C4'-P energy: -16.470
tors. eta vs tors. theta energy: -32.806
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: 10, replica: 7
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -432.385310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.385310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.423316 (E_RNA)
where:
Base-Base interactions energy: -298.599
where: short stacking energy: -109.950
Base-Backbone interact. energy: -0.640
local terms energy: -134.184850
where:
bonds (distance) C4'-P energy: -22.092
bonds (distance) P-C4' energy: -32.701
flat angles C4'-P-C4' energy: -33.654
flat angles P-C4'-P energy: -15.281
tors. eta vs tors. theta energy: -30.457
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: 4
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -556.953982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.953982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.398111 (E_RNA)
where:
Base-Base interactions energy: -380.010
where: short stacking energy: -164.130
Base-Backbone interact. energy: -0.613
local terms energy: -176.774913
where:
bonds (distance) C4'-P energy: -36.988
bonds (distance) P-C4' energy: -32.267
flat angles C4'-P-C4' energy: -40.627
flat angles P-C4'-P energy: -23.681
tors. eta vs tors. theta energy: -43.212
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -537.033664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.033664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.429833 (E_RNA)
where:
Base-Base interactions energy: -370.989
where: short stacking energy: -152.024
Base-Backbone interact. energy: -0.378
local terms energy: -166.062776
where:
bonds (distance) C4'-P energy: -28.717
bonds (distance) P-C4' energy: -40.833
flat angles C4'-P-C4' energy: -33.641
flat angles P-C4'-P energy: -20.637
tors. eta vs tors. theta energy: -42.235
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -520.893519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.893519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.300588 (E_RNA)
where:
Base-Base interactions energy: -366.520
where: short stacking energy: -140.843
Base-Backbone interact. energy: -1.068
local terms energy: -153.712833
where:
bonds (distance) C4'-P energy: -36.459
bonds (distance) P-C4' energy: -21.419
flat angles C4'-P-C4' energy: -29.848
flat angles P-C4'-P energy: -25.989
tors. eta vs tors. theta energy: -39.998
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -514.448930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.448930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.616879 (E_RNA)
where:
Base-Base interactions energy: -353.116
where: short stacking energy: -145.323
Base-Backbone interact. energy: -0.312
local terms energy: -162.189116
where:
bonds (distance) C4'-P energy: -31.375
bonds (distance) P-C4' energy: -35.198
flat angles C4'-P-C4' energy: -33.308
flat angles P-C4'-P energy: -22.154
tors. eta vs tors. theta energy: -40.154
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: 5, replica: 10
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -497.868643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.868643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.370765 (E_RNA)
where:
Base-Base interactions energy: -344.739
where: short stacking energy: -148.165
Base-Backbone interact. energy: -1.110
local terms energy: -152.521566
where:
bonds (distance) C4'-P energy: -23.630
bonds (distance) P-C4' energy: -34.352
flat angles C4'-P-C4' energy: -33.697
flat angles P-C4'-P energy: -21.333
tors. eta vs tors. theta energy: -39.510
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -475.650593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.650593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.867696 (E_RNA)
where:
Base-Base interactions energy: -319.108
where: short stacking energy: -132.441
Base-Backbone interact. energy: -0.703
local terms energy: -156.057180
where:
bonds (distance) C4'-P energy: -36.665
bonds (distance) P-C4' energy: -26.779
flat angles C4'-P-C4' energy: -30.611
flat angles P-C4'-P energy: -25.655
tors. eta vs tors. theta energy: -36.347
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: 7, replica: 3
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -477.183347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.183347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.995376 (E_RNA)
where:
Base-Base interactions energy: -317.531
where: short stacking energy: -120.827
Base-Backbone interact. energy: -0.694
local terms energy: -160.770612
where:
bonds (distance) C4'-P energy: -35.114
bonds (distance) P-C4' energy: -36.215
flat angles C4'-P-C4' energy: -30.813
flat angles P-C4'-P energy: -26.270
tors. eta vs tors. theta energy: -32.358
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -453.915052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.915052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.501250 (E_RNA)
where:
Base-Base interactions energy: -316.172
where: short stacking energy: -125.954
Base-Backbone interact. energy: -0.866
local terms energy: -138.463029
where:
bonds (distance) C4'-P energy: -30.024
bonds (distance) P-C4' energy: -35.758
flat angles C4'-P-C4' energy: -26.283
flat angles P-C4'-P energy: -13.781
tors. eta vs tors. theta energy: -32.616
Dist. restrs. and SS energy: 1.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -438.267650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.267650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.928844 (E_RNA)
where:
Base-Base interactions energy: -305.264
where: short stacking energy: -121.058
Base-Backbone interact. energy: -0.528
local terms energy: -133.136842
where:
bonds (distance) C4'-P energy: -22.730
bonds (distance) P-C4' energy: -26.470
flat angles C4'-P-C4' energy: -25.895
flat angles P-C4'-P energy: -23.143
tors. eta vs tors. theta energy: -34.898
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -449.572527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.572527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.708046 (E_RNA)
where:
Base-Base interactions energy: -316.417
where: short stacking energy: -121.623
Base-Backbone interact. energy: -0.430
local terms energy: -133.861828
where:
bonds (distance) C4'-P energy: -20.909
bonds (distance) P-C4' energy: -27.788
flat angles C4'-P-C4' energy: -29.537
flat angles P-C4'-P energy: -19.479
tors. eta vs tors. theta energy: -36.149
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: 1, replica: 4
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -555.155470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.155470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.448697 (E_RNA)
where:
Base-Base interactions energy: -389.786
where: short stacking energy: -156.421
Base-Backbone interact. energy: -0.443
local terms energy: -165.220232
where:
bonds (distance) C4'-P energy: -31.326
bonds (distance) P-C4' energy: -32.303
flat angles C4'-P-C4' energy: -35.122
flat angles P-C4'-P energy: -27.117
tors. eta vs tors. theta energy: -39.352
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: 5
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -536.419940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.419940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.101672 (E_RNA)
where:
Base-Base interactions energy: -373.980
where: short stacking energy: -153.436
Base-Backbone interact. energy: -0.031
local terms energy: -163.090757
where:
bonds (distance) C4'-P energy: -27.155
bonds (distance) P-C4' energy: -35.136
flat angles C4'-P-C4' energy: -39.921
flat angles P-C4'-P energy: -22.227
tors. eta vs tors. theta energy: -38.651
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -522.540859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.540859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.149849 (E_RNA)
where:
Base-Base interactions energy: -362.199
where: short stacking energy: -149.425
Base-Backbone interact. energy: -1.433
local terms energy: -159.518059
where:
bonds (distance) C4'-P energy: -33.454
bonds (distance) P-C4' energy: -27.887
flat angles C4'-P-C4' energy: -36.665
flat angles P-C4'-P energy: -19.684
tors. eta vs tors. theta energy: -41.829
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: 9
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -498.379585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.379585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.026493 (E_RNA)
where:
Base-Base interactions energy: -344.390
where: short stacking energy: -135.967
Base-Backbone interact. energy: -0.712
local terms energy: -153.924940
where:
bonds (distance) C4'-P energy: -26.460
bonds (distance) P-C4' energy: -31.086
flat angles C4'-P-C4' energy: -37.894
flat angles P-C4'-P energy: -20.338
tors. eta vs tors. theta energy: -38.147
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: 5, replica: 10
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -502.798739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.798739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.206924 (E_RNA)
where:
Base-Base interactions energy: -344.230
where: short stacking energy: -125.816
Base-Backbone interact. energy: -1.212
local terms energy: -157.765152
where:
bonds (distance) C4'-P energy: -22.517
bonds (distance) P-C4' energy: -37.850
flat angles C4'-P-C4' energy: -32.704
flat angles P-C4'-P energy: -18.285
tors. eta vs tors. theta energy: -46.408
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: 1
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -500.197347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.197347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.441281 (E_RNA)
where:
Base-Base interactions energy: -353.688
where: short stacking energy: -146.291
Base-Backbone interact. energy: 0.501
local terms energy: -147.253773
where:
bonds (distance) C4'-P energy: -27.187
bonds (distance) P-C4' energy: -30.223
flat angles C4'-P-C4' energy: -30.080
flat angles P-C4'-P energy: -21.588
tors. eta vs tors. theta energy: -38.175
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: 7, replica: 6
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -468.864140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.864140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.109042 (E_RNA)
where:
Base-Base interactions energy: -327.736
where: short stacking energy: -125.761
Base-Backbone interact. energy: -1.163
local terms energy: -140.210065
where:
bonds (distance) C4'-P energy: -22.601
bonds (distance) P-C4' energy: -26.128
flat angles C4'-P-C4' energy: -37.464
flat angles P-C4'-P energy: -16.806
tors. eta vs tors. theta energy: -37.211
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -457.766723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.766723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.846438 (E_RNA)
where:
Base-Base interactions energy: -319.537
where: short stacking energy: -120.270
Base-Backbone interact. energy: -0.421
local terms energy: -138.888774
where:
bonds (distance) C4'-P energy: -28.690
bonds (distance) P-C4' energy: -23.734
flat angles C4'-P-C4' energy: -30.545
flat angles P-C4'-P energy: -17.831
tors. eta vs tors. theta energy: -38.089
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: 9, replica: 7
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -461.278537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.278537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.758925 (E_RNA)
where:
Base-Base interactions energy: -318.765
where: short stacking energy: -124.347
Base-Backbone interact. energy: -0.943
local terms energy: -142.050808
where:
bonds (distance) C4'-P energy: -26.735
bonds (distance) P-C4' energy: -18.649
flat angles C4'-P-C4' energy: -35.840
flat angles P-C4'-P energy: -27.119
tors. eta vs tors. theta energy: -33.708
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: 10, replica: 8
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -408.970266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.970266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.957565 (E_RNA)
where:
Base-Base interactions energy: -274.995
where: short stacking energy: -95.538
Base-Backbone interact. energy: -0.161
local terms energy: -134.802193
where:
bonds (distance) C4'-P energy: -23.472
bonds (distance) P-C4' energy: -30.396
flat angles C4'-P-C4' energy: -32.894
flat angles P-C4'-P energy: -17.106
tors. eta vs tors. theta energy: -30.934
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: 4
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -551.586700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.586700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.799264 (E_RNA)
where:
Base-Base interactions energy: -379.936
where: short stacking energy: -145.905
Base-Backbone interact. energy: -0.745
local terms energy: -171.118694
where:
bonds (distance) C4'-P energy: -36.510
bonds (distance) P-C4' energy: -31.703
flat angles C4'-P-C4' energy: -33.943
flat angles P-C4'-P energy: -26.845
tors. eta vs tors. theta energy: -42.118
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -534.685886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.685886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.752966 (E_RNA)
where:
Base-Base interactions energy: -363.642
where: short stacking energy: -142.169
Base-Backbone interact. energy: -1.108
local terms energy: -171.002253
where:
bonds (distance) C4'-P energy: -34.262
bonds (distance) P-C4' energy: -35.991
flat angles C4'-P-C4' energy: -35.229
flat angles P-C4'-P energy: -24.816
tors. eta vs tors. theta energy: -40.704
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: 3, replica: 5
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -532.270994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.270994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.062848 (E_RNA)
where:
Base-Base interactions energy: -376.287
where: short stacking energy: -150.530
Base-Backbone interact. energy: 0.689
local terms energy: -157.464430
where:
bonds (distance) C4'-P energy: -26.781
bonds (distance) P-C4' energy: -36.705
flat angles C4'-P-C4' energy: -34.644
flat angles P-C4'-P energy: -14.175
tors. eta vs tors. theta energy: -45.159
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: 4, replica: 10
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -521.226728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.226728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.741644 (E_RNA)
where:
Base-Base interactions energy: -357.333
where: short stacking energy: -155.097
Base-Backbone interact. energy: 0.370
local terms energy: -164.778485
where:
bonds (distance) C4'-P energy: -30.144
bonds (distance) P-C4' energy: -29.393
flat angles C4'-P-C4' energy: -39.722
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -41.524
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -488.158585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.158585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.754875 (E_RNA)
where:
Base-Base interactions energy: -349.004
where: short stacking energy: -142.022
Base-Backbone interact. energy: -0.449
local terms energy: -139.301400
where:
bonds (distance) C4'-P energy: -30.036
bonds (distance) P-C4' energy: -26.385
flat angles C4'-P-C4' energy: -32.715
flat angles P-C4'-P energy: -14.482
tors. eta vs tors. theta energy: -35.683
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -478.233225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.233225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.573496 (E_RNA)
where:
Base-Base interactions energy: -334.356
where: short stacking energy: -133.682
Base-Backbone interact. energy: -1.042
local terms energy: -143.176261
where:
bonds (distance) C4'-P energy: -24.724
bonds (distance) P-C4' energy: -26.945
flat angles C4'-P-C4' energy: -29.520
flat angles P-C4'-P energy: -21.869
tors. eta vs tors. theta energy: -40.117
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: 1
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -478.825189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.825189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.373287 (E_RNA)
where:
Base-Base interactions energy: -329.617
where: short stacking energy: -129.423
Base-Backbone interact. energy: -0.060
local terms energy: -149.695990
where:
bonds (distance) C4'-P energy: -29.470
bonds (distance) P-C4' energy: -27.157
flat angles C4'-P-C4' energy: -32.678
flat angles P-C4'-P energy: -25.940
tors. eta vs tors. theta energy: -34.452
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: 3
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -451.132620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.132620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.599074 (E_RNA)
where:
Base-Base interactions energy: -324.467
where: short stacking energy: -121.025
Base-Backbone interact. energy: 0.310
local terms energy: -127.441700
where:
bonds (distance) C4'-P energy: -17.853
bonds (distance) P-C4' energy: -26.506
flat angles C4'-P-C4' energy: -28.843
flat angles P-C4'-P energy: -20.945
tors. eta vs tors. theta energy: -33.295
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: 7
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -445.167764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.167764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.583632 (E_RNA)
where:
Base-Base interactions energy: -310.772
where: short stacking energy: -114.095
Base-Backbone interact. energy: 0.015
local terms energy: -134.826143
where:
bonds (distance) C4'-P energy: -23.090
bonds (distance) P-C4' energy: -31.339
flat angles C4'-P-C4' energy: -27.956
flat angles P-C4'-P energy: -19.617
tors. eta vs tors. theta energy: -32.824
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: 8
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -425.348409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.348409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.911274 (E_RNA)
where:
Base-Base interactions energy: -291.839
where: short stacking energy: -112.656
Base-Backbone interact. energy: 3.040
local terms energy: -137.111818
where:
bonds (distance) C4'-P energy: -27.789
bonds (distance) P-C4' energy: -29.062
flat angles C4'-P-C4' energy: -29.424
flat angles P-C4'-P energy: -20.129
tors. eta vs tors. theta energy: -30.708
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -562.353468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.353468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.047719 (E_RNA)
where:
Base-Base interactions energy: -386.908
where: short stacking energy: -152.120
Base-Backbone interact. energy: 0.212
local terms energy: -176.352194
where:
bonds (distance) C4'-P energy: -33.667
bonds (distance) P-C4' energy: -38.823
flat angles C4'-P-C4' energy: -37.463
flat angles P-C4'-P energy: -25.151
tors. eta vs tors. theta energy: -41.247
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: 2, replica: 2
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -552.477810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.477810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.119237 (E_RNA)
where:
Base-Base interactions energy: -379.740
where: short stacking energy: -157.834
Base-Backbone interact. energy: -1.231
local terms energy: -172.147973
where:
bonds (distance) C4'-P energy: -34.434
bonds (distance) P-C4' energy: -25.871
flat angles C4'-P-C4' energy: -37.212
flat angles P-C4'-P energy: -26.712
tors. eta vs tors. theta energy: -47.920
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -531.098539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.098539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.624442 (E_RNA)
where:
Base-Base interactions energy: -371.555
where: short stacking energy: -150.252
Base-Backbone interact. energy: -0.665
local terms energy: -159.404742
where:
bonds (distance) C4'-P energy: -29.897
bonds (distance) P-C4' energy: -35.434
flat angles C4'-P-C4' energy: -31.127
flat angles P-C4'-P energy: -20.995
tors. eta vs tors. theta energy: -41.952
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: 4, replica: 5
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -517.446843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.446843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.565578 (E_RNA)
where:
Base-Base interactions energy: -356.307
where: short stacking energy: -133.424
Base-Backbone interact. energy: 1.266
local terms energy: -162.525351
where:
bonds (distance) C4'-P energy: -33.395
bonds (distance) P-C4' energy: -34.863
flat angles C4'-P-C4' energy: -31.912
flat angles P-C4'-P energy: -24.713
tors. eta vs tors. theta energy: -37.642
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -487.873759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.873759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.853949 (E_RNA)
where:
Base-Base interactions energy: -328.398
where: short stacking energy: -129.673
Base-Backbone interact. energy: -1.064
local terms energy: -159.391946
where:
bonds (distance) C4'-P energy: -30.123
bonds (distance) P-C4' energy: -33.816
flat angles C4'-P-C4' energy: -35.530
flat angles P-C4'-P energy: -20.010
tors. eta vs tors. theta energy: -39.914
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: 6, replica: 9
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -486.019340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.019340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.565174 (E_RNA)
where:
Base-Base interactions energy: -332.697
where: short stacking energy: -129.933
Base-Backbone interact. energy: -2.840
local terms energy: -151.027510
where:
bonds (distance) C4'-P energy: -31.932
bonds (distance) P-C4' energy: -34.053
flat angles C4'-P-C4' energy: -33.370
flat angles P-C4'-P energy: -23.452
tors. eta vs tors. theta energy: -28.220
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: 7, replica: 3
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -471.754148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.754148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.019292 (E_RNA)
where:
Base-Base interactions energy: -326.207
where: short stacking energy: -133.447
Base-Backbone interact. energy: -0.531
local terms energy: -145.281430
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -34.605
flat angles C4'-P-C4' energy: -33.682
flat angles P-C4'-P energy: -17.486
tors. eta vs tors. theta energy: -31.832
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -466.039682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.039682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.113428 (E_RNA)
where:
Base-Base interactions energy: -325.356
where: short stacking energy: -131.047
Base-Backbone interact. energy: 0.269
local terms energy: -141.026267
where:
bonds (distance) C4'-P energy: -28.844
bonds (distance) P-C4' energy: -26.333
flat angles C4'-P-C4' energy: -31.095
flat angles P-C4'-P energy: -19.719
tors. eta vs tors. theta energy: -35.035
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: 8
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -439.402678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.402678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.735910 (E_RNA)
where:
Base-Base interactions energy: -310.146
where: short stacking energy: -117.947
Base-Backbone interact. energy: -0.402
local terms energy: -129.188407
where:
bonds (distance) C4'-P energy: -18.997
bonds (distance) P-C4' energy: -31.515
flat angles C4'-P-C4' energy: -32.367
flat angles P-C4'-P energy: -15.475
tors. eta vs tors. theta energy: -30.835
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -439.060767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.060767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.324286 (E_RNA)
where:
Base-Base interactions energy: -309.627
where: short stacking energy: -111.523
Base-Backbone interact. energy: -0.704
local terms energy: -128.993568
where:
bonds (distance) C4'-P energy: -27.444
bonds (distance) P-C4' energy: -26.111
flat angles C4'-P-C4' energy: -24.674
flat angles P-C4'-P energy: -20.238
tors. eta vs tors. theta energy: -30.526
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: 4
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -548.451033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.451033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.470557 (E_RNA)
where:
Base-Base interactions energy: -382.044
where: short stacking energy: -150.783
Base-Backbone interact. energy: -2.001
local terms energy: -164.425219
where:
bonds (distance) C4'-P energy: -30.436
bonds (distance) P-C4' energy: -37.483
flat angles C4'-P-C4' energy: -33.754
flat angles P-C4'-P energy: -16.468
tors. eta vs tors. theta energy: -46.284
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -546.803378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.803378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.243300 (E_RNA)
where:
Base-Base interactions energy: -378.252
where: short stacking energy: -149.680
Base-Backbone interact. energy: -0.750
local terms energy: -168.240701
where:
bonds (distance) C4'-P energy: -35.499
bonds (distance) P-C4' energy: -31.676
flat angles C4'-P-C4' energy: -34.938
flat angles P-C4'-P energy: -19.570
tors. eta vs tors. theta energy: -46.557
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: 10
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -543.006813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.006813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.451664 (E_RNA)
where:
Base-Base interactions energy: -376.131
where: short stacking energy: -154.883
Base-Backbone interact. energy: -1.527
local terms energy: -165.793817
where:
bonds (distance) C4'-P energy: -25.855
bonds (distance) P-C4' energy: -35.461
flat angles C4'-P-C4' energy: -34.583
flat angles P-C4'-P energy: -27.476
tors. eta vs tors. theta energy: -42.419
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -519.910310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.910310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.090117 (E_RNA)
where:
Base-Base interactions energy: -377.631
where: short stacking energy: -157.307
Base-Backbone interact. energy: 2.289
local terms energy: -144.748471
where:
bonds (distance) C4'-P energy: -28.286
bonds (distance) P-C4' energy: -29.916
flat angles C4'-P-C4' energy: -26.198
flat angles P-C4'-P energy: -19.388
tors. eta vs tors. theta energy: -40.961
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: 319
Temperature: 1.100000
Total energy: -492.383573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.383573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.209398 (E_RNA)
where:
Base-Base interactions energy: -335.341
where: short stacking energy: -139.652
Base-Backbone interact. energy: 2.376
local terms energy: -160.243889
where:
bonds (distance) C4'-P energy: -27.723
bonds (distance) P-C4' energy: -34.341
flat angles C4'-P-C4' energy: -34.496
flat angles P-C4'-P energy: -26.880
tors. eta vs tors. theta energy: -36.804
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: 3
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -496.740591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.740591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.193330 (E_RNA)
where:
Base-Base interactions energy: -330.957
where: short stacking energy: -135.208
Base-Backbone interact. energy: 0.360
local terms energy: -166.596287
where:
bonds (distance) C4'-P energy: -27.748
bonds (distance) P-C4' energy: -32.750
flat angles C4'-P-C4' energy: -38.485
flat angles P-C4'-P energy: -25.181
tors. eta vs tors. theta energy: -42.432
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -460.681017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.681017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.895111 (E_RNA)
where:
Base-Base interactions energy: -305.557
where: short stacking energy: -121.164
Base-Backbone interact. energy: -0.160
local terms energy: -155.177776
where:
bonds (distance) C4'-P energy: -32.782
bonds (distance) P-C4' energy: -39.024
flat angles C4'-P-C4' energy: -27.919
flat angles P-C4'-P energy: -24.045
tors. eta vs tors. theta energy: -31.408
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: 8, replica: 8
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -452.062625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.062625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.111245 (E_RNA)
where:
Base-Base interactions energy: -315.370
where: short stacking energy: -115.798
Base-Backbone interact. energy: 0.415
local terms energy: -137.156151
where:
bonds (distance) C4'-P energy: -25.806
bonds (distance) P-C4' energy: -27.433
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -15.825
tors. eta vs tors. theta energy: -36.135
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: 9, replica: 1
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -453.843692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.843692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.976869 (E_RNA)
where:
Base-Base interactions energy: -323.886
where: short stacking energy: -125.777
Base-Backbone interact. energy: -0.392
local terms energy: -130.698974
where:
bonds (distance) C4'-P energy: -29.587
bonds (distance) P-C4' energy: -21.758
flat angles C4'-P-C4' energy: -29.559
flat angles P-C4'-P energy: -20.376
tors. eta vs tors. theta energy: -29.418
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -441.343126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.343126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.113000 (E_RNA)
where:
Base-Base interactions energy: -303.489
where: short stacking energy: -117.169
Base-Backbone interact. energy: -1.186
local terms energy: -137.437677
where:
bonds (distance) C4'-P energy: -29.556
bonds (distance) P-C4' energy: -32.363
flat angles C4'-P-C4' energy: -31.212
flat angles P-C4'-P energy: -14.302
tors. eta vs tors. theta energy: -30.004
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -553.929902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.929902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.190610 (E_RNA)
where:
Base-Base interactions energy: -374.397
where: short stacking energy: -144.755
Base-Backbone interact. energy: -0.751
local terms energy: -179.042386
where:
bonds (distance) C4'-P energy: -36.144
bonds (distance) P-C4' energy: -36.842
flat angles C4'-P-C4' energy: -36.300
flat angles P-C4'-P energy: -24.741
tors. eta vs tors. theta energy: -45.015
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: 2
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -540.332908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.332908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.613853 (E_RNA)
where:
Base-Base interactions energy: -376.400
where: short stacking energy: -155.184
Base-Backbone interact. energy: -0.969
local terms energy: -163.245207
where:
bonds (distance) C4'-P energy: -33.572
bonds (distance) P-C4' energy: -32.405
flat angles C4'-P-C4' energy: -36.694
flat angles P-C4'-P energy: -20.901
tors. eta vs tors. theta energy: -39.673
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: 10
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -548.907985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.907985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.348806 (E_RNA)
where:
Base-Base interactions energy: -374.416
where: short stacking energy: -157.838
Base-Backbone interact. energy: -0.695
local terms energy: -174.237953
where:
bonds (distance) C4'-P energy: -33.325
bonds (distance) P-C4' energy: -37.987
flat angles C4'-P-C4' energy: -33.638
flat angles P-C4'-P energy: -23.013
tors. eta vs tors. theta energy: -46.275
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: 320
Temperature: 1.050000
Total energy: -518.568461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.568461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.960480 (E_RNA)
where:
Base-Base interactions energy: -368.330
where: short stacking energy: -133.185
Base-Backbone interact. energy: -0.882
local terms energy: -149.749007
where:
bonds (distance) C4'-P energy: -26.147
bonds (distance) P-C4' energy: -28.860
flat angles C4'-P-C4' energy: -40.864
flat angles P-C4'-P energy: -20.220
tors. eta vs tors. theta energy: -33.658
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: 3
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -507.710444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.710444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.910206 (E_RNA)
where:
Base-Base interactions energy: -348.358
where: short stacking energy: -134.237
Base-Backbone interact. energy: -0.168
local terms energy: -160.384185
where:
bonds (distance) C4'-P energy: -24.887
bonds (distance) P-C4' energy: -34.627
flat angles C4'-P-C4' energy: -33.501
flat angles P-C4'-P energy: -25.766
tors. eta vs tors. theta energy: -41.602
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: 6, replica: 6
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -484.141504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.141504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.395830 (E_RNA)
where:
Base-Base interactions energy: -337.939
where: short stacking energy: -129.090
Base-Backbone interact. energy: -0.181
local terms energy: -146.276468
where:
bonds (distance) C4'-P energy: -22.041
bonds (distance) P-C4' energy: -26.564
flat angles C4'-P-C4' energy: -36.863
flat angles P-C4'-P energy: -23.232
tors. eta vs tors. theta energy: -37.576
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: 7, replica: 8
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -470.608131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.608131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.205247 (E_RNA)
where:
Base-Base interactions energy: -327.275
where: short stacking energy: -125.279
Base-Backbone interact. energy: -0.036
local terms energy: -144.894818
where:
bonds (distance) C4'-P energy: -32.865
bonds (distance) P-C4' energy: -27.774
flat angles C4'-P-C4' energy: -29.165
flat angles P-C4'-P energy: -19.911
tors. eta vs tors. theta energy: -35.181
Dist. restrs. and SS energy: 1.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -450.487607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.487607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.431323 (E_RNA)
where:
Base-Base interactions energy: -322.649
where: short stacking energy: -124.181
Base-Backbone interact. energy: -0.213
local terms energy: -128.569408
where:
bonds (distance) C4'-P energy: -31.245
bonds (distance) P-C4' energy: -20.950
flat angles C4'-P-C4' energy: -28.250
flat angles P-C4'-P energy: -18.875
tors. eta vs tors. theta energy: -29.250
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: 9, replica: 7
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -451.010673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.010673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.201910 (E_RNA)
where:
Base-Base interactions energy: -323.244
where: short stacking energy: -113.690
Base-Backbone interact. energy: -1.102
local terms energy: -126.855146
where:
bonds (distance) C4'-P energy: -18.643
bonds (distance) P-C4' energy: -28.531
flat angles C4'-P-C4' energy: -34.423
flat angles P-C4'-P energy: -11.897
tors. eta vs tors. theta energy: -33.362
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: 10, replica: 1
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -452.432961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.432961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.210292 (E_RNA)
where:
Base-Base interactions energy: -317.636
where: short stacking energy: -130.711
Base-Backbone interact. energy: -1.235
local terms energy: -134.339307
where:
bonds (distance) C4'-P energy: -26.593
bonds (distance) P-C4' energy: -23.170
flat angles C4'-P-C4' energy: -31.830
flat angles P-C4'-P energy: -15.071
tors. eta vs tors. theta energy: -37.675
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -545.265217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.265217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.518175 (E_RNA)
where:
Base-Base interactions energy: -378.814
where: short stacking energy: -151.144
Base-Backbone interact. energy: -1.151
local terms energy: -166.553974
where:
bonds (distance) C4'-P energy: -34.732
bonds (distance) P-C4' energy: -27.446
flat angles C4'-P-C4' energy: -38.066
flat angles P-C4'-P energy: -22.958
tors. eta vs tors. theta energy: -43.353
Dist. restrs. and SS energy: 1.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -542.048341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.048341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.842907 (E_RNA)
where:
Base-Base interactions energy: -376.555
where: short stacking energy: -150.721
Base-Backbone interact. energy: -1.476
local terms energy: -164.811547
where:
bonds (distance) C4'-P energy: -29.994
bonds (distance) P-C4' energy: -30.498
flat angles C4'-P-C4' energy: -33.275
flat angles P-C4'-P energy: -25.634
tors. eta vs tors. theta energy: -45.410
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: 10
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -524.905076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.905076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.068952 (E_RNA)
where:
Base-Base interactions energy: -357.843
where: short stacking energy: -146.916
Base-Backbone interact. energy: 0.068
local terms energy: -168.293758
where:
bonds (distance) C4'-P energy: -33.668
bonds (distance) P-C4' energy: -34.795
flat angles C4'-P-C4' energy: -33.850
flat angles P-C4'-P energy: -22.654
tors. eta vs tors. theta energy: -43.327
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -535.958373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.958373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.212830 (E_RNA)
where:
Base-Base interactions energy: -371.975
where: short stacking energy: -154.218
Base-Backbone interact. energy: -0.000
local terms energy: -164.237311
where:
bonds (distance) C4'-P energy: -31.643
bonds (distance) P-C4' energy: -36.662
flat angles C4'-P-C4' energy: -35.905
flat angles P-C4'-P energy: -17.489
tors. eta vs tors. theta energy: -42.537
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: 5
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -505.379536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.379536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.896460 (E_RNA)
where:
Base-Base interactions energy: -362.572
where: short stacking energy: -146.635
Base-Backbone interact. energy: -0.624
local terms energy: -142.701222
where:
bonds (distance) C4'-P energy: -28.930
bonds (distance) P-C4' energy: -24.337
flat angles C4'-P-C4' energy: -30.502
flat angles P-C4'-P energy: -23.637
tors. eta vs tors. theta energy: -35.295
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: 321
Temperature: 1.150000
Total energy: -493.861853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.861853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.730436 (E_RNA)
where:
Base-Base interactions energy: -333.756
where: short stacking energy: -134.267
Base-Backbone interact. energy: 1.289
local terms energy: -162.263148
where:
bonds (distance) C4'-P energy: -37.469
bonds (distance) P-C4' energy: -34.944
flat angles C4'-P-C4' energy: -29.692
flat angles P-C4'-P energy: -23.330
tors. eta vs tors. theta energy: -36.829
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -468.561154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.561154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.780930 (E_RNA)
where:
Base-Base interactions energy: -334.441
where: short stacking energy: -133.512
Base-Backbone interact. energy: -0.676
local terms energy: -133.663487
where:
bonds (distance) C4'-P energy: -18.509
bonds (distance) P-C4' energy: -26.670
flat angles C4'-P-C4' energy: -27.658
flat angles P-C4'-P energy: -23.160
tors. eta vs tors. theta energy: -37.666
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: 8, replica: 7
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -452.851144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.851144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.172080 (E_RNA)
where:
Base-Base interactions energy: -311.308
where: short stacking energy: -111.493
Base-Backbone interact. energy: -0.619
local terms energy: -141.245398
where:
bonds (distance) C4'-P energy: -28.008
bonds (distance) P-C4' energy: -32.189
flat angles C4'-P-C4' energy: -29.944
flat angles P-C4'-P energy: -16.266
tors. eta vs tors. theta energy: -34.840
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: 9
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -438.088068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.088068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.427502 (E_RNA)
where:
Base-Base interactions energy: -317.125
where: short stacking energy: -127.421
Base-Backbone interact. energy: -0.429
local terms energy: -120.873176
where:
bonds (distance) C4'-P energy: -28.702
bonds (distance) P-C4' energy: -26.791
flat angles C4'-P-C4' energy: -26.548
flat angles P-C4'-P energy: -10.402
tors. eta vs tors. theta energy: -28.431
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: 1
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -446.829668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.829668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.332433 (E_RNA)
where:
Base-Base interactions energy: -313.926
where: short stacking energy: -121.320
Base-Backbone interact. energy: -1.825
local terms energy: -131.581616
where:
bonds (distance) C4'-P energy: -27.593
bonds (distance) P-C4' energy: -33.458
flat angles C4'-P-C4' energy: -30.917
flat angles P-C4'-P energy: -8.370
tors. eta vs tors. theta energy: -31.244
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: 1, replica: 2
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -558.880268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.880268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.501089 (E_RNA)
where:
Base-Base interactions energy: -376.547
where: short stacking energy: -152.274
Base-Backbone interact. energy: -0.743
local terms energy: -182.210632
where:
bonds (distance) C4'-P energy: -32.678
bonds (distance) P-C4' energy: -40.902
flat angles C4'-P-C4' energy: -33.012
flat angles P-C4'-P energy: -30.624
tors. eta vs tors. theta energy: -44.995
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: 2, replica: 4
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -548.241121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.241121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.818463 (E_RNA)
where:
Base-Base interactions energy: -374.300
where: short stacking energy: -153.298
Base-Backbone interact. energy: -0.417
local terms energy: -174.101721
where:
bonds (distance) C4'-P energy: -37.891
bonds (distance) P-C4' energy: -34.092
flat angles C4'-P-C4' energy: -36.181
flat angles P-C4'-P energy: -23.314
tors. eta vs tors. theta energy: -42.624
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -525.021981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.021981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.048088 (E_RNA)
where:
Base-Base interactions energy: -369.401
where: short stacking energy: -142.684
Base-Backbone interact. energy: -2.171
local terms energy: -154.475259
where:
bonds (distance) C4'-P energy: -26.052
bonds (distance) P-C4' energy: -38.315
flat angles C4'-P-C4' energy: -34.936
flat angles P-C4'-P energy: -16.756
tors. eta vs tors. theta energy: -38.416
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -523.480405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.480405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.955165 (E_RNA)
where:
Base-Base interactions energy: -358.422
where: short stacking energy: -154.170
Base-Backbone interact. energy: -0.904
local terms energy: -164.629433
where:
bonds (distance) C4'-P energy: -30.775
bonds (distance) P-C4' energy: -33.859
flat angles C4'-P-C4' energy: -31.727
flat angles P-C4'-P energy: -27.194
tors. eta vs tors. theta energy: -41.075
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: 5, replica: 5
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -510.768557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.768557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.087072 (E_RNA)
where:
Base-Base interactions energy: -366.402
where: short stacking energy: -146.526
Base-Backbone interact. energy: -1.058
local terms energy: -143.627604
where:
bonds (distance) C4'-P energy: -27.265
bonds (distance) P-C4' energy: -33.066
flat angles C4'-P-C4' energy: -30.601
flat angles P-C4'-P energy: -15.722
tors. eta vs tors. theta energy: -36.974
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -487.799188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.799188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.616064 (E_RNA)
where:
Base-Base interactions energy: -337.200
where: short stacking energy: -135.275
Base-Backbone interact. energy: -0.296
local terms energy: -151.120045
where:
bonds (distance) C4'-P energy: -32.859
bonds (distance) P-C4' energy: -31.171
flat angles C4'-P-C4' energy: -28.100
flat angles P-C4'-P energy: -18.864
tors. eta vs tors. theta energy: -40.126
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: 7, replica: 6
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -462.730789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.730789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.861692 (E_RNA)
where:
Base-Base interactions energy: -329.596
where: short stacking energy: -126.614
Base-Backbone interact. energy: -0.449
local terms energy: -132.816738
where:
bonds (distance) C4'-P energy: -28.671
bonds (distance) P-C4' energy: -24.746
flat angles C4'-P-C4' energy: -28.392
flat angles P-C4'-P energy: -20.048
tors. eta vs tors. theta energy: -30.959
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: 7
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -446.138227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.138227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.857505 (E_RNA)
where:
Base-Base interactions energy: -317.892
where: short stacking energy: -123.276
Base-Backbone interact. energy: 1.086
local terms energy: -130.051289
where:
bonds (distance) C4'-P energy: -27.710
bonds (distance) P-C4' energy: -25.735
flat angles C4'-P-C4' energy: -27.703
flat angles P-C4'-P energy: -18.692
tors. eta vs tors. theta energy: -30.211
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -427.627650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.627650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.227501 (E_RNA)
where:
Base-Base interactions energy: -303.545
where: short stacking energy: -107.281
Base-Backbone interact. energy: 1.459
local terms energy: -126.141528
where:
bonds (distance) C4'-P energy: -28.728
bonds (distance) P-C4' energy: -30.956
flat angles C4'-P-C4' energy: -25.242
flat angles P-C4'-P energy: -17.403
tors. eta vs tors. theta energy: -23.812
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: 1
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -440.257627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.257627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.082696 (E_RNA)
where:
Base-Base interactions energy: -307.384
where: short stacking energy: -125.555
Base-Backbone interact. energy: -0.360
local terms energy: -133.338433
where:
bonds (distance) C4'-P energy: -27.363
bonds (distance) P-C4' energy: -32.048
flat angles C4'-P-C4' energy: -30.649
flat angles P-C4'-P energy: -10.020
tors. eta vs tors. theta energy: -33.257
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: 323
Temperature: 0.900000
Total energy: -555.179837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.179837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.907608 (E_RNA)
where:
Base-Base interactions energy: -378.229
where: short stacking energy: -151.361
Base-Backbone interact. energy: -0.480
local terms energy: -177.198576
where:
bonds (distance) C4'-P energy: -33.396
bonds (distance) P-C4' energy: -37.823
flat angles C4'-P-C4' energy: -36.887
flat angles P-C4'-P energy: -26.668
tors. eta vs tors. theta energy: -42.425
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -538.263543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.263543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.976989 (E_RNA)
where:
Base-Base interactions energy: -377.600
where: short stacking energy: -161.107
Base-Backbone interact. energy: 0.883
local terms energy: -162.259781
where:
bonds (distance) C4'-P energy: -25.680
bonds (distance) P-C4' energy: -37.341
flat angles C4'-P-C4' energy: -35.660
flat angles P-C4'-P energy: -21.010
tors. eta vs tors. theta energy: -42.569
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: 3, replica: 4
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -513.772002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.772002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.128735 (E_RNA)
where:
Base-Base interactions energy: -353.477
where: short stacking energy: -139.942
Base-Backbone interact. energy: -1.092
local terms energy: -159.559465
where:
bonds (distance) C4'-P energy: -30.210
bonds (distance) P-C4' energy: -33.015
flat angles C4'-P-C4' energy: -38.430
flat angles P-C4'-P energy: -16.942
tors. eta vs tors. theta energy: -40.963
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: 5
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -516.602843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.602843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.998869 (E_RNA)
where:
Base-Base interactions energy: -358.810
where: short stacking energy: -137.901
Base-Backbone interact. energy: -0.326
local terms energy: -157.862556
where:
bonds (distance) C4'-P energy: -31.891
bonds (distance) P-C4' energy: -32.325
flat angles C4'-P-C4' energy: -35.093
flat angles P-C4'-P energy: -26.236
tors. eta vs tors. theta energy: -32.318
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: 5, replica: 3
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -504.858997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.858997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.779411 (E_RNA)
where:
Base-Base interactions energy: -343.437
where: short stacking energy: -131.506
Base-Backbone interact. energy: -0.184
local terms energy: -162.158193
where:
bonds (distance) C4'-P energy: -30.287
bonds (distance) P-C4' energy: -31.162
flat angles C4'-P-C4' energy: -36.763
flat angles P-C4'-P energy: -21.356
tors. eta vs tors. theta energy: -42.590
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: 6, replica: 6
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -476.902603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.902603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.085199 (E_RNA)
where:
Base-Base interactions energy: -337.743
where: short stacking energy: -138.333
Base-Backbone interact. energy: 0.083
local terms energy: -139.425873
where:
bonds (distance) C4'-P energy: -27.392
bonds (distance) P-C4' energy: -20.549
flat angles C4'-P-C4' energy: -32.366
flat angles P-C4'-P energy: -24.070
tors. eta vs tors. theta energy: -35.048
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: 7, replica: 8
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -470.937775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.937775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.453490 (E_RNA)
where:
Base-Base interactions energy: -328.591
where: short stacking energy: -129.172
Base-Backbone interact. energy: -0.575
local terms energy: -142.286601
where:
bonds (distance) C4'-P energy: -26.193
bonds (distance) P-C4' energy: -27.667
flat angles C4'-P-C4' energy: -29.695
flat angles P-C4'-P energy: -19.972
tors. eta vs tors. theta energy: -38.759
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -447.080580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.080580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.750289 (E_RNA)
where:
Base-Base interactions energy: -308.285
where: short stacking energy: -121.286
Base-Backbone interact. energy: -1.813
local terms energy: -137.651655
where:
bonds (distance) C4'-P energy: -30.426
bonds (distance) P-C4' energy: -28.171
flat angles C4'-P-C4' energy: -32.136
flat angles P-C4'-P energy: -18.507
tors. eta vs tors. theta energy: -28.411
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: 9
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -406.802113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.802113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.372463 (E_RNA)
where:
Base-Base interactions energy: -298.348
where: short stacking energy: -106.209
Base-Backbone interact. energy: -0.214
local terms energy: -108.810714
where:
bonds (distance) C4'-P energy: -26.233
bonds (distance) P-C4' energy: -27.297
flat angles C4'-P-C4' energy: -16.027
flat angles P-C4'-P energy: -18.108
tors. eta vs tors. theta energy: -21.145
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: 10, replica: 1
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -437.720269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.720269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.915593 (E_RNA)
where:
Base-Base interactions energy: -305.560
where: short stacking energy: -117.249
Base-Backbone interact. energy: 3.662
local terms energy: -137.017465
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -21.833
flat angles C4'-P-C4' energy: -31.928
flat angles P-C4'-P energy: -18.346
tors. eta vs tors. theta energy: -38.451
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -540.616882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.616882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.085537 (E_RNA)
where:
Base-Base interactions energy: -367.954
where: short stacking energy: -150.002
Base-Backbone interact. energy: -0.860
local terms energy: -172.272300
where:
bonds (distance) C4'-P energy: -32.016
bonds (distance) P-C4' energy: -33.473
flat angles C4'-P-C4' energy: -35.372
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -48.335
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: 2
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -541.651485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.651485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.461556 (E_RNA)
where:
Base-Base interactions energy: -374.094
where: short stacking energy: -148.642
Base-Backbone interact. energy: -0.384
local terms energy: -167.983323
where:
bonds (distance) C4'-P energy: -29.304
bonds (distance) P-C4' energy: -35.752
flat angles C4'-P-C4' energy: -38.644
flat angles P-C4'-P energy: -24.772
tors. eta vs tors. theta energy: -39.511
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -530.704398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.704398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.131429 (E_RNA)
where:
Base-Base interactions energy: -370.250
where: short stacking energy: -139.327
Base-Backbone interact. energy: -0.549
local terms energy: -160.332178
where:
bonds (distance) C4'-P energy: -29.293
bonds (distance) P-C4' energy: -35.419
flat angles C4'-P-C4' energy: -26.982
flat angles P-C4'-P energy: -23.716
tors. eta vs tors. theta energy: -44.923
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: 5
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -498.287824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.287824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.427632 (E_RNA)
where:
Base-Base interactions energy: -339.489
where: short stacking energy: -134.597
Base-Backbone interact. energy: 1.439
local terms energy: -160.377669
where:
bonds (distance) C4'-P energy: -31.559
bonds (distance) P-C4' energy: -35.970
flat angles C4'-P-C4' energy: -31.873
flat angles P-C4'-P energy: -21.443
tors. eta vs tors. theta energy: -39.532
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: 5, replica: 3
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -502.534781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.534781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.276804 (E_RNA)
where:
Base-Base interactions energy: -350.110
where: short stacking energy: -135.749
Base-Backbone interact. energy: -0.782
local terms energy: -152.384739
where:
bonds (distance) C4'-P energy: -30.485
bonds (distance) P-C4' energy: -34.112
flat angles C4'-P-C4' energy: -36.489
flat angles P-C4'-P energy: -17.135
tors. eta vs tors. theta energy: -34.164
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -476.465395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.465395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.926933 (E_RNA)
where:
Base-Base interactions energy: -327.718
where: short stacking energy: -116.869
Base-Backbone interact. energy: -0.259
local terms energy: -148.950543
where:
bonds (distance) C4'-P energy: -28.037
bonds (distance) P-C4' energy: -31.382
flat angles C4'-P-C4' energy: -34.526
flat angles P-C4'-P energy: -20.223
tors. eta vs tors. theta energy: -34.782
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: 7
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -453.753014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.753014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.940280 (E_RNA)
where:
Base-Base interactions energy: -312.764
where: short stacking energy: -120.844
Base-Backbone interact. energy: -1.043
local terms energy: -142.133465
where:
bonds (distance) C4'-P energy: -31.984
bonds (distance) P-C4' energy: -24.233
flat angles C4'-P-C4' energy: -30.710
flat angles P-C4'-P energy: -22.715
tors. eta vs tors. theta energy: -32.491
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -454.598768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.598768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.023717 (E_RNA)
where:
Base-Base interactions energy: -314.271
where: short stacking energy: -124.151
Base-Backbone interact. energy: 1.165
local terms energy: -141.917474
where:
bonds (distance) C4'-P energy: -23.836
bonds (distance) P-C4' energy: -30.694
flat angles C4'-P-C4' energy: -30.539
flat angles P-C4'-P energy: -19.613
tors. eta vs tors. theta energy: -37.235
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -438.646552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.646552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.071431 (E_RNA)
where:
Base-Base interactions energy: -308.836
where: short stacking energy: -117.565
Base-Backbone interact. energy: -1.577
local terms energy: -128.658218
where:
bonds (distance) C4'-P energy: -28.402
bonds (distance) P-C4' energy: -22.577
flat angles C4'-P-C4' energy: -26.437
flat angles P-C4'-P energy: -16.820
tors. eta vs tors. theta energy: -34.422
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -412.377772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.377772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.519640 (E_RNA)
where:
Base-Base interactions energy: -292.137
where: short stacking energy: -104.848
Base-Backbone interact. energy: 0.535
local terms energy: -120.917588
where:
bonds (distance) C4'-P energy: -23.680
bonds (distance) P-C4' energy: -29.322
flat angles C4'-P-C4' energy: -23.879
flat angles P-C4'-P energy: -15.207
tors. eta vs tors. theta energy: -28.829
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: 1, replica: 10
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -554.528045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.528045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.496125 (E_RNA)
where:
Base-Base interactions energy: -377.034
where: short stacking energy: -147.358
Base-Backbone interact. energy: -2.334
local terms energy: -176.128009
where:
bonds (distance) C4'-P energy: -32.031
bonds (distance) P-C4' energy: -34.755
flat angles C4'-P-C4' energy: -37.966
flat angles P-C4'-P energy: -23.768
tors. eta vs tors. theta energy: -47.609
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: 2, replica: 2
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -546.094791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.094791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.805792 (E_RNA)
where:
Base-Base interactions energy: -384.680
where: short stacking energy: -151.015
Base-Backbone interact. energy: 1.109
local terms energy: -164.234886
where:
bonds (distance) C4'-P energy: -32.963
bonds (distance) P-C4' energy: -28.988
flat angles C4'-P-C4' energy: -39.979
flat angles P-C4'-P energy: -19.767
tors. eta vs tors. theta energy: -42.538
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -515.699029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.699029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.412544 (E_RNA)
where:
Base-Base interactions energy: -346.856
where: short stacking energy: -140.756
Base-Backbone interact. energy: -0.764
local terms energy: -168.792543
where:
bonds (distance) C4'-P energy: -34.244
bonds (distance) P-C4' energy: -32.736
flat angles C4'-P-C4' energy: -35.942
flat angles P-C4'-P energy: -27.609
tors. eta vs tors. theta energy: -38.261
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: 3
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -514.504004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.504004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.404603 (E_RNA)
where:
Base-Base interactions energy: -360.889
where: short stacking energy: -148.036
Base-Backbone interact. energy: -1.306
local terms energy: -153.210156
where:
bonds (distance) C4'-P energy: -31.427
bonds (distance) P-C4' energy: -26.949
flat angles C4'-P-C4' energy: -31.219
flat angles P-C4'-P energy: -18.854
tors. eta vs tors. theta energy: -44.761
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -494.886230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.886230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.252917 (E_RNA)
where:
Base-Base interactions energy: -334.705
where: short stacking energy: -127.535
Base-Backbone interact. energy: -0.501
local terms energy: -160.047050
where:
bonds (distance) C4'-P energy: -32.698
bonds (distance) P-C4' energy: -33.898
flat angles C4'-P-C4' energy: -34.432
flat angles P-C4'-P energy: -25.124
tors. eta vs tors. theta energy: -33.895
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: 7
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -477.227530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.227530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.916391 (E_RNA)
where:
Base-Base interactions energy: -328.195
where: short stacking energy: -128.829
Base-Backbone interact. energy: -0.928
local terms energy: -149.793713
where:
bonds (distance) C4'-P energy: -26.834
bonds (distance) P-C4' energy: -34.693
flat angles C4'-P-C4' energy: -33.340
flat angles P-C4'-P energy: -15.597
tors. eta vs tors. theta energy: -39.331
Dist. restrs. and SS energy: 1.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -450.879985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.879985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.183169 (E_RNA)
where:
Base-Base interactions energy: -314.008
where: short stacking energy: -118.984
Base-Backbone interact. energy: 0.321
local terms energy: -137.496350
where:
bonds (distance) C4'-P energy: -32.591
bonds (distance) P-C4' energy: -29.464
flat angles C4'-P-C4' energy: -29.336
flat angles P-C4'-P energy: -18.159
tors. eta vs tors. theta energy: -27.946
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: 1
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -446.747821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.747821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.873162 (E_RNA)
where:
Base-Base interactions energy: -317.103
where: short stacking energy: -124.686
Base-Backbone interact. energy: -0.513
local terms energy: -129.257276
where:
bonds (distance) C4'-P energy: -31.452
bonds (distance) P-C4' energy: -30.100
flat angles C4'-P-C4' energy: -29.541
flat angles P-C4'-P energy: -9.737
tors. eta vs tors. theta energy: -28.427
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: 9, replica: 8
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -465.412775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.412775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.410396 (E_RNA)
where:
Base-Base interactions energy: -333.807
where: short stacking energy: -130.158
Base-Backbone interact. energy: 2.895
local terms energy: -135.497905
where:
bonds (distance) C4'-P energy: -20.466
bonds (distance) P-C4' energy: -28.881
flat angles C4'-P-C4' energy: -28.685
flat angles P-C4'-P energy: -22.151
tors. eta vs tors. theta energy: -35.315
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: 10, replica: 9
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -415.997176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.997176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.411087 (E_RNA)
where:
Base-Base interactions energy: -292.359
where: short stacking energy: -107.256
Base-Backbone interact. energy: -0.621
local terms energy: -123.431235
where:
bonds (distance) C4'-P energy: -25.607
bonds (distance) P-C4' energy: -28.002
flat angles C4'-P-C4' energy: -31.693
flat angles P-C4'-P energy: -15.898
tors. eta vs tors. theta energy: -22.231
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -561.942489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.942489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.208542 (E_RNA)
where:
Base-Base interactions energy: -386.788
where: short stacking energy: -155.951
Base-Backbone interact. energy: -0.393
local terms energy: -175.027845
where:
bonds (distance) C4'-P energy: -36.058
bonds (distance) P-C4' energy: -33.663
flat angles C4'-P-C4' energy: -36.668
flat angles P-C4'-P energy: -23.872
tors. eta vs tors. theta energy: -44.767
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: 2
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -551.218701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.218701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.526541 (E_RNA)
where:
Base-Base interactions energy: -387.502
where: short stacking energy: -155.323
Base-Backbone interact. energy: -1.262
local terms energy: -163.762586
where:
bonds (distance) C4'-P energy: -23.466
bonds (distance) P-C4' energy: -40.372
flat angles C4'-P-C4' energy: -37.521
flat angles P-C4'-P energy: -20.673
tors. eta vs tors. theta energy: -41.731
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: 3, replica: 3
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -532.992319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.992319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.920867 (E_RNA)
where:
Base-Base interactions energy: -365.297
where: short stacking energy: -148.964
Base-Backbone interact. energy: -0.232
local terms energy: -168.391507
where:
bonds (distance) C4'-P energy: -33.877
bonds (distance) P-C4' energy: -30.967
flat angles C4'-P-C4' energy: -37.117
flat angles P-C4'-P energy: -25.014
tors. eta vs tors. theta energy: -41.416
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: 4, replica: 4
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -515.223320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.223320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.502768 (E_RNA)
where:
Base-Base interactions energy: -361.563
where: short stacking energy: -151.870
Base-Backbone interact. energy: -0.618
local terms energy: -153.321850
where:
bonds (distance) C4'-P energy: -36.880
bonds (distance) P-C4' energy: -27.626
flat angles C4'-P-C4' energy: -33.397
flat angles P-C4'-P energy: -15.808
tors. eta vs tors. theta energy: -39.611
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -507.384600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.384600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.781989 (E_RNA)
where:
Base-Base interactions energy: -352.947
where: short stacking energy: -139.271
Base-Backbone interact. energy: 0.502
local terms energy: -155.336789
where:
bonds (distance) C4'-P energy: -23.624
bonds (distance) P-C4' energy: -36.401
flat angles C4'-P-C4' energy: -31.069
flat angles P-C4'-P energy: -22.455
tors. eta vs tors. theta energy: -41.787
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: 5
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -484.555003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.555003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.212687 (E_RNA)
where:
Base-Base interactions energy: -335.285
where: short stacking energy: -131.411
Base-Backbone interact. energy: -0.290
local terms energy: -149.637330
where:
bonds (distance) C4'-P energy: -22.864
bonds (distance) P-C4' energy: -32.997
flat angles C4'-P-C4' energy: -38.413
flat angles P-C4'-P energy: -21.957
tors. eta vs tors. theta energy: -33.407
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -466.355905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.355905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.739730 (E_RNA)
where:
Base-Base interactions energy: -307.779
where: short stacking energy: -133.660
Base-Backbone interact. energy: -0.686
local terms energy: -158.274970
where:
bonds (distance) C4'-P energy: -33.415
bonds (distance) P-C4' energy: -34.681
flat angles C4'-P-C4' energy: -27.974
flat angles P-C4'-P energy: -20.790
tors. eta vs tors. theta energy: -41.416
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -422.280412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.280412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.680101 (E_RNA)
where:
Base-Base interactions energy: -287.820
where: short stacking energy: -112.982
Base-Backbone interact. energy: -0.886
local terms energy: -133.974932
where:
bonds (distance) C4'-P energy: -27.225
bonds (distance) P-C4' energy: -28.011
flat angles C4'-P-C4' energy: -32.182
flat angles P-C4'-P energy: -16.146
tors. eta vs tors. theta energy: -30.410
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: 8
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -456.632767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.632767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.928682 (E_RNA)
where:
Base-Base interactions energy: -303.364
where: short stacking energy: -129.435
Base-Backbone interact. energy: 0.481
local terms energy: -155.045457
where:
bonds (distance) C4'-P energy: -29.250
bonds (distance) P-C4' energy: -34.586
flat angles C4'-P-C4' energy: -32.792
flat angles P-C4'-P energy: -18.662
tors. eta vs tors. theta energy: -39.756
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -428.441359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.441359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.491370 (E_RNA)
where:
Base-Base interactions energy: -295.928
where: short stacking energy: -106.290
Base-Backbone interact. energy: 1.487
local terms energy: -134.051015
where:
bonds (distance) C4'-P energy: -28.392
bonds (distance) P-C4' energy: -26.113
flat angles C4'-P-C4' energy: -28.700
flat angles P-C4'-P energy: -16.455
tors. eta vs tors. theta energy: -34.390
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -554.235602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.235602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.629651 (E_RNA)
where:
Base-Base interactions energy: -376.509
where: short stacking energy: -145.350
Base-Backbone interact. energy: -0.705
local terms energy: -177.414872
where:
bonds (distance) C4'-P energy: -36.015
bonds (distance) P-C4' energy: -35.361
flat angles C4'-P-C4' energy: -37.644
flat angles P-C4'-P energy: -23.616
tors. eta vs tors. theta energy: -44.778
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -533.405435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.405435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.378947 (E_RNA)
where:
Base-Base interactions energy: -357.238
where: short stacking energy: -141.969
Base-Backbone interact. energy: -0.443
local terms energy: -177.697432
where:
bonds (distance) C4'-P energy: -35.846
bonds (distance) P-C4' energy: -36.380
flat angles C4'-P-C4' energy: -35.742
flat angles P-C4'-P energy: -26.770
tors. eta vs tors. theta energy: -42.960
Dist. restrs. and SS energy: 1.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -542.359464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.359464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.441383 (E_RNA)
where:
Base-Base interactions energy: -377.791
where: short stacking energy: -153.999
Base-Backbone interact. energy: -0.588
local terms energy: -165.062447
where:
bonds (distance) C4'-P energy: -31.011
bonds (distance) P-C4' energy: -30.391
flat angles C4'-P-C4' energy: -34.117
flat angles P-C4'-P energy: -21.313
tors. eta vs tors. theta energy: -48.230
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -512.540069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.540069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.900986 (E_RNA)
where:
Base-Base interactions energy: -353.768
where: short stacking energy: -149.897
Base-Backbone interact. energy: 1.827
local terms energy: -161.960014
where:
bonds (distance) C4'-P energy: -27.658
bonds (distance) P-C4' energy: -33.264
flat angles C4'-P-C4' energy: -35.993
flat angles P-C4'-P energy: -19.360
tors. eta vs tors. theta energy: -45.685
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: 5, replica: 7
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -490.575140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.575140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.107584 (E_RNA)
where:
Base-Base interactions energy: -348.089
where: short stacking energy: -139.278
Base-Backbone interact. energy: -0.874
local terms energy: -142.143985
where:
bonds (distance) C4'-P energy: -25.218
bonds (distance) P-C4' energy: -30.293
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -15.570
tors. eta vs tors. theta energy: -40.383
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -469.220099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.220099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.924307 (E_RNA)
where:
Base-Base interactions energy: -332.005
where: short stacking energy: -139.587
Base-Backbone interact. energy: -0.859
local terms energy: -137.059603
where:
bonds (distance) C4'-P energy: -28.200
bonds (distance) P-C4' energy: -27.201
flat angles C4'-P-C4' energy: -27.764
flat angles P-C4'-P energy: -12.558
tors. eta vs tors. theta energy: -41.336
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -464.505265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.505265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.854589 (E_RNA)
where:
Base-Base interactions energy: -329.228
where: short stacking energy: -139.232
Base-Backbone interact. energy: 0.118
local terms energy: -135.745419
where:
bonds (distance) C4'-P energy: -26.473
bonds (distance) P-C4' energy: -21.885
flat angles C4'-P-C4' energy: -30.037
flat angles P-C4'-P energy: -20.422
tors. eta vs tors. theta energy: -36.928
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: 8, replica: 8
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -479.105780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.105780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.320833 (E_RNA)
where:
Base-Base interactions energy: -327.102
where: short stacking energy: -129.981
Base-Backbone interact. energy: 2.119
local terms energy: -154.338283
where:
bonds (distance) C4'-P energy: -32.267
bonds (distance) P-C4' energy: -32.258
flat angles C4'-P-C4' energy: -32.714
flat angles P-C4'-P energy: -19.969
tors. eta vs tors. theta energy: -37.130
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -411.544921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.544921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.933303 (E_RNA)
where:
Base-Base interactions energy: -290.114
where: short stacking energy: -113.107
Base-Backbone interact. energy: -0.822
local terms energy: -120.997529
where:
bonds (distance) C4'-P energy: -33.398
bonds (distance) P-C4' energy: -28.308
flat angles C4'-P-C4' energy: -23.350
flat angles P-C4'-P energy: -10.171
tors. eta vs tors. theta energy: -25.772
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -445.566781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.566781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.061091 (E_RNA)
where:
Base-Base interactions energy: -305.051
where: short stacking energy: -120.653
Base-Backbone interact. energy: 0.296
local terms energy: -142.305860
where:
bonds (distance) C4'-P energy: -31.790
bonds (distance) P-C4' energy: -28.486
flat angles C4'-P-C4' energy: -28.354
flat angles P-C4'-P energy: -18.687
tors. eta vs tors. theta energy: -34.988
Dist. restrs. and SS energy: 1.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -556.929845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.929845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.205215 (E_RNA)
where:
Base-Base interactions energy: -376.889
where: short stacking energy: -159.991
Base-Backbone interact. energy: -0.675
local terms energy: -179.641636
where:
bonds (distance) C4'-P energy: -37.100
bonds (distance) P-C4' energy: -35.267
flat angles C4'-P-C4' energy: -32.077
flat angles P-C4'-P energy: -26.837
tors. eta vs tors. theta energy: -48.361
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: 2, replica: 3
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -552.131180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.131180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.230242 (E_RNA)
where:
Base-Base interactions energy: -388.002
where: short stacking energy: -150.658
Base-Backbone interact. energy: -1.620
local terms energy: -162.607871
where:
bonds (distance) C4'-P energy: -29.770
bonds (distance) P-C4' energy: -33.168
flat angles C4'-P-C4' energy: -35.901
flat angles P-C4'-P energy: -27.128
tors. eta vs tors. theta energy: -36.640
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -518.331930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.331930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.865454 (E_RNA)
where:
Base-Base interactions energy: -349.559
where: short stacking energy: -154.967
Base-Backbone interact. energy: -2.693
local terms energy: -166.613610
where:
bonds (distance) C4'-P energy: -29.947
bonds (distance) P-C4' energy: -34.298
flat angles C4'-P-C4' energy: -34.474
flat angles P-C4'-P energy: -26.352
tors. eta vs tors. theta energy: -41.543
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: 2
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -522.931093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.931093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.425051 (E_RNA)
where:
Base-Base interactions energy: -361.709
where: short stacking energy: -141.888
Base-Backbone interact. energy: -0.699
local terms energy: -162.016817
where:
bonds (distance) C4'-P energy: -28.211
bonds (distance) P-C4' energy: -33.976
flat angles C4'-P-C4' energy: -36.592
flat angles P-C4'-P energy: -19.436
tors. eta vs tors. theta energy: -43.802
Dist. restrs. and SS energy: 1.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -503.273550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.273550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.686026 (E_RNA)
where:
Base-Base interactions energy: -351.387
where: short stacking energy: -152.309
Base-Backbone interact. energy: -0.442
local terms energy: -151.857182
where:
bonds (distance) C4'-P energy: -32.963
bonds (distance) P-C4' energy: -25.660
flat angles C4'-P-C4' energy: -33.284
flat angles P-C4'-P energy: -16.561
tors. eta vs tors. theta energy: -43.389
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -473.718365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.718365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.088803 (E_RNA)
where:
Base-Base interactions energy: -329.463
where: short stacking energy: -125.143
Base-Backbone interact. energy: -0.570
local terms energy: -144.055967
where:
bonds (distance) C4'-P energy: -31.701
bonds (distance) P-C4' energy: -33.945
flat angles C4'-P-C4' energy: -29.150
flat angles P-C4'-P energy: -14.854
tors. eta vs tors. theta energy: -34.405
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -462.949960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.949960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.360443 (E_RNA)
where:
Base-Base interactions energy: -317.217
where: short stacking energy: -126.804
Base-Backbone interact. energy: 4.099
local terms energy: -150.241783
where:
bonds (distance) C4'-P energy: -36.082
bonds (distance) P-C4' energy: -29.390
flat angles C4'-P-C4' energy: -32.116
flat angles P-C4'-P energy: -16.781
tors. eta vs tors. theta energy: -35.873
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: 5
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -462.838993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.838993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.192768 (E_RNA)
where:
Base-Base interactions energy: -319.746
where: short stacking energy: -123.796
Base-Backbone interact. energy: -0.844
local terms energy: -142.603066
where:
bonds (distance) C4'-P energy: -34.609
bonds (distance) P-C4' energy: -31.705
flat angles C4'-P-C4' energy: -32.919
flat angles P-C4'-P energy: -16.002
tors. eta vs tors. theta energy: -27.368
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -458.746876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.746876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.212393 (E_RNA)
where:
Base-Base interactions energy: -321.887
where: short stacking energy: -119.178
Base-Backbone interact. energy: 0.388
local terms energy: -142.713959
where:
bonds (distance) C4'-P energy: -20.239
bonds (distance) P-C4' energy: -29.992
flat angles C4'-P-C4' energy: -38.060
flat angles P-C4'-P energy: -17.780
tors. eta vs tors. theta energy: -36.643
Dist. restrs. and SS energy: 5.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -433.469997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.469997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.121800 (E_RNA)
where:
Base-Base interactions energy: -296.728
where: short stacking energy: -120.329
Base-Backbone interact. energy: -0.745
local terms energy: -137.648841
where:
bonds (distance) C4'-P energy: -27.755
bonds (distance) P-C4' energy: -32.276
flat angles C4'-P-C4' energy: -31.870
flat angles P-C4'-P energy: -13.460
tors. eta vs tors. theta energy: -32.289
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: 1, replica: 10
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -557.200348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.200348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.678401 (E_RNA)
where:
Base-Base interactions energy: -386.856
where: short stacking energy: -162.068
Base-Backbone interact. energy: -1.841
local terms energy: -168.980782
where:
bonds (distance) C4'-P energy: -30.047
bonds (distance) P-C4' energy: -33.018
flat angles C4'-P-C4' energy: -33.228
flat angles P-C4'-P energy: -22.354
tors. eta vs tors. theta energy: -50.334
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -532.167460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.167460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.278936 (E_RNA)
where:
Base-Base interactions energy: -368.574
where: short stacking energy: -152.039
Base-Backbone interact. energy: -0.525
local terms energy: -163.179500
where:
bonds (distance) C4'-P energy: -31.711
bonds (distance) P-C4' energy: -31.939
flat angles C4'-P-C4' energy: -36.858
flat angles P-C4'-P energy: -21.303
tors. eta vs tors. theta energy: -41.369
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -520.781063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.781063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.165298 (E_RNA)
where:
Base-Base interactions energy: -361.993
where: short stacking energy: -137.426
Base-Backbone interact. energy: -1.599
local terms energy: -159.573367
where:
bonds (distance) C4'-P energy: -29.766
bonds (distance) P-C4' energy: -31.015
flat angles C4'-P-C4' energy: -38.367
flat angles P-C4'-P energy: -24.647
tors. eta vs tors. theta energy: -35.779
Dist. restrs. and SS energy: 2.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -519.478709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.478709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.654940 (E_RNA)
where:
Base-Base interactions energy: -350.929
where: short stacking energy: -144.886
Base-Backbone interact. energy: -1.467
local terms energy: -168.258761
where:
bonds (distance) C4'-P energy: -28.336
bonds (distance) P-C4' energy: -38.185
flat angles C4'-P-C4' energy: -34.026
flat angles P-C4'-P energy: -21.085
tors. eta vs tors. theta energy: -46.626
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -487.007261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.007261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.455809 (E_RNA)
where:
Base-Base interactions energy: -334.074
where: short stacking energy: -133.312
Base-Backbone interact. energy: 1.319
local terms energy: -154.700864
where:
bonds (distance) C4'-P energy: -29.465
bonds (distance) P-C4' energy: -26.337
flat angles C4'-P-C4' energy: -37.509
flat angles P-C4'-P energy: -25.107
tors. eta vs tors. theta energy: -36.284
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: 6, replica: 8
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -484.295088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.295088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.041173 (E_RNA)
where:
Base-Base interactions energy: -351.829
where: short stacking energy: -147.404
Base-Backbone interact. energy: 0.546
local terms energy: -133.758238
where:
bonds (distance) C4'-P energy: -16.968
bonds (distance) P-C4' energy: -23.747
flat angles C4'-P-C4' energy: -36.076
flat angles P-C4'-P energy: -19.663
tors. eta vs tors. theta energy: -37.305
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: 7, replica: 7
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -481.242807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.242807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.587098 (E_RNA)
where:
Base-Base interactions energy: -336.858
where: short stacking energy: -132.336
Base-Backbone interact. energy: -1.179
local terms energy: -143.550337
where:
bonds (distance) C4'-P energy: -26.137
bonds (distance) P-C4' energy: -23.905
flat angles C4'-P-C4' energy: -32.265
flat angles P-C4'-P energy: -20.887
tors. eta vs tors. theta energy: -40.357
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: 5
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -454.337816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.337816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.449136 (E_RNA)
where:
Base-Base interactions energy: -314.428
where: short stacking energy: -123.028
Base-Backbone interact. energy: 0.104
local terms energy: -141.125354
where:
bonds (distance) C4'-P energy: -32.305
bonds (distance) P-C4' energy: -25.045
flat angles C4'-P-C4' energy: -36.130
flat angles P-C4'-P energy: -15.469
tors. eta vs tors. theta energy: -32.176
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: 9, replica: 9
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -423.987948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.987948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.265691 (E_RNA)
where:
Base-Base interactions energy: -290.762
where: short stacking energy: -109.060
Base-Backbone interact. energy: -0.947
local terms energy: -132.556964
where:
bonds (distance) C4'-P energy: -27.242
bonds (distance) P-C4' energy: -22.379
flat angles C4'-P-C4' energy: -33.818
flat angles P-C4'-P energy: -18.214
tors. eta vs tors. theta energy: -30.903
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: 10, replica: 6
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -452.008902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.008902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.201716 (E_RNA)
where:
Base-Base interactions energy: -307.123
where: short stacking energy: -126.378
Base-Backbone interact. energy: -2.426
local terms energy: -142.652265
where:
bonds (distance) C4'-P energy: -25.182
bonds (distance) P-C4' energy: -32.509
flat angles C4'-P-C4' energy: -29.386
flat angles P-C4'-P energy: -18.693
tors. eta vs tors. theta energy: -36.882
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: 10
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -556.873016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.873016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.370117 (E_RNA)
where:
Base-Base interactions energy: -375.664
where: short stacking energy: -147.122
Base-Backbone interact. energy: -1.636
local terms energy: -180.070073
where:
bonds (distance) C4'-P energy: -33.465
bonds (distance) P-C4' energy: -37.139
flat angles C4'-P-C4' energy: -34.579
flat angles P-C4'-P energy: -27.220
tors. eta vs tors. theta energy: -47.668
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: 3
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -524.125221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.125221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.734289 (E_RNA)
where:
Base-Base interactions energy: -358.476
where: short stacking energy: -131.677
Base-Backbone interact. energy: 0.030
local terms energy: -166.288412
where:
bonds (distance) C4'-P energy: -35.245
bonds (distance) P-C4' energy: -37.343
flat angles C4'-P-C4' energy: -38.671
flat angles P-C4'-P energy: -25.666
tors. eta vs tors. theta energy: -29.363
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -530.250308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.250308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.732419 (E_RNA)
where:
Base-Base interactions energy: -362.034
where: short stacking energy: -150.862
Base-Backbone interact. energy: -0.384
local terms energy: -169.314409
where:
bonds (distance) C4'-P energy: -31.777
bonds (distance) P-C4' energy: -35.448
flat angles C4'-P-C4' energy: -36.825
flat angles P-C4'-P energy: -23.253
tors. eta vs tors. theta energy: -42.011
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -518.216036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.216036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.592488 (E_RNA)
where:
Base-Base interactions energy: -350.957
where: short stacking energy: -140.326
Base-Backbone interact. energy: -1.095
local terms energy: -166.539698
where:
bonds (distance) C4'-P energy: -33.169
bonds (distance) P-C4' energy: -27.779
flat angles C4'-P-C4' energy: -38.394
flat angles P-C4'-P energy: -21.875
tors. eta vs tors. theta energy: -45.322
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -487.335705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.335705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.604816 (E_RNA)
where:
Base-Base interactions energy: -347.274
where: short stacking energy: -136.108
Base-Backbone interact. energy: -1.603
local terms energy: -138.727764
where:
bonds (distance) C4'-P energy: -28.029
bonds (distance) P-C4' energy: -29.656
flat angles C4'-P-C4' energy: -33.527
flat angles P-C4'-P energy: -12.164
tors. eta vs tors. theta energy: -35.352
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: 6, replica: 8
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -497.024598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.024598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.631523 (E_RNA)
where:
Base-Base interactions energy: -356.900
where: short stacking energy: -138.457
Base-Backbone interact. energy: 1.829
local terms energy: -142.559689
where:
bonds (distance) C4'-P energy: -30.166
bonds (distance) P-C4' energy: -30.662
flat angles C4'-P-C4' energy: -29.631
flat angles P-C4'-P energy: -13.654
tors. eta vs tors. theta energy: -38.446
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: 7, replica: 7
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -489.665264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.665264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.361808 (E_RNA)
where:
Base-Base interactions energy: -340.244
where: short stacking energy: -137.713
Base-Backbone interact. energy: -0.699
local terms energy: -149.418193
where:
bonds (distance) C4'-P energy: -31.814
bonds (distance) P-C4' energy: -36.175
flat angles C4'-P-C4' energy: -28.433
flat angles P-C4'-P energy: -16.753
tors. eta vs tors. theta energy: -36.243
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -457.802676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.802676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.168724 (E_RNA)
where:
Base-Base interactions energy: -305.480
where: short stacking energy: -126.597
Base-Backbone interact. energy: -1.782
local terms energy: -150.907097
where:
bonds (distance) C4'-P energy: -32.569
bonds (distance) P-C4' energy: -28.962
flat angles C4'-P-C4' energy: -29.333
flat angles P-C4'-P energy: -24.877
tors. eta vs tors. theta energy: -35.167
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -446.298185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.298185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.634214 (E_RNA)
where:
Base-Base interactions energy: -304.838
where: short stacking energy: -110.238
Base-Backbone interact. energy: -0.292
local terms energy: -141.504451
where:
bonds (distance) C4'-P energy: -28.861
bonds (distance) P-C4' energy: -30.521
flat angles C4'-P-C4' energy: -32.569
flat angles P-C4'-P energy: -18.182
tors. eta vs tors. theta energy: -31.371
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: 10, replica: 9
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -414.732723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.732723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.135594 (E_RNA)
where:
Base-Base interactions energy: -287.615
where: short stacking energy: -111.208
Base-Backbone interact. energy: 0.295
local terms energy: -127.816077
where:
bonds (distance) C4'-P energy: -24.278
bonds (distance) P-C4' energy: -21.899
flat angles C4'-P-C4' energy: -33.619
flat angles P-C4'-P energy: -19.584
tors. eta vs tors. theta energy: -28.436
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: 10
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -541.988730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.988730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.863163 (E_RNA)
where:
Base-Base interactions energy: -375.342
where: short stacking energy: -149.084
Base-Backbone interact. energy: -0.995
local terms energy: -166.526098
where:
bonds (distance) C4'-P energy: -24.975
bonds (distance) P-C4' energy: -38.257
flat angles C4'-P-C4' energy: -40.659
flat angles P-C4'-P energy: -19.923
tors. eta vs tors. theta energy: -42.713
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -530.929468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.929468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.712201 (E_RNA)
where:
Base-Base interactions energy: -367.904
where: short stacking energy: -145.875
Base-Backbone interact. energy: -2.106
local terms energy: -161.701743
where:
bonds (distance) C4'-P energy: -32.433
bonds (distance) P-C4' energy: -31.679
flat angles C4'-P-C4' energy: -28.007
flat angles P-C4'-P energy: -29.083
tors. eta vs tors. theta energy: -40.501
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -541.190797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.190797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.881082 (E_RNA)
where:
Base-Base interactions energy: -372.217
where: short stacking energy: -153.297
Base-Backbone interact. energy: -0.352
local terms energy: -169.311564
where:
bonds (distance) C4'-P energy: -28.938
bonds (distance) P-C4' energy: -32.382
flat angles C4'-P-C4' energy: -37.817
flat angles P-C4'-P energy: -26.219
tors. eta vs tors. theta energy: -43.957
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: 2
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -513.912399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.912399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.573894 (E_RNA)
where:
Base-Base interactions energy: -349.551
where: short stacking energy: -143.503
Base-Backbone interact. energy: -1.101
local terms energy: -163.921561
where:
bonds (distance) C4'-P energy: -30.912
bonds (distance) P-C4' energy: -33.427
flat angles C4'-P-C4' energy: -33.830
flat angles P-C4'-P energy: -25.077
tors. eta vs tors. theta energy: -40.675
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: 5, replica: 1
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -490.662562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.662562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.927277 (E_RNA)
where:
Base-Base interactions energy: -339.487
where: short stacking energy: -145.214
Base-Backbone interact. energy: 2.545
local terms energy: -153.984594
where:
bonds (distance) C4'-P energy: -28.552
bonds (distance) P-C4' energy: -31.015
flat angles C4'-P-C4' energy: -31.125
flat angles P-C4'-P energy: -21.869
tors. eta vs tors. theta energy: -41.424
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: 8
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -458.859098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.859098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.689072 (E_RNA)
where:
Base-Base interactions energy: -317.761
where: short stacking energy: -131.073
Base-Backbone interact. energy: 1.681
local terms energy: -143.609546
where:
bonds (distance) C4'-P energy: -21.256
bonds (distance) P-C4' energy: -29.386
flat angles C4'-P-C4' energy: -33.283
flat angles P-C4'-P energy: -24.832
tors. eta vs tors. theta energy: -34.852
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -467.763498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.763498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.448612 (E_RNA)
where:
Base-Base interactions energy: -320.392
where: short stacking energy: -120.361
Base-Backbone interact. energy: -0.803
local terms energy: -147.253790
where:
bonds (distance) C4'-P energy: -32.693
bonds (distance) P-C4' energy: -34.848
flat angles C4'-P-C4' energy: -31.277
flat angles P-C4'-P energy: -15.740
tors. eta vs tors. theta energy: -32.696
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: 5
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -454.877164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.877164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.235018 (E_RNA)
where:
Base-Base interactions energy: -308.807
where: short stacking energy: -117.844
Base-Backbone interact. energy: 0.129
local terms energy: -146.556576
where:
bonds (distance) C4'-P energy: -30.657
bonds (distance) P-C4' energy: -34.444
flat angles C4'-P-C4' energy: -29.175
flat angles P-C4'-P energy: -19.459
tors. eta vs tors. theta energy: -32.822
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: 9, replica: 6
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -459.671931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.671931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.773139 (E_RNA)
where:
Base-Base interactions energy: -319.127
where: short stacking energy: -126.570
Base-Backbone interact. energy: -0.543
local terms energy: -140.103124
where:
bonds (distance) C4'-P energy: -29.290
bonds (distance) P-C4' energy: -25.518
flat angles C4'-P-C4' energy: -33.637
flat angles P-C4'-P energy: -17.188
tors. eta vs tors. theta energy: -34.471
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: 10, replica: 9
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -420.154918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.154918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.024671 (E_RNA)
where:
Base-Base interactions energy: -285.381
where: short stacking energy: -106.397
Base-Backbone interact. energy: -1.058
local terms energy: -134.585352
where:
bonds (distance) C4'-P energy: -23.086
bonds (distance) P-C4' energy: -25.881
flat angles C4'-P-C4' energy: -29.361
flat angles P-C4'-P energy: -22.570
tors. eta vs tors. theta energy: -33.687
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: 1, replica: 10
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -549.425345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.425345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.923313 (E_RNA)
where:
Base-Base interactions energy: -370.012
where: short stacking energy: -145.403
Base-Backbone interact. energy: -0.314
local terms energy: -179.597503
where:
bonds (distance) C4'-P energy: -37.679
bonds (distance) P-C4' energy: -31.432
flat angles C4'-P-C4' energy: -40.936
flat angles P-C4'-P energy: -26.096
tors. eta vs tors. theta energy: -43.454
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: 3
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -544.933508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.933508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.622766 (E_RNA)
where:
Base-Base interactions energy: -378.895
where: short stacking energy: -156.587
Base-Backbone interact. energy: -1.140
local terms energy: -165.587114
where:
bonds (distance) C4'-P energy: -35.439
bonds (distance) P-C4' energy: -28.056
flat angles C4'-P-C4' energy: -34.540
flat angles P-C4'-P energy: -25.297
tors. eta vs tors. theta energy: -42.255
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: 3, replica: 2
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -506.283748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.283748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.573217 (E_RNA)
where:
Base-Base interactions energy: -341.950
where: short stacking energy: -144.796
Base-Backbone interact. energy: -0.460
local terms energy: -164.162873
where:
bonds (distance) C4'-P energy: -33.499
bonds (distance) P-C4' energy: -28.186
flat angles C4'-P-C4' energy: -34.292
flat angles P-C4'-P energy: -26.965
tors. eta vs tors. theta energy: -41.221
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: 4
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -515.841650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.841650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.907241 (E_RNA)
where:
Base-Base interactions energy: -364.927
where: short stacking energy: -152.819
Base-Backbone interact. energy: -0.194
local terms energy: -151.786187
where:
bonds (distance) C4'-P energy: -32.886
bonds (distance) P-C4' energy: -21.189
flat angles C4'-P-C4' energy: -35.454
flat angles P-C4'-P energy: -21.122
tors. eta vs tors. theta energy: -41.135
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: 5, replica: 1
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -479.058509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.058509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.143137 (E_RNA)
where:
Base-Base interactions energy: -331.826
where: short stacking energy: -115.250
Base-Backbone interact. energy: -0.636
local terms energy: -146.681074
where:
bonds (distance) C4'-P energy: -29.413
bonds (distance) P-C4' energy: -28.441
flat angles C4'-P-C4' energy: -29.628
flat angles P-C4'-P energy: -28.619
tors. eta vs tors. theta energy: -30.581
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -486.446650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.446650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.106944 (E_RNA)
where:
Base-Base interactions energy: -326.663
where: short stacking energy: -133.367
Base-Backbone interact. energy: 0.604
local terms energy: -161.047855
where:
bonds (distance) C4'-P energy: -32.447
bonds (distance) P-C4' energy: -35.055
flat angles C4'-P-C4' energy: -36.722
flat angles P-C4'-P energy: -22.494
tors. eta vs tors. theta energy: -34.330
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: 7
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -481.407539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.407539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.178541 (E_RNA)
where:
Base-Base interactions energy: -322.424
where: short stacking energy: -116.464
Base-Backbone interact. energy: -0.684
local terms energy: -159.071207
where:
bonds (distance) C4'-P energy: -31.714
bonds (distance) P-C4' energy: -36.020
flat angles C4'-P-C4' energy: -33.799
flat angles P-C4'-P energy: -25.126
tors. eta vs tors. theta energy: -32.412
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -445.847332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.847332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.665255 (E_RNA)
where:
Base-Base interactions energy: -308.370
where: short stacking energy: -115.651
Base-Backbone interact. energy: -0.373
local terms energy: -137.923003
where:
bonds (distance) C4'-P energy: -27.863
bonds (distance) P-C4' energy: -32.695
flat angles C4'-P-C4' energy: -30.592
flat angles P-C4'-P energy: -17.359
tors. eta vs tors. theta energy: -29.414
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -438.657933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.657933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.056532 (E_RNA)
where:
Base-Base interactions energy: -313.382
where: short stacking energy: -123.558
Base-Backbone interact. energy: 1.466
local terms energy: -127.139868
where:
bonds (distance) C4'-P energy: -21.873
bonds (distance) P-C4' energy: -30.519
flat angles C4'-P-C4' energy: -31.461
flat angles P-C4'-P energy: -15.828
tors. eta vs tors. theta energy: -27.459
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: 9
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -431.127384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.127384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.605652 (E_RNA)
where:
Base-Base interactions energy: -293.373
where: short stacking energy: -117.592
Base-Backbone interact. energy: 1.916
local terms energy: -140.148009
where:
bonds (distance) C4'-P energy: -27.016
bonds (distance) P-C4' energy: -32.684
flat angles C4'-P-C4' energy: -32.964
flat angles P-C4'-P energy: -13.416
tors. eta vs tors. theta energy: -34.067
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: 10
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -547.540337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.540337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.779951 (E_RNA)
where:
Base-Base interactions energy: -371.869
where: short stacking energy: -159.135
Base-Backbone interact. energy: -0.222
local terms energy: -175.689626
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -41.250
flat angles C4'-P-C4' energy: -38.463
flat angles P-C4'-P energy: -22.790
tors. eta vs tors. theta energy: -44.006
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: 333
Temperature: 0.950000
Total energy: -532.171923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.171923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.422106 (E_RNA)
where:
Base-Base interactions energy: -359.051
where: short stacking energy: -144.368
Base-Backbone interact. energy: -1.678
local terms energy: -172.692654
where:
bonds (distance) C4'-P energy: -36.970
bonds (distance) P-C4' energy: -30.894
flat angles C4'-P-C4' energy: -37.111
flat angles P-C4'-P energy: -21.550
tors. eta vs tors. theta energy: -46.169
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -529.973190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.973190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.417620 (E_RNA)
where:
Base-Base interactions energy: -364.701
where: short stacking energy: -154.945
Base-Backbone interact. energy: -0.594
local terms energy: -165.121800
where:
bonds (distance) C4'-P energy: -25.266
bonds (distance) P-C4' energy: -36.610
flat angles C4'-P-C4' energy: -34.427
flat angles P-C4'-P energy: -26.128
tors. eta vs tors. theta energy: -42.691
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: 4
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -507.507768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.507768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.625650 (E_RNA)
where:
Base-Base interactions energy: -350.344
where: short stacking energy: -136.100
Base-Backbone interact. energy: 0.310
local terms energy: -158.590924
where:
bonds (distance) C4'-P energy: -27.202
bonds (distance) P-C4' energy: -27.024
flat angles C4'-P-C4' energy: -36.558
flat angles P-C4'-P energy: -30.032
tors. eta vs tors. theta energy: -37.776
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -511.953879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.953879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.678225 (E_RNA)
where:
Base-Base interactions energy: -355.577
where: short stacking energy: -149.142
Base-Backbone interact. energy: 0.788
local terms energy: -157.889445
where:
bonds (distance) C4'-P energy: -27.561
bonds (distance) P-C4' energy: -33.193
flat angles C4'-P-C4' energy: -30.822
flat angles P-C4'-P energy: -22.102
tors. eta vs tors. theta energy: -44.211
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: 6, replica: 7
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -489.080062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.080062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.979406 (E_RNA)
where:
Base-Base interactions energy: -334.805
where: short stacking energy: -133.872
Base-Backbone interact. energy: -0.693
local terms energy: -154.482060
where:
bonds (distance) C4'-P energy: -32.654
bonds (distance) P-C4' energy: -32.788
flat angles C4'-P-C4' energy: -33.084
flat angles P-C4'-P energy: -22.288
tors. eta vs tors. theta energy: -33.669
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -466.333107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.333107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.507055 (E_RNA)
where:
Base-Base interactions energy: -319.259
where: short stacking energy: -132.876
Base-Backbone interact. energy: 1.832
local terms energy: -150.080250
where:
bonds (distance) C4'-P energy: -31.765
bonds (distance) P-C4' energy: -32.234
flat angles C4'-P-C4' energy: -28.681
flat angles P-C4'-P energy: -23.073
tors. eta vs tors. theta energy: -34.327
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: 8, replica: 6
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -441.595459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.595459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.830414 (E_RNA)
where:
Base-Base interactions energy: -298.742
where: short stacking energy: -109.792
Base-Backbone interact. energy: -0.682
local terms energy: -142.406390
where:
bonds (distance) C4'-P energy: -30.663
bonds (distance) P-C4' energy: -33.806
flat angles C4'-P-C4' energy: -24.618
flat angles P-C4'-P energy: -17.290
tors. eta vs tors. theta energy: -36.029
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -428.644097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.644097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.405604 (E_RNA)
where:
Base-Base interactions energy: -303.776
where: short stacking energy: -111.725
Base-Backbone interact. energy: 2.891
local terms energy: -128.520460
where:
bonds (distance) C4'-P energy: -22.946
bonds (distance) P-C4' energy: -26.534
flat angles C4'-P-C4' energy: -33.813
flat angles P-C4'-P energy: -20.580
tors. eta vs tors. theta energy: -24.648
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: 9
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -419.574595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.574595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.131541 (E_RNA)
where:
Base-Base interactions energy: -291.491
where: short stacking energy: -108.301
Base-Backbone interact. energy: -0.544
local terms energy: -128.096489
where:
bonds (distance) C4'-P energy: -27.234
bonds (distance) P-C4' energy: -26.105
flat angles C4'-P-C4' energy: -33.716
flat angles P-C4'-P energy: -20.052
tors. eta vs tors. theta energy: -20.989
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: 1, replica: 3
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -537.683838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.683838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.116696 (E_RNA)
where:
Base-Base interactions energy: -372.526
where: short stacking energy: -141.418
Base-Backbone interact. energy: -1.332
local terms energy: -164.259418
where:
bonds (distance) C4'-P energy: -30.759
bonds (distance) P-C4' energy: -35.570
flat angles C4'-P-C4' energy: -34.877
flat angles P-C4'-P energy: -23.376
tors. eta vs tors. theta energy: -39.677
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: 10
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -533.574537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.574537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.150989 (E_RNA)
where:
Base-Base interactions energy: -372.114
where: short stacking energy: -157.747
Base-Backbone interact. energy: -1.557
local terms energy: -160.479187
where:
bonds (distance) C4'-P energy: -32.641
bonds (distance) P-C4' energy: -33.161
flat angles C4'-P-C4' energy: -33.502
flat angles P-C4'-P energy: -19.511
tors. eta vs tors. theta energy: -41.664
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: 4
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -529.189893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.189893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.397462 (E_RNA)
where:
Base-Base interactions energy: -372.472
where: short stacking energy: -149.677
Base-Backbone interact. energy: -1.415
local terms energy: -156.510475
where:
bonds (distance) C4'-P energy: -31.041
bonds (distance) P-C4' energy: -31.656
flat angles C4'-P-C4' energy: -32.061
flat angles P-C4'-P energy: -25.909
tors. eta vs tors. theta energy: -35.843
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: 4, replica: 2
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -507.181925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.181925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.419627 (E_RNA)
where:
Base-Base interactions energy: -357.115
where: short stacking energy: -148.027
Base-Backbone interact. energy: 0.175
local terms energy: -151.479361
where:
bonds (distance) C4'-P energy: -26.491
bonds (distance) P-C4' energy: -31.318
flat angles C4'-P-C4' energy: -39.316
flat angles P-C4'-P energy: -16.559
tors. eta vs tors. theta energy: -37.796
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -507.546814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.546814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.257798 (E_RNA)
where:
Base-Base interactions energy: -359.440
where: short stacking energy: -132.018
Base-Backbone interact. energy: -0.202
local terms energy: -148.615481
where:
bonds (distance) C4'-P energy: -31.420
bonds (distance) P-C4' energy: -34.867
flat angles C4'-P-C4' energy: -32.995
flat angles P-C4'-P energy: -17.393
tors. eta vs tors. theta energy: -31.940
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -478.999456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.999456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.169921 (E_RNA)
where:
Base-Base interactions energy: -325.212
where: short stacking energy: -123.672
Base-Backbone interact. energy: 0.532
local terms energy: -154.489608
where:
bonds (distance) C4'-P energy: -29.340
bonds (distance) P-C4' energy: -40.491
flat angles C4'-P-C4' energy: -29.474
flat angles P-C4'-P energy: -20.096
tors. eta vs tors. theta energy: -35.090
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: 7, replica: 6
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -463.143968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.143968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.126978 (E_RNA)
where:
Base-Base interactions energy: -317.660
where: short stacking energy: -136.356
Base-Backbone interact. energy: -2.582
local terms energy: -143.884968
where:
bonds (distance) C4'-P energy: -30.332
bonds (distance) P-C4' energy: -29.143
flat angles C4'-P-C4' energy: -33.817
flat angles P-C4'-P energy: -12.630
tors. eta vs tors. theta energy: -37.962
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: 8, replica: 8
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -471.223121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.223121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.484258 (E_RNA)
where:
Base-Base interactions energy: -337.311
where: short stacking energy: -135.365
Base-Backbone interact. energy: 1.223
local terms energy: -135.395857
where:
bonds (distance) C4'-P energy: -15.552
bonds (distance) P-C4' energy: -32.026
flat angles C4'-P-C4' energy: -31.447
flat angles P-C4'-P energy: -21.861
tors. eta vs tors. theta energy: -34.510
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: 9, replica: 5
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -426.803640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.803640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.956443 (E_RNA)
where:
Base-Base interactions energy: -297.554
where: short stacking energy: -120.982
Base-Backbone interact. energy: -0.120
local terms energy: -130.282757
where:
bonds (distance) C4'-P energy: -22.222
bonds (distance) P-C4' energy: -27.185
flat angles C4'-P-C4' energy: -29.918
flat angles P-C4'-P energy: -21.192
tors. eta vs tors. theta energy: -29.765
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: 10, replica: 9
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -403.267547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.267547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.529899 (E_RNA)
where:
Base-Base interactions energy: -274.995
where: short stacking energy: -97.281
Base-Backbone interact. energy: -1.977
local terms energy: -126.557072
where:
bonds (distance) C4'-P energy: -28.196
bonds (distance) P-C4' energy: -34.516
flat angles C4'-P-C4' energy: -31.121
flat angles P-C4'-P energy: -11.873
tors. eta vs tors. theta energy: -20.851
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: 1, replica: 3
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -538.743431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.743431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.892000 (E_RNA)
where:
Base-Base interactions energy: -363.812
where: short stacking energy: -165.064
Base-Backbone interact. energy: -1.944
local terms energy: -173.136296
where:
bonds (distance) C4'-P energy: -31.470
bonds (distance) P-C4' energy: -36.719
flat angles C4'-P-C4' energy: -33.462
flat angles P-C4'-P energy: -23.349
tors. eta vs tors. theta energy: -48.137
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: 2, replica: 4
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -557.903126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.903126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.839356 (E_RNA)
where:
Base-Base interactions energy: -381.744
where: short stacking energy: -159.022
Base-Backbone interact. energy: -0.713
local terms energy: -176.381926
where:
bonds (distance) C4'-P energy: -38.221
bonds (distance) P-C4' energy: -35.530
flat angles C4'-P-C4' energy: -37.352
flat angles P-C4'-P energy: -24.934
tors. eta vs tors. theta energy: -40.345
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: 10
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -533.194765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.194765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.654894 (E_RNA)
where:
Base-Base interactions energy: -366.529
where: short stacking energy: -143.525
Base-Backbone interact. energy: -0.955
local terms energy: -166.170752
where:
bonds (distance) C4'-P energy: -34.833
bonds (distance) P-C4' energy: -32.586
flat angles C4'-P-C4' energy: -36.558
flat angles P-C4'-P energy: -20.046
tors. eta vs tors. theta energy: -42.147
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -508.366534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.366534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.176922 (E_RNA)
where:
Base-Base interactions energy: -347.941
where: short stacking energy: -142.788
Base-Backbone interact. energy: -0.243
local terms energy: -160.992330
where:
bonds (distance) C4'-P energy: -36.375
bonds (distance) P-C4' energy: -37.198
flat angles C4'-P-C4' energy: -36.659
flat angles P-C4'-P energy: -17.291
tors. eta vs tors. theta energy: -33.469
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -507.364584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.364584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.897069 (E_RNA)
where:
Base-Base interactions energy: -363.204
where: short stacking energy: -144.142
Base-Backbone interact. energy: -0.048
local terms energy: -144.644521
where:
bonds (distance) C4'-P energy: -35.867
bonds (distance) P-C4' energy: -27.172
flat angles C4'-P-C4' energy: -34.769
flat angles P-C4'-P energy: -11.680
tors. eta vs tors. theta energy: -35.157
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -490.735475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.735475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.202843 (E_RNA)
where:
Base-Base interactions energy: -340.361
where: short stacking energy: -149.727
Base-Backbone interact. energy: 1.401
local terms energy: -152.242391
where:
bonds (distance) C4'-P energy: -27.965
bonds (distance) P-C4' energy: -25.558
flat angles C4'-P-C4' energy: -31.382
flat angles P-C4'-P energy: -27.539
tors. eta vs tors. theta energy: -39.799
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: 1
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -460.611304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.611304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.291562 (E_RNA)
where:
Base-Base interactions energy: -308.024
where: short stacking energy: -112.467
Base-Backbone interact. energy: 0.303
local terms energy: -153.570274
where:
bonds (distance) C4'-P energy: -28.733
bonds (distance) P-C4' energy: -36.061
flat angles C4'-P-C4' energy: -28.079
flat angles P-C4'-P energy: -26.490
tors. eta vs tors. theta energy: -34.207
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: 5
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -442.812954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.812954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.961188 (E_RNA)
where:
Base-Base interactions energy: -324.075
where: short stacking energy: -123.631
Base-Backbone interact. energy: -0.749
local terms energy: -119.137311
where:
bonds (distance) C4'-P energy: -29.566
bonds (distance) P-C4' energy: -26.579
flat angles C4'-P-C4' energy: -22.423
flat angles P-C4'-P energy: -9.528
tors. eta vs tors. theta energy: -31.041
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: 9, replica: 8
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -460.524547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.524547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.070219 (E_RNA)
where:
Base-Base interactions energy: -321.272
where: short stacking energy: -121.309
Base-Backbone interact. energy: -1.536
local terms energy: -138.261865
where:
bonds (distance) C4'-P energy: -29.027
bonds (distance) P-C4' energy: -25.095
flat angles C4'-P-C4' energy: -33.291
flat angles P-C4'-P energy: -16.081
tors. eta vs tors. theta energy: -34.767
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: 10, replica: 9
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -416.980464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.980464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.360749 (E_RNA)
where:
Base-Base interactions energy: -289.806
where: short stacking energy: -107.407
Base-Backbone interact. energy: -0.236
local terms energy: -127.319222
where:
bonds (distance) C4'-P energy: -27.997
bonds (distance) P-C4' energy: -21.751
flat angles C4'-P-C4' energy: -26.141
flat angles P-C4'-P energy: -19.487
tors. eta vs tors. theta energy: -31.943
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -542.647230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.647230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.070997 (E_RNA)
where:
Base-Base interactions energy: -375.572
where: short stacking energy: -146.855
Base-Backbone interact. energy: -1.160
local terms energy: -166.339004
where:
bonds (distance) C4'-P energy: -33.660
bonds (distance) P-C4' energy: -25.957
flat angles C4'-P-C4' energy: -35.749
flat angles P-C4'-P energy: -25.559
tors. eta vs tors. theta energy: -45.414
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -529.707207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.707207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.230011 (E_RNA)
where:
Base-Base interactions energy: -371.448
where: short stacking energy: -140.059
Base-Backbone interact. energy: -0.893
local terms energy: -158.889073
where:
bonds (distance) C4'-P energy: -25.343
bonds (distance) P-C4' energy: -36.217
flat angles C4'-P-C4' energy: -34.566
flat angles P-C4'-P energy: -22.546
tors. eta vs tors. theta energy: -40.217
Dist. restrs. and SS energy: 1.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -517.477375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.477375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.757851 (E_RNA)
where:
Base-Base interactions energy: -346.180
where: short stacking energy: -125.412
Base-Backbone interact. energy: -0.598
local terms energy: -171.980106
where:
bonds (distance) C4'-P energy: -33.752
bonds (distance) P-C4' energy: -35.218
flat angles C4'-P-C4' energy: -36.513
flat angles P-C4'-P energy: -27.812
tors. eta vs tors. theta energy: -38.685
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: 10
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -512.870578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.870578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.293327 (E_RNA)
where:
Base-Base interactions energy: -348.606
where: short stacking energy: -128.447
Base-Backbone interact. energy: -0.602
local terms energy: -164.085498
where:
bonds (distance) C4'-P energy: -31.977
bonds (distance) P-C4' energy: -35.246
flat angles C4'-P-C4' energy: -35.358
flat angles P-C4'-P energy: -23.538
tors. eta vs tors. theta energy: -37.967
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -500.719944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.719944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.992943 (E_RNA)
where:
Base-Base interactions energy: -348.534
where: short stacking energy: -142.060
Base-Backbone interact. energy: -1.022
local terms energy: -151.437189
where:
bonds (distance) C4'-P energy: -27.608
bonds (distance) P-C4' energy: -25.478
flat angles C4'-P-C4' energy: -31.398
flat angles P-C4'-P energy: -27.695
tors. eta vs tors. theta energy: -39.258
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: 6, replica: 2
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -496.075145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.075145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.774838 (E_RNA)
where:
Base-Base interactions energy: -355.331
where: short stacking energy: -135.889
Base-Backbone interact. energy: -0.534
local terms energy: -140.909650
where:
bonds (distance) C4'-P energy: -26.549
bonds (distance) P-C4' energy: -33.187
flat angles C4'-P-C4' energy: -30.324
flat angles P-C4'-P energy: -17.357
tors. eta vs tors. theta energy: -33.493
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -486.360030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.360030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.021658 (E_RNA)
where:
Base-Base interactions energy: -331.795
where: short stacking energy: -136.364
Base-Backbone interact. energy: -0.975
local terms energy: -154.251827
where:
bonds (distance) C4'-P energy: -28.762
bonds (distance) P-C4' energy: -32.739
flat angles C4'-P-C4' energy: -33.365
flat angles P-C4'-P energy: -23.792
tors. eta vs tors. theta energy: -35.594
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: 5
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -444.476369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.476369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.227367 (E_RNA)
where:
Base-Base interactions energy: -305.045
where: short stacking energy: -117.355
Base-Backbone interact. energy: -1.112
local terms energy: -139.070439
where:
bonds (distance) C4'-P energy: -27.112
bonds (distance) P-C4' energy: -33.053
flat angles C4'-P-C4' energy: -29.390
flat angles P-C4'-P energy: -15.128
tors. eta vs tors. theta energy: -34.388
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -474.013474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.013474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.951752 (E_RNA)
where:
Base-Base interactions energy: -334.640
where: short stacking energy: -133.575
Base-Backbone interact. energy: -0.660
local terms energy: -139.652094
where:
bonds (distance) C4'-P energy: -30.423
bonds (distance) P-C4' energy: -26.870
flat angles C4'-P-C4' energy: -33.126
flat angles P-C4'-P energy: -19.312
tors. eta vs tors. theta energy: -29.921
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: 10, replica: 9
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -398.639427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.639427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.446862 (E_RNA)
where:
Base-Base interactions energy: -279.782
where: short stacking energy: -103.335
Base-Backbone interact. energy: -1.000
local terms energy: -118.665022
where:
bonds (distance) C4'-P energy: -30.264
bonds (distance) P-C4' energy: -21.479
flat angles C4'-P-C4' energy: -28.350
flat angles P-C4'-P energy: -17.698
tors. eta vs tors. theta energy: -20.874
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: 4
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -554.666565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.666565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.007716 (E_RNA)
where:
Base-Base interactions energy: -386.510
where: short stacking energy: -153.252
Base-Backbone interact. energy: -0.955
local terms energy: -167.543227
where:
bonds (distance) C4'-P energy: -30.563
bonds (distance) P-C4' energy: -35.864
flat angles C4'-P-C4' energy: -38.414
flat angles P-C4'-P energy: -21.051
tors. eta vs tors. theta energy: -41.652
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: 7
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -541.852653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.852653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.571969 (E_RNA)
where:
Base-Base interactions energy: -391.325
where: short stacking energy: -158.108
Base-Backbone interact. energy: 1.560
local terms energy: -152.807478
where:
bonds (distance) C4'-P energy: -32.902
bonds (distance) P-C4' energy: -28.178
flat angles C4'-P-C4' energy: -34.967
flat angles P-C4'-P energy: -16.205
tors. eta vs tors. theta energy: -40.556
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: 3, replica: 3
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -522.044133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.044133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.627834 (E_RNA)
where:
Base-Base interactions energy: -357.314
where: short stacking energy: -151.730
Base-Backbone interact. energy: -0.498
local terms energy: -165.815534
where:
bonds (distance) C4'-P energy: -28.600
bonds (distance) P-C4' energy: -32.390
flat angles C4'-P-C4' energy: -36.684
flat angles P-C4'-P energy: -24.667
tors. eta vs tors. theta energy: -43.474
Dist. restrs. and SS energy: 1.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -497.018351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.018351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.449495 (E_RNA)
where:
Base-Base interactions energy: -338.065
where: short stacking energy: -129.833
Base-Backbone interact. energy: -0.243
local terms energy: -160.141262
where:
bonds (distance) C4'-P energy: -33.283
bonds (distance) P-C4' energy: -30.389
flat angles C4'-P-C4' energy: -33.950
flat angles P-C4'-P energy: -22.152
tors. eta vs tors. theta energy: -40.368
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -498.356760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.356760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.725602 (E_RNA)
where:
Base-Base interactions energy: -350.540
where: short stacking energy: -135.396
Base-Backbone interact. energy: 1.937
local terms energy: -150.122205
where:
bonds (distance) C4'-P energy: -28.399
bonds (distance) P-C4' energy: -33.637
flat angles C4'-P-C4' energy: -28.903
flat angles P-C4'-P energy: -23.441
tors. eta vs tors. theta energy: -35.743
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: 2
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -499.243895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.243895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.011076 (E_RNA)
where:
Base-Base interactions energy: -348.370
where: short stacking energy: -136.079
Base-Backbone interact. energy: -0.745
local terms energy: -150.896449
where:
bonds (distance) C4'-P energy: -34.971
bonds (distance) P-C4' energy: -26.881
flat angles C4'-P-C4' energy: -34.498
flat angles P-C4'-P energy: -12.337
tors. eta vs tors. theta energy: -42.209
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: 7, replica: 1
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -479.751503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.751503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.202830 (E_RNA)
where:
Base-Base interactions energy: -343.779
where: short stacking energy: -137.805
Base-Backbone interact. energy: -0.736
local terms energy: -135.687333
where:
bonds (distance) C4'-P energy: -23.895
bonds (distance) P-C4' energy: -26.823
flat angles C4'-P-C4' energy: -31.730
flat angles P-C4'-P energy: -18.769
tors. eta vs tors. theta energy: -34.471
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: 8, replica: 5
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -460.236648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.236648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.624614 (E_RNA)
where:
Base-Base interactions energy: -320.682
where: short stacking energy: -117.559
Base-Backbone interact. energy: -1.077
local terms energy: -138.865531
where:
bonds (distance) C4'-P energy: -26.718
bonds (distance) P-C4' energy: -31.701
flat angles C4'-P-C4' energy: -34.410
flat angles P-C4'-P energy: -18.803
tors. eta vs tors. theta energy: -27.233
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: 8
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -459.734169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.734169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.362910 (E_RNA)
where:
Base-Base interactions energy: -331.511
where: short stacking energy: -133.169
Base-Backbone interact. energy: -0.552
local terms energy: -128.299899
where:
bonds (distance) C4'-P energy: -23.488
bonds (distance) P-C4' energy: -26.475
flat angles C4'-P-C4' energy: -35.988
flat angles P-C4'-P energy: -12.289
tors. eta vs tors. theta energy: -30.061
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -428.272674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.272674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.297267 (E_RNA)
where:
Base-Base interactions energy: -293.854
where: short stacking energy: -112.701
Base-Backbone interact. energy: -0.341
local terms energy: -135.102136
where:
bonds (distance) C4'-P energy: -27.030
bonds (distance) P-C4' energy: -26.380
flat angles C4'-P-C4' energy: -33.420
flat angles P-C4'-P energy: -18.751
tors. eta vs tors. theta energy: -29.522
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: 338
Temperature: 0.900000
Total energy: -560.999122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.999122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.618913 (E_RNA)
where:
Base-Base interactions energy: -399.829
where: short stacking energy: -158.979
Base-Backbone interact. energy: 2.876
local terms energy: -164.665148
where:
bonds (distance) C4'-P energy: -29.711
bonds (distance) P-C4' energy: -33.503
flat angles C4'-P-C4' energy: -35.458
flat angles P-C4'-P energy: -25.054
tors. eta vs tors. theta energy: -40.938
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -542.609941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.609941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.014929 (E_RNA)
where:
Base-Base interactions energy: -377.982
where: short stacking energy: -152.592
Base-Backbone interact. energy: -0.272
local terms energy: -164.761852
where:
bonds (distance) C4'-P energy: -30.611
bonds (distance) P-C4' energy: -33.192
flat angles C4'-P-C4' energy: -34.535
flat angles P-C4'-P energy: -22.161
tors. eta vs tors. theta energy: -44.263
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: 3, replica: 10
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -529.978520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.978520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.975244 (E_RNA)
where:
Base-Base interactions energy: -370.621
where: short stacking energy: -141.965
Base-Backbone interact. energy: 0.371
local terms energy: -160.724497
where:
bonds (distance) C4'-P energy: -28.644
bonds (distance) P-C4' energy: -33.876
flat angles C4'-P-C4' energy: -34.596
flat angles P-C4'-P energy: -20.854
tors. eta vs tors. theta energy: -42.755
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -516.106354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.106354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.823694 (E_RNA)
where:
Base-Base interactions energy: -354.304
where: short stacking energy: -139.196
Base-Backbone interact. energy: -0.962
local terms energy: -161.557152
where:
bonds (distance) C4'-P energy: -34.073
bonds (distance) P-C4' energy: -32.447
flat angles C4'-P-C4' energy: -32.230
flat angles P-C4'-P energy: -23.735
tors. eta vs tors. theta energy: -39.072
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -503.323376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.323376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.448037 (E_RNA)
where:
Base-Base interactions energy: -350.934
where: short stacking energy: -153.358
Base-Backbone interact. energy: -0.666
local terms energy: -152.847990
where:
bonds (distance) C4'-P energy: -25.570
bonds (distance) P-C4' energy: -34.118
flat angles C4'-P-C4' energy: -34.925
flat angles P-C4'-P energy: -18.317
tors. eta vs tors. theta energy: -39.918
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: 6, replica: 6
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -490.855480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.855480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.448536 (E_RNA)
where:
Base-Base interactions energy: -337.051
where: short stacking energy: -134.795
Base-Backbone interact. energy: -0.096
local terms energy: -154.301529
where:
bonds (distance) C4'-P energy: -33.715
bonds (distance) P-C4' energy: -34.311
flat angles C4'-P-C4' energy: -35.479
flat angles P-C4'-P energy: -14.878
tors. eta vs tors. theta energy: -35.919
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: 1
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -487.939115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.939115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.454381 (E_RNA)
where:
Base-Base interactions energy: -331.587
where: short stacking energy: -135.972
Base-Backbone interact. energy: -0.331
local terms energy: -156.536436
where:
bonds (distance) C4'-P energy: -29.372
bonds (distance) P-C4' energy: -32.792
flat angles C4'-P-C4' energy: -35.187
flat angles P-C4'-P energy: -20.553
tors. eta vs tors. theta energy: -38.632
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: 5
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -438.729554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.729554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.465322 (E_RNA)
where:
Base-Base interactions energy: -303.670
where: short stacking energy: -120.640
Base-Backbone interact. energy: -0.718
local terms energy: -135.077505
where:
bonds (distance) C4'-P energy: -22.898
bonds (distance) P-C4' energy: -33.061
flat angles C4'-P-C4' energy: -28.556
flat angles P-C4'-P energy: -19.290
tors. eta vs tors. theta energy: -31.272
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: 9, replica: 8
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -442.617834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.617834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.431759 (E_RNA)
where:
Base-Base interactions energy: -314.668
where: short stacking energy: -133.210
Base-Backbone interact. energy: 0.860
local terms energy: -129.623868
where:
bonds (distance) C4'-P energy: -24.123
bonds (distance) P-C4' energy: -25.690
flat angles C4'-P-C4' energy: -25.180
flat angles P-C4'-P energy: -22.337
tors. eta vs tors. theta energy: -32.293
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: 10, replica: 9
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -401.741983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.741983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.482625 (E_RNA)
where:
Base-Base interactions energy: -293.133
where: short stacking energy: -108.080
Base-Backbone interact. energy: -1.516
local terms energy: -108.833844
where:
bonds (distance) C4'-P energy: -27.111
bonds (distance) P-C4' energy: -23.613
flat angles C4'-P-C4' energy: -22.943
flat angles P-C4'-P energy: -12.968
tors. eta vs tors. theta energy: -22.199
Dist. restrs. and SS energy: 1.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -556.173375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.173375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.714438 (E_RNA)
where:
Base-Base interactions energy: -380.570
where: short stacking energy: -153.405
Base-Backbone interact. energy: -2.610
local terms energy: -173.534368
where:
bonds (distance) C4'-P energy: -36.876
bonds (distance) P-C4' energy: -32.068
flat angles C4'-P-C4' energy: -36.260
flat angles P-C4'-P energy: -22.467
tors. eta vs tors. theta energy: -45.864
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: 2, replica: 10
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -541.378006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.378006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.440966 (E_RNA)
where:
Base-Base interactions energy: -367.006
where: short stacking energy: -130.676
Base-Backbone interact. energy: -0.967
local terms energy: -174.467881
where:
bonds (distance) C4'-P energy: -34.396
bonds (distance) P-C4' energy: -35.398
flat angles C4'-P-C4' energy: -37.804
flat angles P-C4'-P energy: -23.169
tors. eta vs tors. theta energy: -43.702
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: 4
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -539.578966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.578966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.920934 (E_RNA)
where:
Base-Base interactions energy: -370.776
where: short stacking energy: -150.984
Base-Backbone interact. energy: -0.107
local terms energy: -169.038189
where:
bonds (distance) C4'-P energy: -29.093
bonds (distance) P-C4' energy: -32.143
flat angles C4'-P-C4' energy: -39.575
flat angles P-C4'-P energy: -25.647
tors. eta vs tors. theta energy: -42.580
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -524.316785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.316785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.810270 (E_RNA)
where:
Base-Base interactions energy: -355.177
where: short stacking energy: -145.508
Base-Backbone interact. energy: -0.313
local terms energy: -169.320210
where:
bonds (distance) C4'-P energy: -34.515
bonds (distance) P-C4' energy: -33.752
flat angles C4'-P-C4' energy: -32.985
flat angles P-C4'-P energy: -25.308
tors. eta vs tors. theta energy: -42.759
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -503.374339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.374339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.069324 (E_RNA)
where:
Base-Base interactions energy: -353.222
where: short stacking energy: -142.345
Base-Backbone interact. energy: -1.054
local terms energy: -149.793024
where:
bonds (distance) C4'-P energy: -30.721
bonds (distance) P-C4' energy: -27.723
flat angles C4'-P-C4' energy: -34.851
flat angles P-C4'-P energy: -16.329
tors. eta vs tors. theta energy: -40.169
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: 1
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -474.342197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.342197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.486901 (E_RNA)
where:
Base-Base interactions energy: -338.470
where: short stacking energy: -138.254
Base-Backbone interact. energy: 4.891
local terms energy: -140.907997
where:
bonds (distance) C4'-P energy: -24.783
bonds (distance) P-C4' energy: -25.128
flat angles C4'-P-C4' energy: -33.884
flat angles P-C4'-P energy: -21.934
tors. eta vs tors. theta energy: -35.178
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: 6
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -468.632476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.632476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.674535 (E_RNA)
where:
Base-Base interactions energy: -318.581
where: short stacking energy: -120.400
Base-Backbone interact. energy: -0.021
local terms energy: -150.072167
where:
bonds (distance) C4'-P energy: -32.539
bonds (distance) P-C4' energy: -33.048
flat angles C4'-P-C4' energy: -29.928
flat angles P-C4'-P energy: -23.140
tors. eta vs tors. theta energy: -31.417
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: 8, replica: 8
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -447.323692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.323692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.821512 (E_RNA)
where:
Base-Base interactions energy: -313.157
where: short stacking energy: -122.072
Base-Backbone interact. energy: -1.262
local terms energy: -133.402416
where:
bonds (distance) C4'-P energy: -22.824
bonds (distance) P-C4' energy: -28.308
flat angles C4'-P-C4' energy: -30.024
flat angles P-C4'-P energy: -18.076
tors. eta vs tors. theta energy: -34.171
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -438.549625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.549625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.678552 (E_RNA)
where:
Base-Base interactions energy: -319.255
where: short stacking energy: -127.307
Base-Backbone interact. energy: -1.385
local terms energy: -118.038654
where:
bonds (distance) C4'-P energy: -12.874
bonds (distance) P-C4' energy: -27.677
flat angles C4'-P-C4' energy: -28.354
flat angles P-C4'-P energy: -15.115
tors. eta vs tors. theta energy: -34.019
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: 10, replica: 9
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -424.920599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.920599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.566269 (E_RNA)
where:
Base-Base interactions energy: -301.421
where: short stacking energy: -121.757
Base-Backbone interact. energy: 4.398
local terms energy: -128.543366
where:
bonds (distance) C4'-P energy: -26.260
bonds (distance) P-C4' energy: -27.525
flat angles C4'-P-C4' energy: -28.916
flat angles P-C4'-P energy: -16.701
tors. eta vs tors. theta energy: -29.141
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: 1, replica: 10
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -556.652881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.652881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.164199 (E_RNA)
where:
Base-Base interactions energy: -392.621
where: short stacking energy: -156.144
Base-Backbone interact. energy: -1.455
local terms energy: -163.087635
where:
bonds (distance) C4'-P energy: -25.986
bonds (distance) P-C4' energy: -35.207
flat angles C4'-P-C4' energy: -41.675
flat angles P-C4'-P energy: -18.929
tors. eta vs tors. theta energy: -41.291
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: 7
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -546.939766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.939766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.326644 (E_RNA)
where:
Base-Base interactions energy: -385.964
where: short stacking energy: -158.178
Base-Backbone interact. energy: -1.073
local terms energy: -160.289460
where:
bonds (distance) C4'-P energy: -28.432
bonds (distance) P-C4' energy: -34.234
flat angles C4'-P-C4' energy: -36.145
flat angles P-C4'-P energy: -24.232
tors. eta vs tors. theta energy: -37.246
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: 3, replica: 3
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -516.075066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.075066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.642271 (E_RNA)
where:
Base-Base interactions energy: -348.119
where: short stacking energy: -132.602
Base-Backbone interact. energy: -1.552
local terms energy: -166.971346
where:
bonds (distance) C4'-P energy: -34.993
bonds (distance) P-C4' energy: -35.471
flat angles C4'-P-C4' energy: -31.943
flat angles P-C4'-P energy: -22.869
tors. eta vs tors. theta energy: -41.695
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -521.968273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.968273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.691843 (E_RNA)
where:
Base-Base interactions energy: -356.352
where: short stacking energy: -148.239
Base-Backbone interact. energy: -0.820
local terms energy: -165.520196
where:
bonds (distance) C4'-P energy: -26.582
bonds (distance) P-C4' energy: -35.210
flat angles C4'-P-C4' energy: -37.355
flat angles P-C4'-P energy: -20.192
tors. eta vs tors. theta energy: -46.181
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -475.329045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.329045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.716420 (E_RNA)
where:
Base-Base interactions energy: -327.006
where: short stacking energy: -133.414
Base-Backbone interact. energy: -1.442
local terms energy: -147.268029
where:
bonds (distance) C4'-P energy: -29.795
bonds (distance) P-C4' energy: -31.615
flat angles C4'-P-C4' energy: -35.238
flat angles P-C4'-P energy: -17.730
tors. eta vs tors. theta energy: -32.890
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: 2
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -490.144634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.144634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.780086 (E_RNA)
where:
Base-Base interactions energy: -346.729
where: short stacking energy: -138.824
Base-Backbone interact. energy: 0.396
local terms energy: -144.446650
where:
bonds (distance) C4'-P energy: -17.526
bonds (distance) P-C4' energy: -32.514
flat angles C4'-P-C4' energy: -33.583
flat angles P-C4'-P energy: -19.468
tors. eta vs tors. theta energy: -41.356
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: 8
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -472.985668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.985668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.448880 (E_RNA)
where:
Base-Base interactions energy: -328.328
where: short stacking energy: -141.571
Base-Backbone interact. energy: -0.448
local terms energy: -144.673690
where:
bonds (distance) C4'-P energy: -23.947
bonds (distance) P-C4' energy: -29.565
flat angles C4'-P-C4' energy: -29.499
flat angles P-C4'-P energy: -23.332
tors. eta vs tors. theta energy: -38.332
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: 8, replica: 6
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -438.705739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.705739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.839753 (E_RNA)
where:
Base-Base interactions energy: -312.049
where: short stacking energy: -116.513
Base-Backbone interact. energy: -0.843
local terms energy: -125.947920
where:
bonds (distance) C4'-P energy: -23.824
bonds (distance) P-C4' energy: -31.252
flat angles C4'-P-C4' energy: -25.712
flat angles P-C4'-P energy: -17.238
tors. eta vs tors. theta energy: -27.922
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: 5
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -441.352761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.352761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.534199 (E_RNA)
where:
Base-Base interactions energy: -315.267
where: short stacking energy: -117.650
Base-Backbone interact. energy: -1.075
local terms energy: -125.191565
where:
bonds (distance) C4'-P energy: -28.815
bonds (distance) P-C4' energy: -26.537
flat angles C4'-P-C4' energy: -32.149
flat angles P-C4'-P energy: -10.246
tors. eta vs tors. theta energy: -27.444
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: 340
Temperature: 1.350000
Total energy: -422.495564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.495564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.539746 (E_RNA)
where:
Base-Base interactions energy: -288.310
where: short stacking energy: -105.180
Base-Backbone interact. energy: 0.551
local terms energy: -134.780642
where:
bonds (distance) C4'-P energy: -27.444
bonds (distance) P-C4' energy: -33.107
flat angles C4'-P-C4' energy: -29.720
flat angles P-C4'-P energy: -15.901
tors. eta vs tors. theta energy: -28.608
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -546.707921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.707921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.248682 (E_RNA)
where:
Base-Base interactions energy: -383.885
where: short stacking energy: -139.677
Base-Backbone interact. energy: -2.236
local terms energy: -161.127699
where:
bonds (distance) C4'-P energy: -35.131
bonds (distance) P-C4' energy: -31.503
flat angles C4'-P-C4' energy: -37.313
flat angles P-C4'-P energy: -18.630
tors. eta vs tors. theta energy: -38.551
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: 2, replica: 3
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -530.078096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.078096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.916160 (E_RNA)
where:
Base-Base interactions energy: -369.727
where: short stacking energy: -159.581
Base-Backbone interact. energy: 1.672
local terms energy: -162.860541
where:
bonds (distance) C4'-P energy: -39.224
bonds (distance) P-C4' energy: -23.727
flat angles C4'-P-C4' energy: -36.442
flat angles P-C4'-P energy: -22.027
tors. eta vs tors. theta energy: -41.441
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -534.427744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.427744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.808116 (E_RNA)
where:
Base-Base interactions energy: -368.369
where: short stacking energy: -153.337
Base-Backbone interact. energy: -0.533
local terms energy: -165.905863
where:
bonds (distance) C4'-P energy: -34.741
bonds (distance) P-C4' energy: -35.502
flat angles C4'-P-C4' energy: -31.399
flat angles P-C4'-P energy: -17.940
tors. eta vs tors. theta energy: -46.325
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: 341
Temperature: 1.050000
Total energy: -528.037326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.037326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.250410 (E_RNA)
where:
Base-Base interactions energy: -359.194
where: short stacking energy: -147.601
Base-Backbone interact. energy: -0.841
local terms energy: -168.214535
where:
bonds (distance) C4'-P energy: -35.448
bonds (distance) P-C4' energy: -30.090
flat angles C4'-P-C4' energy: -35.356
flat angles P-C4'-P energy: -22.417
tors. eta vs tors. theta energy: -44.903
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: 5, replica: 1
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -491.290235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.290235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.691412 (E_RNA)
where:
Base-Base interactions energy: -339.929
where: short stacking energy: -134.677
Base-Backbone interact. energy: -0.070
local terms energy: -151.692205
where:
bonds (distance) C4'-P energy: -27.537
bonds (distance) P-C4' energy: -33.223
flat angles C4'-P-C4' energy: -36.254
flat angles P-C4'-P energy: -14.754
tors. eta vs tors. theta energy: -39.924
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -482.841083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.841083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.444695 (E_RNA)
where:
Base-Base interactions energy: -337.565
where: short stacking energy: -136.383
Base-Backbone interact. energy: -0.955
local terms energy: -144.925530
where:
bonds (distance) C4'-P energy: -34.500
bonds (distance) P-C4' energy: -22.729
flat angles C4'-P-C4' energy: -33.792
flat angles P-C4'-P energy: -17.081
tors. eta vs tors. theta energy: -36.823
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -478.346792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.346792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.681097 (E_RNA)
where:
Base-Base interactions energy: -335.149
where: short stacking energy: -128.141
Base-Backbone interact. energy: -0.262
local terms energy: -143.270336
where:
bonds (distance) C4'-P energy: -32.367
bonds (distance) P-C4' energy: -29.738
flat angles C4'-P-C4' energy: -28.817
flat angles P-C4'-P energy: -19.303
tors. eta vs tors. theta energy: -33.046
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -454.565106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.565106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.060554 (E_RNA)
where:
Base-Base interactions energy: -328.926
where: short stacking energy: -127.478
Base-Backbone interact. energy: -0.738
local terms energy: -125.395976
where:
bonds (distance) C4'-P energy: -20.176
bonds (distance) P-C4' energy: -30.413
flat angles C4'-P-C4' energy: -27.791
flat angles P-C4'-P energy: -13.451
tors. eta vs tors. theta energy: -33.565
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: 9, replica: 6
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -441.960390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.960390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.730594 (E_RNA)
where:
Base-Base interactions energy: -303.675
where: short stacking energy: -115.667
Base-Backbone interact. energy: -0.658
local terms energy: -139.398258
where:
bonds (distance) C4'-P energy: -31.970
bonds (distance) P-C4' energy: -33.391
flat angles C4'-P-C4' energy: -31.110
flat angles P-C4'-P energy: -13.310
tors. eta vs tors. theta energy: -29.617
Dist. restrs. and SS energy: 1.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -419.998026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.998026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.202198 (E_RNA)
where:
Base-Base interactions energy: -301.806
where: short stacking energy: -98.585
Base-Backbone interact. energy: -0.367
local terms energy: -118.029557
where:
bonds (distance) C4'-P energy: -24.703
bonds (distance) P-C4' energy: -25.317
flat angles C4'-P-C4' energy: -27.435
flat angles P-C4'-P energy: -19.164
tors. eta vs tors. theta energy: -21.410
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: 1, replica: 3
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -550.018011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.018011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.368544 (E_RNA)
where:
Base-Base interactions energy: -377.332
where: short stacking energy: -155.140
Base-Backbone interact. energy: -1.210
local terms energy: -172.825920
where:
bonds (distance) C4'-P energy: -31.480
bonds (distance) P-C4' energy: -30.144
flat angles C4'-P-C4' energy: -42.220
flat angles P-C4'-P energy: -24.218
tors. eta vs tors. theta energy: -44.764
Dist. restrs. and SS energy: 1.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -534.313230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.313230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.053204 (E_RNA)
where:
Base-Base interactions energy: -371.939
where: short stacking energy: -141.766
Base-Backbone interact. energy: -0.515
local terms energy: -162.598624
where:
bonds (distance) C4'-P energy: -30.388
bonds (distance) P-C4' energy: -32.405
flat angles C4'-P-C4' energy: -33.431
flat angles P-C4'-P energy: -24.620
tors. eta vs tors. theta energy: -41.755
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: 3, replica: 7
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -536.981282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.981282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.429037 (E_RNA)
where:
Base-Base interactions energy: -360.023
where: short stacking energy: -146.419
Base-Backbone interact. energy: -1.462
local terms energy: -175.944039
where:
bonds (distance) C4'-P energy: -36.985
bonds (distance) P-C4' energy: -39.829
flat angles C4'-P-C4' energy: -31.847
flat angles P-C4'-P energy: -25.240
tors. eta vs tors. theta energy: -42.043
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -519.649483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.649483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.227316 (E_RNA)
where:
Base-Base interactions energy: -357.831
where: short stacking energy: -140.604
Base-Backbone interact. energy: -0.797
local terms energy: -161.598770
where:
bonds (distance) C4'-P energy: -30.521
bonds (distance) P-C4' energy: -32.139
flat angles C4'-P-C4' energy: -39.575
flat angles P-C4'-P energy: -17.272
tors. eta vs tors. theta energy: -42.092
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -497.130711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.130711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.464070 (E_RNA)
where:
Base-Base interactions energy: -341.216
where: short stacking energy: -132.726
Base-Backbone interact. energy: -1.220
local terms energy: -155.027570
where:
bonds (distance) C4'-P energy: -28.794
bonds (distance) P-C4' energy: -32.205
flat angles C4'-P-C4' energy: -35.875
flat angles P-C4'-P energy: -22.138
tors. eta vs tors. theta energy: -36.016
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: 6, replica: 1
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -480.675726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.675726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.835919 (E_RNA)
where:
Base-Base interactions energy: -334.114
where: short stacking energy: -138.752
Base-Backbone interact. energy: 0.163
local terms energy: -146.884313
where:
bonds (distance) C4'-P energy: -31.213
bonds (distance) P-C4' energy: -28.872
flat angles C4'-P-C4' energy: -33.151
flat angles P-C4'-P energy: -17.237
tors. eta vs tors. theta energy: -36.412
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -483.285963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.285963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.684001 (E_RNA)
where:
Base-Base interactions energy: -339.472
where: short stacking energy: -118.473
Base-Backbone interact. energy: -1.233
local terms energy: -142.978447
where:
bonds (distance) C4'-P energy: -28.280
bonds (distance) P-C4' energy: -31.858
flat angles C4'-P-C4' energy: -35.056
flat angles P-C4'-P energy: -14.500
tors. eta vs tors. theta energy: -33.285
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -453.821067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.821067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.451984 (E_RNA)
where:
Base-Base interactions energy: -328.785
where: short stacking energy: -118.799
Base-Backbone interact. energy: -0.346
local terms energy: -125.320890
where:
bonds (distance) C4'-P energy: -22.758
bonds (distance) P-C4' energy: -25.752
flat angles C4'-P-C4' energy: -29.669
flat angles P-C4'-P energy: -15.031
tors. eta vs tors. theta energy: -32.112
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: 9
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -442.112187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.112187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.612830 (E_RNA)
where:
Base-Base interactions energy: -292.186
where: short stacking energy: -114.826
Base-Backbone interact. energy: -1.989
local terms energy: -149.437558
where:
bonds (distance) C4'-P energy: -32.472
bonds (distance) P-C4' energy: -30.448
flat angles C4'-P-C4' energy: -30.963
flat angles P-C4'-P energy: -23.650
tors. eta vs tors. theta energy: -31.905
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -421.724020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.724020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.677283 (E_RNA)
where:
Base-Base interactions energy: -298.269
where: short stacking energy: -104.981
Base-Backbone interact. energy: 0.049
local terms energy: -125.457796
where:
bonds (distance) C4'-P energy: -27.155
bonds (distance) P-C4' energy: -25.155
flat angles C4'-P-C4' energy: -32.320
flat angles P-C4'-P energy: -13.003
tors. eta vs tors. theta energy: -27.824
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: 3
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -537.450058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.450058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.296568 (E_RNA)
where:
Base-Base interactions energy: -372.206
where: short stacking energy: -149.633
Base-Backbone interact. energy: 0.152
local terms energy: -166.242071
where:
bonds (distance) C4'-P energy: -32.943
bonds (distance) P-C4' energy: -37.145
flat angles C4'-P-C4' energy: -33.197
flat angles P-C4'-P energy: -24.296
tors. eta vs tors. theta energy: -38.660
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -539.186391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.186391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.103419 (E_RNA)
where:
Base-Base interactions energy: -370.212
where: short stacking energy: -143.356
Base-Backbone interact. energy: -0.969
local terms energy: -168.922332
where:
bonds (distance) C4'-P energy: -33.569
bonds (distance) P-C4' energy: -32.365
flat angles C4'-P-C4' energy: -37.642
flat angles P-C4'-P energy: -23.902
tors. eta vs tors. theta energy: -41.443
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -511.322665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.322665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.942754 (E_RNA)
where:
Base-Base interactions energy: -348.024
where: short stacking energy: -146.839
Base-Backbone interact. energy: 2.449
local terms energy: -166.366916
where:
bonds (distance) C4'-P energy: -33.782
bonds (distance) P-C4' energy: -34.262
flat angles C4'-P-C4' energy: -36.710
flat angles P-C4'-P energy: -18.853
tors. eta vs tors. theta energy: -42.759
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: 2
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -519.493598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.493598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.730493 (E_RNA)
where:
Base-Base interactions energy: -358.843
where: short stacking energy: -150.209
Base-Backbone interact. energy: 0.309
local terms energy: -161.196127
where:
bonds (distance) C4'-P energy: -34.396
bonds (distance) P-C4' energy: -32.690
flat angles C4'-P-C4' energy: -35.602
flat angles P-C4'-P energy: -16.254
tors. eta vs tors. theta energy: -42.255
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -497.581519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.581519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.395630 (E_RNA)
where:
Base-Base interactions energy: -349.257
where: short stacking energy: -135.700
Base-Backbone interact. energy: -0.849
local terms energy: -148.289753
where:
bonds (distance) C4'-P energy: -33.508
bonds (distance) P-C4' energy: -31.361
flat angles C4'-P-C4' energy: -27.103
flat angles P-C4'-P energy: -22.432
tors. eta vs tors. theta energy: -33.886
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -489.311634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.311634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.448709 (E_RNA)
where:
Base-Base interactions energy: -332.548
where: short stacking energy: -134.402
Base-Backbone interact. energy: -2.983
local terms energy: -154.917505
where:
bonds (distance) C4'-P energy: -26.646
bonds (distance) P-C4' energy: -26.906
flat angles C4'-P-C4' energy: -35.397
flat angles P-C4'-P energy: -23.962
tors. eta vs tors. theta energy: -42.005
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: 7, replica: 1
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -473.148009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.148009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.274064 (E_RNA)
where:
Base-Base interactions energy: -323.909
where: short stacking energy: -131.564
Base-Backbone interact. energy: 2.697
local terms energy: -153.062207
where:
bonds (distance) C4'-P energy: -27.773
bonds (distance) P-C4' energy: -31.753
flat angles C4'-P-C4' energy: -30.455
flat angles P-C4'-P energy: -23.924
tors. eta vs tors. theta energy: -39.158
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -451.972409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.972409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.787841 (E_RNA)
where:
Base-Base interactions energy: -310.458
where: short stacking energy: -112.792
Base-Backbone interact. energy: -1.261
local terms energy: -142.068750
where:
bonds (distance) C4'-P energy: -28.398
bonds (distance) P-C4' energy: -29.585
flat angles C4'-P-C4' energy: -27.121
flat angles P-C4'-P energy: -21.312
tors. eta vs tors. theta energy: -35.653
Dist. restrs. and SS energy: 1.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -441.266727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.266727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.372249 (E_RNA)
where:
Base-Base interactions energy: -296.038
where: short stacking energy: -110.056
Base-Backbone interact. energy: -1.491
local terms energy: -143.843212
where:
bonds (distance) C4'-P energy: -28.985
bonds (distance) P-C4' energy: -37.592
flat angles C4'-P-C4' energy: -28.302
flat angles P-C4'-P energy: -16.924
tors. eta vs tors. theta energy: -32.040
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: 10, replica: 6
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -424.837612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.837612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.219327 (E_RNA)
where:
Base-Base interactions energy: -297.576
where: short stacking energy: -113.261
Base-Backbone interact. energy: -0.813
local terms energy: -126.830404
where:
bonds (distance) C4'-P energy: -27.914
bonds (distance) P-C4' energy: -31.837
flat angles C4'-P-C4' energy: -21.516
flat angles P-C4'-P energy: -17.819
tors. eta vs tors. theta energy: -27.746
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: 10
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -555.171208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.171208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.695994 (E_RNA)
where:
Base-Base interactions energy: -376.927
where: short stacking energy: -158.586
Base-Backbone interact. energy: 0.204
local terms energy: -178.972021
where:
bonds (distance) C4'-P energy: -35.250
bonds (distance) P-C4' energy: -32.312
flat angles C4'-P-C4' energy: -36.404
flat angles P-C4'-P energy: -28.046
tors. eta vs tors. theta energy: -46.961
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: 3
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -537.660006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.660006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.814386 (E_RNA)
where:
Base-Base interactions energy: -374.817
where: short stacking energy: -151.811
Base-Backbone interact. energy: -0.241
local terms energy: -162.756384
where:
bonds (distance) C4'-P energy: -26.552
bonds (distance) P-C4' energy: -31.795
flat angles C4'-P-C4' energy: -38.752
flat angles P-C4'-P energy: -25.304
tors. eta vs tors. theta energy: -40.353
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -528.951322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.951322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.440450 (E_RNA)
where:
Base-Base interactions energy: -359.414
where: short stacking energy: -135.441
Base-Backbone interact. energy: -1.202
local terms energy: -168.825120
where:
bonds (distance) C4'-P energy: -31.734
bonds (distance) P-C4' energy: -36.699
flat angles C4'-P-C4' energy: -37.527
flat angles P-C4'-P energy: -20.651
tors. eta vs tors. theta energy: -42.214
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: 2
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -508.050603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.050603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.213350 (E_RNA)
where:
Base-Base interactions energy: -350.292
where: short stacking energy: -150.628
Base-Backbone interact. energy: 1.281
local terms energy: -159.202772
where:
bonds (distance) C4'-P energy: -32.170
bonds (distance) P-C4' energy: -27.378
flat angles C4'-P-C4' energy: -36.306
flat angles P-C4'-P energy: -24.045
tors. eta vs tors. theta energy: -39.304
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -492.093515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.093515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.601173 (E_RNA)
where:
Base-Base interactions energy: -338.922
where: short stacking energy: -132.568
Base-Backbone interact. energy: -0.362
local terms energy: -153.316611
where:
bonds (distance) C4'-P energy: -31.487
bonds (distance) P-C4' energy: -35.797
flat angles C4'-P-C4' energy: -31.514
flat angles P-C4'-P energy: -17.927
tors. eta vs tors. theta energy: -36.590
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: 4
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -485.475827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.475827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.775506 (E_RNA)
where:
Base-Base interactions energy: -328.874
where: short stacking energy: -124.894
Base-Backbone interact. energy: -0.652
local terms energy: -158.249939
where:
bonds (distance) C4'-P energy: -35.318
bonds (distance) P-C4' energy: -35.058
flat angles C4'-P-C4' energy: -33.709
flat angles P-C4'-P energy: -17.930
tors. eta vs tors. theta energy: -36.235
Dist. restrs. and SS energy: 2.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -469.932077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.932077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.712466 (E_RNA)
where:
Base-Base interactions energy: -341.568
where: short stacking energy: -124.519
Base-Backbone interact. energy: -0.215
local terms energy: -128.929818
where:
bonds (distance) C4'-P energy: -25.473
bonds (distance) P-C4' energy: -20.201
flat angles C4'-P-C4' energy: -28.887
flat angles P-C4'-P energy: -21.915
tors. eta vs tors. theta energy: -32.453
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -433.681332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.681332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.761969 (E_RNA)
where:
Base-Base interactions energy: -299.059
where: short stacking energy: -112.470
Base-Backbone interact. energy: -0.708
local terms energy: -134.994750
where:
bonds (distance) C4'-P energy: -25.510
bonds (distance) P-C4' energy: -33.648
flat angles C4'-P-C4' energy: -31.797
flat angles P-C4'-P energy: -17.957
tors. eta vs tors. theta energy: -26.083
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: 9, replica: 6
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -422.808822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.808822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.531693 (E_RNA)
where:
Base-Base interactions energy: -295.136
where: short stacking energy: -101.737
Base-Backbone interact. energy: -1.017
local terms energy: -127.379343
where:
bonds (distance) C4'-P energy: -28.021
bonds (distance) P-C4' energy: -28.111
flat angles C4'-P-C4' energy: -30.041
flat angles P-C4'-P energy: -13.649
tors. eta vs tors. theta energy: -27.557
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: 10, replica: 5
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -425.429388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.429388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.640810 (E_RNA)
where:
Base-Base interactions energy: -302.285
where: short stacking energy: -103.582
Base-Backbone interact. energy: -1.023
local terms energy: -122.332642
where:
bonds (distance) C4'-P energy: -23.647
bonds (distance) P-C4' energy: -28.357
flat angles C4'-P-C4' energy: -31.859
flat angles P-C4'-P energy: -14.455
tors. eta vs tors. theta energy: -24.014
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: 1, replica: 10
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -543.394191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.394191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.552157 (E_RNA)
where:
Base-Base interactions energy: -373.334
where: short stacking energy: -159.479
Base-Backbone interact. energy: 1.697
local terms energy: -171.915561
where:
bonds (distance) C4'-P energy: -30.103
bonds (distance) P-C4' energy: -37.455
flat angles C4'-P-C4' energy: -37.602
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -43.694
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -535.415106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.415106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.669068 (E_RNA)
where:
Base-Base interactions energy: -369.298
where: short stacking energy: -150.104
Base-Backbone interact. energy: -0.305
local terms energy: -166.066703
where:
bonds (distance) C4'-P energy: -34.183
bonds (distance) P-C4' energy: -33.659
flat angles C4'-P-C4' energy: -38.686
flat angles P-C4'-P energy: -23.021
tors. eta vs tors. theta energy: -36.518
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: 7
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -539.296012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.296012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.212722 (E_RNA)
where:
Base-Base interactions energy: -378.083
where: short stacking energy: -154.511
Base-Backbone interact. energy: -0.453
local terms energy: -161.676229
where:
bonds (distance) C4'-P energy: -26.855
bonds (distance) P-C4' energy: -33.716
flat angles C4'-P-C4' energy: -34.513
flat angles P-C4'-P energy: -20.571
tors. eta vs tors. theta energy: -46.021
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: 4, replica: 8
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -519.865653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.865653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.263210 (E_RNA)
where:
Base-Base interactions energy: -358.078
where: short stacking energy: -161.240
Base-Backbone interact. energy: -0.545
local terms energy: -161.640192
where:
bonds (distance) C4'-P energy: -33.615
bonds (distance) P-C4' energy: -31.258
flat angles C4'-P-C4' energy: -30.343
flat angles P-C4'-P energy: -21.688
tors. eta vs tors. theta energy: -44.737
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -504.839510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.839510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.343608 (E_RNA)
where:
Base-Base interactions energy: -336.515
where: short stacking energy: -138.919
Base-Backbone interact. energy: -1.604
local terms energy: -167.224568
where:
bonds (distance) C4'-P energy: -34.542
bonds (distance) P-C4' energy: -33.730
flat angles C4'-P-C4' energy: -36.766
flat angles P-C4'-P energy: -22.130
tors. eta vs tors. theta energy: -40.058
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: 1
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -500.565341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.565341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.075793 (E_RNA)
where:
Base-Base interactions energy: -348.037
where: short stacking energy: -140.596
Base-Backbone interact. energy: -1.487
local terms energy: -151.552107
where:
bonds (distance) C4'-P energy: -27.080
bonds (distance) P-C4' energy: -32.915
flat angles C4'-P-C4' energy: -32.922
flat angles P-C4'-P energy: -19.124
tors. eta vs tors. theta energy: -39.511
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: 4
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -478.403647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.403647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.683679 (E_RNA)
where:
Base-Base interactions energy: -334.425
where: short stacking energy: -128.299
Base-Backbone interact. energy: -0.694
local terms energy: -143.564046
where:
bonds (distance) C4'-P energy: -30.861
bonds (distance) P-C4' energy: -34.613
flat angles C4'-P-C4' energy: -25.605
flat angles P-C4'-P energy: -17.535
tors. eta vs tors. theta energy: -34.950
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -432.794754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.794754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.177292 (E_RNA)
where:
Base-Base interactions energy: -298.104
where: short stacking energy: -114.558
Base-Backbone interact. energy: -2.438
local terms energy: -132.634476
where:
bonds (distance) C4'-P energy: -28.681
bonds (distance) P-C4' energy: -27.747
flat angles C4'-P-C4' energy: -24.891
flat angles P-C4'-P energy: -24.218
tors. eta vs tors. theta energy: -27.099
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: 9, replica: 9
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -433.384774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.384774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.944741 (E_RNA)
where:
Base-Base interactions energy: -308.366
where: short stacking energy: -113.055
Base-Backbone interact. energy: 0.334
local terms energy: -125.913548
where:
bonds (distance) C4'-P energy: -22.113
bonds (distance) P-C4' energy: -31.357
flat angles C4'-P-C4' energy: -31.397
flat angles P-C4'-P energy: -11.320
tors. eta vs tors. theta energy: -29.727
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: 10, replica: 5
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -420.761154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.761154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.194641 (E_RNA)
where:
Base-Base interactions energy: -300.629
where: short stacking energy: -109.598
Base-Backbone interact. energy: -0.407
local terms energy: -120.159013
where:
bonds (distance) C4'-P energy: -14.415
bonds (distance) P-C4' energy: -35.950
flat angles C4'-P-C4' energy: -22.928
flat angles P-C4'-P energy: -18.831
tors. eta vs tors. theta energy: -28.035
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: 10
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -553.960777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.960777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.225449 (E_RNA)
where:
Base-Base interactions energy: -378.587
where: short stacking energy: -140.771
Base-Backbone interact. energy: -2.163
local terms energy: -173.474764
where:
bonds (distance) C4'-P energy: -30.835
bonds (distance) P-C4' energy: -37.978
flat angles C4'-P-C4' energy: -38.840
flat angles P-C4'-P energy: -23.117
tors. eta vs tors. theta energy: -42.705
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -526.290832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.290832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.348911 (E_RNA)
where:
Base-Base interactions energy: -366.089
where: short stacking energy: -151.505
Base-Backbone interact. energy: 1.114
local terms energy: -161.373479
where:
bonds (distance) C4'-P energy: -32.283
bonds (distance) P-C4' energy: -33.384
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -24.304
tors. eta vs tors. theta energy: -41.462
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: 3, replica: 7
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -539.357786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.357786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.850977 (E_RNA)
where:
Base-Base interactions energy: -367.002
where: short stacking energy: -159.364
Base-Backbone interact. energy: -0.232
local terms energy: -172.616619
where:
bonds (distance) C4'-P energy: -30.848
bonds (distance) P-C4' energy: -30.391
flat angles C4'-P-C4' energy: -39.033
flat angles P-C4'-P energy: -26.329
tors. eta vs tors. theta energy: -46.016
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: 4, replica: 8
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -509.233715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.233715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.378691 (E_RNA)
where:
Base-Base interactions energy: -345.720
where: short stacking energy: -144.504
Base-Backbone interact. energy: 0.067
local terms energy: -164.725223
where:
bonds (distance) C4'-P energy: -35.747
bonds (distance) P-C4' energy: -27.594
flat angles C4'-P-C4' energy: -37.592
flat angles P-C4'-P energy: -20.134
tors. eta vs tors. theta energy: -43.658
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: 5, replica: 1
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -484.073618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.073618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.212688 (E_RNA)
where:
Base-Base interactions energy: -325.389
where: short stacking energy: -129.408
Base-Backbone interact. energy: -1.583
local terms energy: -157.240983
where:
bonds (distance) C4'-P energy: -25.516
bonds (distance) P-C4' energy: -33.499
flat angles C4'-P-C4' energy: -34.624
flat angles P-C4'-P energy: -26.710
tors. eta vs tors. theta energy: -36.893
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: 6, replica: 2
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -493.638479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.638479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.297918 (E_RNA)
where:
Base-Base interactions energy: -343.037
where: short stacking energy: -133.762
Base-Backbone interact. energy: -0.518
local terms energy: -150.742956
where:
bonds (distance) C4'-P energy: -29.752
bonds (distance) P-C4' energy: -31.153
flat angles C4'-P-C4' energy: -37.400
flat angles P-C4'-P energy: -21.984
tors. eta vs tors. theta energy: -30.455
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -469.227516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.227516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.531386 (E_RNA)
where:
Base-Base interactions energy: -332.125
where: short stacking energy: -131.167
Base-Backbone interact. energy: 0.689
local terms energy: -138.095177
where:
bonds (distance) C4'-P energy: -29.714
bonds (distance) P-C4' energy: -23.853
flat angles C4'-P-C4' energy: -31.504
flat angles P-C4'-P energy: -20.472
tors. eta vs tors. theta energy: -32.553
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -439.634642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.634642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.825021 (E_RNA)
where:
Base-Base interactions energy: -312.530
where: short stacking energy: -119.917
Base-Backbone interact. energy: -1.631
local terms energy: -125.663661
where:
bonds (distance) C4'-P energy: -30.478
bonds (distance) P-C4' energy: -24.254
flat angles C4'-P-C4' energy: -28.798
flat angles P-C4'-P energy: -13.479
tors. eta vs tors. theta energy: -28.655
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: 9, replica: 9
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -440.461148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.461148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.874819 (E_RNA)
where:
Base-Base interactions energy: -315.523
where: short stacking energy: -120.335
Base-Backbone interact. energy: 1.382
local terms energy: -126.734223
where:
bonds (distance) C4'-P energy: -16.211
bonds (distance) P-C4' energy: -33.173
flat angles C4'-P-C4' energy: -28.331
flat angles P-C4'-P energy: -17.468
tors. eta vs tors. theta energy: -31.551
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: 10, replica: 5
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -419.333971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.333971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.697927 (E_RNA)
where:
Base-Base interactions energy: -297.909
where: short stacking energy: -114.685
Base-Backbone interact. energy: 0.331
local terms energy: -122.119358
where:
bonds (distance) C4'-P energy: -22.487
bonds (distance) P-C4' energy: -20.902
flat angles C4'-P-C4' energy: -29.212
flat angles P-C4'-P energy: -20.145
tors. eta vs tors. theta energy: -29.374
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: 1, replica: 10
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -550.048716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.048716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.672827 (E_RNA)
where:
Base-Base interactions energy: -372.535
where: short stacking energy: -156.005
Base-Backbone interact. energy: -3.334
local terms energy: -174.804483
where:
bonds (distance) C4'-P energy: -34.572
bonds (distance) P-C4' energy: -32.629
flat angles C4'-P-C4' energy: -36.476
flat angles P-C4'-P energy: -26.255
tors. eta vs tors. theta energy: -44.872
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: 2, replica: 3
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -533.900539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.900539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.729156 (E_RNA)
where:
Base-Base interactions energy: -373.698
where: short stacking energy: -158.418
Base-Backbone interact. energy: 2.547
local terms energy: -163.577288
where:
bonds (distance) C4'-P energy: -31.925
bonds (distance) P-C4' energy: -28.370
flat angles C4'-P-C4' energy: -40.747
flat angles P-C4'-P energy: -21.391
tors. eta vs tors. theta energy: -41.145
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: 3, replica: 7
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -527.350413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.350413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.127409 (E_RNA)
where:
Base-Base interactions energy: -363.942
where: short stacking energy: -143.234
Base-Backbone interact. energy: -1.322
local terms energy: -162.863398
where:
bonds (distance) C4'-P energy: -29.548
bonds (distance) P-C4' energy: -32.560
flat angles C4'-P-C4' energy: -34.355
flat angles P-C4'-P energy: -21.738
tors. eta vs tors. theta energy: -44.663
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -492.232256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.232256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.206942 (E_RNA)
where:
Base-Base interactions energy: -344.180
where: short stacking energy: -137.023
Base-Backbone interact. energy: -1.622
local terms energy: -147.404422
where:
bonds (distance) C4'-P energy: -27.992
bonds (distance) P-C4' energy: -30.533
flat angles C4'-P-C4' energy: -29.256
flat angles P-C4'-P energy: -19.195
tors. eta vs tors. theta energy: -40.428
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -505.081232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.081232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.285627 (E_RNA)
where:
Base-Base interactions energy: -348.897
where: short stacking energy: -141.214
Base-Backbone interact. energy: 0.703
local terms energy: -157.091699
where:
bonds (distance) C4'-P energy: -24.847
bonds (distance) P-C4' energy: -29.917
flat angles C4'-P-C4' energy: -42.096
flat angles P-C4'-P energy: -22.534
tors. eta vs tors. theta energy: -37.697
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: 4
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -489.337773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.337773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.191048 (E_RNA)
where:
Base-Base interactions energy: -337.117
where: short stacking energy: -140.672
Base-Backbone interact. energy: -1.481
local terms energy: -151.592571
where:
bonds (distance) C4'-P energy: -16.213
bonds (distance) P-C4' energy: -35.294
flat angles C4'-P-C4' energy: -33.607
flat angles P-C4'-P energy: -22.651
tors. eta vs tors. theta energy: -43.827
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: 7, replica: 2
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -475.251236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.251236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.397076 (E_RNA)
where:
Base-Base interactions energy: -331.701
where: short stacking energy: -117.814
Base-Backbone interact. energy: -1.928
local terms energy: -142.767370
where:
bonds (distance) C4'-P energy: -32.605
bonds (distance) P-C4' energy: -23.964
flat angles C4'-P-C4' energy: -29.392
flat angles P-C4'-P energy: -24.525
tors. eta vs tors. theta energy: -32.281
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: 8, replica: 9
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -471.786062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.786062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.041575 (E_RNA)
where:
Base-Base interactions energy: -318.049
where: short stacking energy: -126.955
Base-Backbone interact. energy: -0.522
local terms energy: -154.470878
where:
bonds (distance) C4'-P energy: -29.199
bonds (distance) P-C4' energy: -31.331
flat angles C4'-P-C4' energy: -32.646
flat angles P-C4'-P energy: -19.268
tors. eta vs tors. theta energy: -42.026
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: 9, replica: 6
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -444.797828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.797828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.460691 (E_RNA)
where:
Base-Base interactions energy: -309.296
where: short stacking energy: -116.972
Base-Backbone interact. energy: -1.869
local terms energy: -134.295840
where:
bonds (distance) C4'-P energy: -25.812
bonds (distance) P-C4' energy: -34.275
flat angles C4'-P-C4' energy: -33.386
flat angles P-C4'-P energy: -12.374
tors. eta vs tors. theta energy: -28.449
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: 347
Temperature: 1.350000
Total energy: -426.285654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.285654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.846070 (E_RNA)
where:
Base-Base interactions energy: -292.747
where: short stacking energy: -107.189
Base-Backbone interact. energy: 0.633
local terms energy: -134.731864
where:
bonds (distance) C4'-P energy: -32.483
bonds (distance) P-C4' energy: -36.362
flat angles C4'-P-C4' energy: -24.911
flat angles P-C4'-P energy: -22.464
tors. eta vs tors. theta energy: -18.511
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: 1, replica: 3
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -535.911094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.911094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.273759 (E_RNA)
where:
Base-Base interactions energy: -358.904
where: short stacking energy: -144.270
Base-Backbone interact. energy: -1.398
local terms energy: -175.971835
where:
bonds (distance) C4'-P energy: -36.133
bonds (distance) P-C4' energy: -33.996
flat angles C4'-P-C4' energy: -34.659
flat angles P-C4'-P energy: -27.876
tors. eta vs tors. theta energy: -43.308
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -530.546987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.546987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.452096 (E_RNA)
where:
Base-Base interactions energy: -365.691
where: short stacking energy: -148.522
Base-Backbone interact. energy: -1.178
local terms energy: -164.583042
where:
bonds (distance) C4'-P energy: -33.091
bonds (distance) P-C4' energy: -32.900
flat angles C4'-P-C4' energy: -37.916
flat angles P-C4'-P energy: -19.362
tors. eta vs tors. theta energy: -41.314
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -519.652441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.652441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.800374 (E_RNA)
where:
Base-Base interactions energy: -375.662
where: short stacking energy: -156.526
Base-Backbone interact. energy: -0.371
local terms energy: -144.767059
where:
bonds (distance) C4'-P energy: -32.713
bonds (distance) P-C4' energy: -26.604
flat angles C4'-P-C4' energy: -29.422
flat angles P-C4'-P energy: -16.984
tors. eta vs tors. theta energy: -39.045
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: 4, replica: 1
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -506.632391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.632391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.479764 (E_RNA)
where:
Base-Base interactions energy: -339.477
where: short stacking energy: -139.436
Base-Backbone interact. energy: -0.996
local terms energy: -167.006977
where:
bonds (distance) C4'-P energy: -33.221
bonds (distance) P-C4' energy: -32.800
flat angles C4'-P-C4' energy: -33.194
flat angles P-C4'-P energy: -24.744
tors. eta vs tors. theta energy: -43.048
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -508.735442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.735442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.534047 (E_RNA)
where:
Base-Base interactions energy: -346.308
where: short stacking energy: -138.183
Base-Backbone interact. energy: -0.596
local terms energy: -162.630264
where:
bonds (distance) C4'-P energy: -32.724
bonds (distance) P-C4' energy: -29.801
flat angles C4'-P-C4' energy: -32.340
flat angles P-C4'-P energy: -29.630
tors. eta vs tors. theta energy: -38.136
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: 6, replica: 8
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -483.224029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.224029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.494439 (E_RNA)
where:
Base-Base interactions energy: -333.945
where: short stacking energy: -134.845
Base-Backbone interact. energy: -1.609
local terms energy: -147.940912
where:
bonds (distance) C4'-P energy: -26.718
bonds (distance) P-C4' energy: -28.565
flat angles C4'-P-C4' energy: -34.325
flat angles P-C4'-P energy: -22.348
tors. eta vs tors. theta energy: -35.985
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -456.662857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.662857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.333752 (E_RNA)
where:
Base-Base interactions energy: -318.368
where: short stacking energy: -130.535
Base-Backbone interact. energy: 0.205
local terms energy: -139.170747
where:
bonds (distance) C4'-P energy: -29.954
bonds (distance) P-C4' energy: -22.228
flat angles C4'-P-C4' energy: -29.261
flat angles P-C4'-P energy: -20.557
tors. eta vs tors. theta energy: -37.170
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -456.520053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.520053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.895772 (E_RNA)
where:
Base-Base interactions energy: -319.657
where: short stacking energy: -121.488
Base-Backbone interact. energy: 1.071
local terms energy: -138.309850
where:
bonds (distance) C4'-P energy: -25.966
bonds (distance) P-C4' energy: -32.715
flat angles C4'-P-C4' energy: -25.100
flat angles P-C4'-P energy: -21.443
tors. eta vs tors. theta energy: -33.087
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -438.865743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.865743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.174985 (E_RNA)
where:
Base-Base interactions energy: -313.676
where: short stacking energy: -116.929
Base-Backbone interact. energy: -0.813
local terms energy: -124.685779
where:
bonds (distance) C4'-P energy: -25.412
bonds (distance) P-C4' energy: -26.517
flat angles C4'-P-C4' energy: -30.407
flat angles P-C4'-P energy: -14.823
tors. eta vs tors. theta energy: -27.527
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: 6
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -397.504046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.504046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.448848 (E_RNA)
where:
Base-Base interactions energy: -276.703
where: short stacking energy: -109.812
Base-Backbone interact. energy: -0.746
local terms energy: -120.999385
where:
bonds (distance) C4'-P energy: -24.128
bonds (distance) P-C4' energy: -28.860
flat angles C4'-P-C4' energy: -26.107
flat angles P-C4'-P energy: -21.015
tors. eta vs tors. theta energy: -20.890
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -551.409752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.409752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.051706 (E_RNA)
where:
Base-Base interactions energy: -376.984
where: short stacking energy: -161.704
Base-Backbone interact. energy: -0.762
local terms energy: -174.305844
where:
bonds (distance) C4'-P energy: -37.655
bonds (distance) P-C4' energy: -34.052
flat angles C4'-P-C4' energy: -36.463
flat angles P-C4'-P energy: -20.757
tors. eta vs tors. theta energy: -45.378
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -530.312944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.312944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.080881 (E_RNA)
where:
Base-Base interactions energy: -365.814
where: short stacking energy: -153.096
Base-Backbone interact. energy: -0.495
local terms energy: -164.772223
where:
bonds (distance) C4'-P energy: -34.944
bonds (distance) P-C4' energy: -31.660
flat angles C4'-P-C4' energy: -34.316
flat angles P-C4'-P energy: -21.392
tors. eta vs tors. theta energy: -42.461
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: 7
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -537.278467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.278467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.835978 (E_RNA)
where:
Base-Base interactions energy: -374.566
where: short stacking energy: -141.675
Base-Backbone interact. energy: -1.449
local terms energy: -161.820656
where:
bonds (distance) C4'-P energy: -34.694
bonds (distance) P-C4' energy: -30.835
flat angles C4'-P-C4' energy: -34.992
flat angles P-C4'-P energy: -21.424
tors. eta vs tors. theta energy: -39.875
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: 4, replica: 1
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -506.204761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.204761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.481970 (E_RNA)
where:
Base-Base interactions energy: -349.507
where: short stacking energy: -138.412
Base-Backbone interact. energy: -0.782
local terms energy: -157.193252
where:
bonds (distance) C4'-P energy: -36.226
bonds (distance) P-C4' energy: -27.875
flat angles C4'-P-C4' energy: -34.919
flat angles P-C4'-P energy: -19.819
tors. eta vs tors. theta energy: -38.354
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -503.241516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.241516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.704595 (E_RNA)
where:
Base-Base interactions energy: -345.531
where: short stacking energy: -130.231
Base-Backbone interact. energy: -1.361
local terms energy: -156.813234
where:
bonds (distance) C4'-P energy: -24.679
bonds (distance) P-C4' energy: -32.956
flat angles C4'-P-C4' energy: -35.710
flat angles P-C4'-P energy: -23.303
tors. eta vs tors. theta energy: -40.165
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: 6, replica: 2
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -470.738056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.738056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.106766 (E_RNA)
where:
Base-Base interactions energy: -330.046
where: short stacking energy: -136.671
Base-Backbone interact. energy: -0.065
local terms energy: -140.995251
where:
bonds (distance) C4'-P energy: -23.843
bonds (distance) P-C4' energy: -27.674
flat angles C4'-P-C4' energy: -36.544
flat angles P-C4'-P energy: -14.871
tors. eta vs tors. theta energy: -38.062
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: 8
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -477.477990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.477990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.124081 (E_RNA)
where:
Base-Base interactions energy: -323.109
where: short stacking energy: -136.845
Base-Backbone interact. energy: -1.313
local terms energy: -153.701685
where:
bonds (distance) C4'-P energy: -26.750
bonds (distance) P-C4' energy: -27.808
flat angles C4'-P-C4' energy: -38.603
flat angles P-C4'-P energy: -15.600
tors. eta vs tors. theta energy: -44.941
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: 349
Temperature: 1.250000
Total energy: -468.735675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.735675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.180734 (E_RNA)
where:
Base-Base interactions energy: -320.873
where: short stacking energy: -130.620
Base-Backbone interact. energy: -1.185
local terms energy: -147.122782
where:
bonds (distance) C4'-P energy: -24.498
bonds (distance) P-C4' energy: -31.255
flat angles C4'-P-C4' energy: -30.084
flat angles P-C4'-P energy: -24.082
tors. eta vs tors. theta energy: -37.203
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: 5
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -432.151961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.151961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.030083 (E_RNA)
where:
Base-Base interactions energy: -305.923
where: short stacking energy: -113.232
Base-Backbone interact. energy: -0.676
local terms energy: -126.431706
where:
bonds (distance) C4'-P energy: -27.082
bonds (distance) P-C4' energy: -26.514
flat angles C4'-P-C4' energy: -30.780
flat angles P-C4'-P energy: -13.988
tors. eta vs tors. theta energy: -28.068
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: 349
Temperature: 1.350000
Total energy: -357.123150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.123150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.265289 (E_RNA)
where:
Base-Base interactions energy: -251.112
where: short stacking energy: -107.280
Base-Backbone interact. energy: -1.169
local terms energy: -110.984517
where:
bonds (distance) C4'-P energy: -20.852
bonds (distance) P-C4' energy: -19.962
flat angles C4'-P-C4' energy: -24.216
flat angles P-C4'-P energy: -23.760
tors. eta vs tors. theta energy: -22.195
Dist. restrs. and SS energy: 6.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -549.964734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.964734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.710204 (E_RNA)
where:
Base-Base interactions energy: -385.116
where: short stacking energy: -165.966
Base-Backbone interact. energy: -0.591
local terms energy: -165.002747
where:
bonds (distance) C4'-P energy: -31.495
bonds (distance) P-C4' energy: -30.190
flat angles C4'-P-C4' energy: -39.835
flat angles P-C4'-P energy: -20.975
tors. eta vs tors. theta energy: -42.506
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: 10
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -531.576809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.576809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.168648 (E_RNA)
where:
Base-Base interactions energy: -358.306
where: short stacking energy: -149.074
Base-Backbone interact. energy: -0.588
local terms energy: -173.275170
where:
bonds (distance) C4'-P energy: -30.102
bonds (distance) P-C4' energy: -35.407
flat angles C4'-P-C4' energy: -36.520
flat angles P-C4'-P energy: -26.072
tors. eta vs tors. theta energy: -45.175
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: 1
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -516.494436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.494436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.751899 (E_RNA)
where:
Base-Base interactions energy: -348.581
where: short stacking energy: -139.458
Base-Backbone interact. energy: -0.586
local terms energy: -167.584734
where:
bonds (distance) C4'-P energy: -37.985
bonds (distance) P-C4' energy: -33.926
flat angles C4'-P-C4' energy: -37.152
flat angles P-C4'-P energy: -19.233
tors. eta vs tors. theta energy: -39.289
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -507.452562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.452562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.053934 (E_RNA)
where:
Base-Base interactions energy: -347.337
where: short stacking energy: -145.045
Base-Backbone interact. energy: 2.365
local terms energy: -163.082035
where:
bonds (distance) C4'-P energy: -31.888
bonds (distance) P-C4' energy: -27.671
flat angles C4'-P-C4' energy: -35.027
flat angles P-C4'-P energy: -23.634
tors. eta vs tors. theta energy: -44.862
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -502.059714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.059714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.217929 (E_RNA)
where:
Base-Base interactions energy: -353.899
where: short stacking energy: -150.605
Base-Backbone interact. energy: -0.901
local terms energy: -147.418562
where:
bonds (distance) C4'-P energy: -13.402
bonds (distance) P-C4' energy: -34.200
flat angles C4'-P-C4' energy: -39.387
flat angles P-C4'-P energy: -19.354
tors. eta vs tors. theta energy: -41.076
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: 6, replica: 4
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -496.689830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.689830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.610517 (E_RNA)
where:
Base-Base interactions energy: -347.243
where: short stacking energy: -144.686
Base-Backbone interact. energy: -0.703
local terms energy: -149.664029
where:
bonds (distance) C4'-P energy: -27.269
bonds (distance) P-C4' energy: -35.066
flat angles C4'-P-C4' energy: -27.905
flat angles P-C4'-P energy: -20.854
tors. eta vs tors. theta energy: -38.570
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: 7, replica: 8
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -468.236443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.236443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.703725 (E_RNA)
where:
Base-Base interactions energy: -332.380
where: short stacking energy: -122.287
Base-Backbone interact. energy: -1.286
local terms energy: -135.038566
where:
bonds (distance) C4'-P energy: -14.762
bonds (distance) P-C4' energy: -34.876
flat angles C4'-P-C4' energy: -32.666
flat angles P-C4'-P energy: -13.738
tors. eta vs tors. theta energy: -38.996
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: 9
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -470.310036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.310036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.127812 (E_RNA)
where:
Base-Base interactions energy: -326.799
where: short stacking energy: -137.774
Base-Backbone interact. energy: -0.754
local terms energy: -143.574278
where:
bonds (distance) C4'-P energy: -33.440
bonds (distance) P-C4' energy: -22.689
flat angles C4'-P-C4' energy: -35.967
flat angles P-C4'-P energy: -18.474
tors. eta vs tors. theta energy: -33.005
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -436.396491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.396491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.763329 (E_RNA)
where:
Base-Base interactions energy: -314.172
where: short stacking energy: -122.784
Base-Backbone interact. energy: -0.889
local terms energy: -121.702775
where:
bonds (distance) C4'-P energy: -25.879
bonds (distance) P-C4' energy: -26.720
flat angles C4'-P-C4' energy: -23.158
flat angles P-C4'-P energy: -14.798
tors. eta vs tors. theta energy: -31.148
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: 10, replica: 6
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -413.039958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.039958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.200083 (E_RNA)
where:
Base-Base interactions energy: -281.572
where: short stacking energy: -112.833
Base-Backbone interact. energy: -0.301
local terms energy: -131.327046
where:
bonds (distance) C4'-P energy: -26.030
bonds (distance) P-C4' energy: -24.025
flat angles C4'-P-C4' energy: -34.896
flat angles P-C4'-P energy: -17.926
tors. eta vs tors. theta energy: -28.450
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: 3
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -545.511211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.511211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.028648 (E_RNA)
where:
Base-Base interactions energy: -372.486
where: short stacking energy: -161.726
Base-Backbone interact. energy: -0.566
local terms energy: -172.976955
where:
bonds (distance) C4'-P energy: -35.345
bonds (distance) P-C4' energy: -37.507
flat angles C4'-P-C4' energy: -30.419
flat angles P-C4'-P energy: -28.157
tors. eta vs tors. theta energy: -41.549
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: 2, replica: 10
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -542.769460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.769460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.072750 (E_RNA)
where:
Base-Base interactions energy: -372.698
where: short stacking energy: -160.869
Base-Backbone interact. energy: -0.201
local terms energy: -170.173763
where:
bonds (distance) C4'-P energy: -29.879
bonds (distance) P-C4' energy: -30.051
flat angles C4'-P-C4' energy: -36.285
flat angles P-C4'-P energy: -24.408
tors. eta vs tors. theta energy: -49.551
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: 3, replica: 1
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -523.072185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.072185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.487516 (E_RNA)
where:
Base-Base interactions energy: -367.513
where: short stacking energy: -147.963
Base-Backbone interact. energy: -1.242
local terms energy: -154.732388
where:
bonds (distance) C4'-P energy: -26.025
bonds (distance) P-C4' energy: -31.202
flat angles C4'-P-C4' energy: -34.866
flat angles P-C4'-P energy: -22.603
tors. eta vs tors. theta energy: -40.036
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -507.392605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.392605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.497135 (E_RNA)
where:
Base-Base interactions energy: -358.008
where: short stacking energy: -136.689
Base-Backbone interact. energy: -1.134
local terms energy: -148.355001
where:
bonds (distance) C4'-P energy: -28.082
bonds (distance) P-C4' energy: -30.909
flat angles C4'-P-C4' energy: -33.116
flat angles P-C4'-P energy: -18.258
tors. eta vs tors. theta energy: -37.990
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -496.594433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.594433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.900244 (E_RNA)
where:
Base-Base interactions energy: -348.791
where: short stacking energy: -140.755
Base-Backbone interact. energy: -0.904
local terms energy: -147.205818
where:
bonds (distance) C4'-P energy: -20.884
bonds (distance) P-C4' energy: -30.136
flat angles C4'-P-C4' energy: -34.106
flat angles P-C4'-P energy: -23.986
tors. eta vs tors. theta energy: -38.094
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -491.233909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.233909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.597495 (E_RNA)
where:
Base-Base interactions energy: -346.661
where: short stacking energy: -135.889
Base-Backbone interact. energy: -0.759
local terms energy: -144.177414
where:
bonds (distance) C4'-P energy: -28.099
bonds (distance) P-C4' energy: -24.613
flat angles C4'-P-C4' energy: -30.859
flat angles P-C4'-P energy: -18.055
tors. eta vs tors. theta energy: -42.552
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: 7, replica: 8
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -472.704276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.704276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.211256 (E_RNA)
where:
Base-Base interactions energy: -314.686
where: short stacking energy: -127.384
Base-Backbone interact. energy: -1.720
local terms energy: -156.805722
where:
bonds (distance) C4'-P energy: -27.143
bonds (distance) P-C4' energy: -33.490
flat angles C4'-P-C4' energy: -36.906
flat angles P-C4'-P energy: -19.646
tors. eta vs tors. theta energy: -39.621
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: 9
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -481.170002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.170002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.789957 (E_RNA)
where:
Base-Base interactions energy: -340.903
where: short stacking energy: -121.280
Base-Backbone interact. energy: -1.663
local terms energy: -139.223592
where:
bonds (distance) C4'-P energy: -24.722
bonds (distance) P-C4' energy: -30.328
flat angles C4'-P-C4' energy: -31.045
flat angles P-C4'-P energy: -17.721
tors. eta vs tors. theta energy: -35.407
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: 9, replica: 5
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -429.413653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.413653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.094186 (E_RNA)
where:
Base-Base interactions energy: -297.866
where: short stacking energy: -117.672
Base-Backbone interact. energy: -0.536
local terms energy: -131.692279
where:
bonds (distance) C4'-P energy: -24.122
bonds (distance) P-C4' energy: -24.479
flat angles C4'-P-C4' energy: -34.772
flat angles P-C4'-P energy: -17.299
tors. eta vs tors. theta energy: -31.019
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -412.739364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.739364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.057662 (E_RNA)
where:
Base-Base interactions energy: -291.700
where: short stacking energy: -113.428
Base-Backbone interact. energy: -0.398
local terms energy: -121.960060
where:
bonds (distance) C4'-P energy: -25.182
bonds (distance) P-C4' energy: -20.672
flat angles C4'-P-C4' energy: -32.842
flat angles P-C4'-P energy: -14.079
tors. eta vs tors. theta energy: -29.186
Dist. restrs. and SS energy: 1.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -550.985031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.985031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.116559 (E_RNA)
where:
Base-Base interactions energy: -381.234
where: short stacking energy: -157.994
Base-Backbone interact. energy: -0.068
local terms energy: -169.814315
where:
bonds (distance) C4'-P energy: -33.384
bonds (distance) P-C4' energy: -36.967
flat angles C4'-P-C4' energy: -28.193
flat angles P-C4'-P energy: -21.220
tors. eta vs tors. theta energy: -50.050
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: 2, replica: 10
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -540.804806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.804806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.022542 (E_RNA)
where:
Base-Base interactions energy: -372.844
where: short stacking energy: -148.687
Base-Backbone interact. energy: -0.606
local terms energy: -167.572054
where:
bonds (distance) C4'-P energy: -34.489
bonds (distance) P-C4' energy: -32.295
flat angles C4'-P-C4' energy: -37.971
flat angles P-C4'-P energy: -22.008
tors. eta vs tors. theta energy: -40.809
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: 352
Temperature: 1.000000
Total energy: -514.207369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.207369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.418320 (E_RNA)
where:
Base-Base interactions energy: -346.460
where: short stacking energy: -150.111
Base-Backbone interact. energy: 1.004
local terms energy: -168.962298
where:
bonds (distance) C4'-P energy: -31.912
bonds (distance) P-C4' energy: -32.916
flat angles C4'-P-C4' energy: -38.724
flat angles P-C4'-P energy: -20.494
tors. eta vs tors. theta energy: -44.915
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: 1
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -519.212895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.212895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.017700 (E_RNA)
where:
Base-Base interactions energy: -355.560
where: short stacking energy: -143.660
Base-Backbone interact. energy: -0.604
local terms energy: -163.853165
where:
bonds (distance) C4'-P energy: -29.360
bonds (distance) P-C4' energy: -37.445
flat angles C4'-P-C4' energy: -32.410
flat angles P-C4'-P energy: -20.976
tors. eta vs tors. theta energy: -43.662
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: 5, replica: 7
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -523.268407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.268407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.335023 (E_RNA)
where:
Base-Base interactions energy: -359.433
where: short stacking energy: -153.999
Base-Backbone interact. energy: 0.440
local terms energy: -164.341686
where:
bonds (distance) C4'-P energy: -26.829
bonds (distance) P-C4' energy: -38.058
flat angles C4'-P-C4' energy: -39.059
flat angles P-C4'-P energy: -17.565
tors. eta vs tors. theta energy: -42.830
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: 6, replica: 4
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -478.471854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.471854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.232242 (E_RNA)
where:
Base-Base interactions energy: -316.379
where: short stacking energy: -134.512
Base-Backbone interact. energy: 0.413
local terms energy: -163.265342
where:
bonds (distance) C4'-P energy: -33.002
bonds (distance) P-C4' energy: -35.328
flat angles C4'-P-C4' energy: -34.572
flat angles P-C4'-P energy: -22.270
tors. eta vs tors. theta energy: -38.093
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: 8
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -476.658599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.658599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.498376 (E_RNA)
where:
Base-Base interactions energy: -348.592
where: short stacking energy: -129.260
Base-Backbone interact. energy: 1.445
local terms energy: -133.351891
where:
bonds (distance) C4'-P energy: -26.665
bonds (distance) P-C4' energy: -20.507
flat angles C4'-P-C4' energy: -31.793
flat angles P-C4'-P energy: -17.024
tors. eta vs tors. theta energy: -37.362
Dist. restrs. and SS energy: 3.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -445.244394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.244394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.108781 (E_RNA)
where:
Base-Base interactions energy: -317.430
where: short stacking energy: -124.707
Base-Backbone interact. energy: 2.203
local terms energy: -132.881309
where:
bonds (distance) C4'-P energy: -22.705
bonds (distance) P-C4' energy: -28.152
flat angles C4'-P-C4' energy: -23.598
flat angles P-C4'-P energy: -19.660
tors. eta vs tors. theta energy: -38.766
Dist. restrs. and SS energy: 2.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -427.346218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.346218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.423749 (E_RNA)
where:
Base-Base interactions energy: -304.984
where: short stacking energy: -118.479
Base-Backbone interact. energy: 2.134
local terms energy: -125.573621
where:
bonds (distance) C4'-P energy: -29.474
bonds (distance) P-C4' energy: -25.750
flat angles C4'-P-C4' energy: -28.682
flat angles P-C4'-P energy: -12.410
tors. eta vs tors. theta energy: -29.258
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: 10, replica: 6
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -394.419671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.419671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.038316 (E_RNA)
where:
Base-Base interactions energy: -279.007
where: short stacking energy: -106.098
Base-Backbone interact. energy: 0.734
local terms energy: -116.765172
where:
bonds (distance) C4'-P energy: -28.439
bonds (distance) P-C4' energy: -23.776
flat angles C4'-P-C4' energy: -27.000
flat angles P-C4'-P energy: -13.891
tors. eta vs tors. theta energy: -23.659
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: 3
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -562.705915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.705915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.072095 (E_RNA)
where:
Base-Base interactions energy: -379.788
where: short stacking energy: -162.646
Base-Backbone interact. energy: -0.196
local terms energy: -183.087991
where:
bonds (distance) C4'-P energy: -33.081
bonds (distance) P-C4' energy: -35.218
flat angles C4'-P-C4' energy: -40.471
flat angles P-C4'-P energy: -27.373
tors. eta vs tors. theta energy: -46.945
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: 10
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -536.636545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.636545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.908768 (E_RNA)
where:
Base-Base interactions energy: -379.092
where: short stacking energy: -146.298
Base-Backbone interact. energy: 4.258
local terms energy: -162.074653
where:
bonds (distance) C4'-P energy: -38.570
bonds (distance) P-C4' energy: -22.263
flat angles C4'-P-C4' energy: -39.092
flat angles P-C4'-P energy: -22.714
tors. eta vs tors. theta energy: -39.436
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: 2
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -521.425085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.425085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.698480 (E_RNA)
where:
Base-Base interactions energy: -364.294
where: short stacking energy: -152.666
Base-Backbone interact. energy: -0.321
local terms energy: -157.083445
where:
bonds (distance) C4'-P energy: -21.768
bonds (distance) P-C4' energy: -33.908
flat angles C4'-P-C4' energy: -31.476
flat angles P-C4'-P energy: -26.760
tors. eta vs tors. theta energy: -43.171
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -521.042555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.042555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.054605 (E_RNA)
where:
Base-Base interactions energy: -360.842
where: short stacking energy: -140.656
Base-Backbone interact. energy: -0.538
local terms energy: -160.674346
where:
bonds (distance) C4'-P energy: -25.565
bonds (distance) P-C4' energy: -30.357
flat angles C4'-P-C4' energy: -39.056
flat angles P-C4'-P energy: -20.820
tors. eta vs tors. theta energy: -44.877
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: 5, replica: 1
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -505.146189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.146189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.452398 (E_RNA)
where:
Base-Base interactions energy: -354.127
where: short stacking energy: -124.269
Base-Backbone interact. energy: -1.473
local terms energy: -150.852280
where:
bonds (distance) C4'-P energy: -19.394
bonds (distance) P-C4' energy: -31.538
flat angles C4'-P-C4' energy: -37.730
flat angles P-C4'-P energy: -25.544
tors. eta vs tors. theta energy: -36.645
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: 4
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -473.604924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.604924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.129951 (E_RNA)
where:
Base-Base interactions energy: -324.440
where: short stacking energy: -137.115
Base-Backbone interact. energy: -0.435
local terms energy: -150.255048
where:
bonds (distance) C4'-P energy: -29.317
bonds (distance) P-C4' energy: -25.511
flat angles C4'-P-C4' energy: -38.205
flat angles P-C4'-P energy: -16.061
tors. eta vs tors. theta energy: -41.161
Dist. restrs. and SS energy: 1.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -465.461137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.461137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.808561 (E_RNA)
where:
Base-Base interactions energy: -321.505
where: short stacking energy: -119.126
Base-Backbone interact. energy: 1.731
local terms energy: -146.033893
where:
bonds (distance) C4'-P energy: -30.705
bonds (distance) P-C4' energy: -26.873
flat angles C4'-P-C4' energy: -33.451
flat angles P-C4'-P energy: -17.638
tors. eta vs tors. theta energy: -37.367
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: 9
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -443.481051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.481051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.958397 (E_RNA)
where:
Base-Base interactions energy: -309.305
where: short stacking energy: -127.588
Base-Backbone interact. energy: -0.262
local terms energy: -135.390621
where:
bonds (distance) C4'-P energy: -27.664
bonds (distance) P-C4' energy: -32.364
flat angles C4'-P-C4' energy: -27.042
flat angles P-C4'-P energy: -16.994
tors. eta vs tors. theta energy: -31.328
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -452.605749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.605749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.612253 (E_RNA)
where:
Base-Base interactions energy: -309.662
where: short stacking energy: -112.520
Base-Backbone interact. energy: -0.724
local terms energy: -143.225768
where:
bonds (distance) C4'-P energy: -29.311
bonds (distance) P-C4' energy: -22.273
flat angles C4'-P-C4' energy: -35.864
flat angles P-C4'-P energy: -21.454
tors. eta vs tors. theta energy: -34.324
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -421.406925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.406925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.594546 (E_RNA)
where:
Base-Base interactions energy: -288.598
where: short stacking energy: -121.534
Base-Backbone interact. energy: -0.560
local terms energy: -133.436452
where:
bonds (distance) C4'-P energy: -24.319
bonds (distance) P-C4' energy: -20.350
flat angles C4'-P-C4' energy: -32.004
flat angles P-C4'-P energy: -24.199
tors. eta vs tors. theta energy: -32.565
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: 1, replica: 3
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -547.792633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.792633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.772453 (E_RNA)
where:
Base-Base interactions energy: -378.831
where: short stacking energy: -164.540
Base-Backbone interact. energy: -1.940
local terms energy: -168.001383
where:
bonds (distance) C4'-P energy: -31.868
bonds (distance) P-C4' energy: -33.391
flat angles C4'-P-C4' energy: -33.628
flat angles P-C4'-P energy: -21.277
tors. eta vs tors. theta energy: -47.836
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: 2, replica: 10
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -548.488806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.488806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.793712 (E_RNA)
where:
Base-Base interactions energy: -370.980
where: short stacking energy: -153.030
Base-Backbone interact. energy: 0.205
local terms energy: -178.019197
where:
bonds (distance) C4'-P energy: -40.234
bonds (distance) P-C4' energy: -36.026
flat angles C4'-P-C4' energy: -32.491
flat angles P-C4'-P energy: -24.581
tors. eta vs tors. theta energy: -44.687
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: 3, replica: 7
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -529.940559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.940559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.416396 (E_RNA)
where:
Base-Base interactions energy: -364.368
where: short stacking energy: -143.617
Base-Backbone interact. energy: -0.710
local terms energy: -165.337837
where:
bonds (distance) C4'-P energy: -34.572
bonds (distance) P-C4' energy: -33.842
flat angles C4'-P-C4' energy: -29.234
flat angles P-C4'-P energy: -24.976
tors. eta vs tors. theta energy: -42.714
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: 2
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -510.664221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.664221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.993071 (E_RNA)
where:
Base-Base interactions energy: -357.605
where: short stacking energy: -143.308
Base-Backbone interact. energy: -0.331
local terms energy: -153.057562
where:
bonds (distance) C4'-P energy: -35.064
bonds (distance) P-C4' energy: -25.883
flat angles C4'-P-C4' energy: -35.513
flat angles P-C4'-P energy: -20.896
tors. eta vs tors. theta energy: -35.702
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: 5, replica: 4
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -499.827361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.827361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.595898 (E_RNA)
where:
Base-Base interactions energy: -347.680
where: short stacking energy: -136.196
Base-Backbone interact. energy: -0.516
local terms energy: -152.399486
where:
bonds (distance) C4'-P energy: -33.020
bonds (distance) P-C4' energy: -25.314
flat angles C4'-P-C4' energy: -36.983
flat angles P-C4'-P energy: -19.884
tors. eta vs tors. theta energy: -37.199
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -483.853109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.853109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.887222 (E_RNA)
where:
Base-Base interactions energy: -333.416
where: short stacking energy: -117.865
Base-Backbone interact. energy: -0.682
local terms energy: -150.789123
where:
bonds (distance) C4'-P energy: -35.161
bonds (distance) P-C4' energy: -28.676
flat angles C4'-P-C4' energy: -28.662
flat angles P-C4'-P energy: -22.263
tors. eta vs tors. theta energy: -36.027
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -456.663064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.663064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.594226 (E_RNA)
where:
Base-Base interactions energy: -318.110
where: short stacking energy: -123.494
Base-Backbone interact. energy: 1.415
local terms energy: -140.899236
where:
bonds (distance) C4'-P energy: -32.280
bonds (distance) P-C4' energy: -25.884
flat angles C4'-P-C4' energy: -30.142
flat angles P-C4'-P energy: -21.348
tors. eta vs tors. theta energy: -31.245
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: 8
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -441.722088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.722088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.564661 (E_RNA)
where:
Base-Base interactions energy: -309.710
where: short stacking energy: -117.658
Base-Backbone interact. energy: -1.162
local terms energy: -131.692172
where:
bonds (distance) C4'-P energy: -28.625
bonds (distance) P-C4' energy: -33.275
flat angles C4'-P-C4' energy: -30.185
flat angles P-C4'-P energy: -12.798
tors. eta vs tors. theta energy: -26.809
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: 9, replica: 5
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -435.208083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.208083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.928297 (E_RNA)
where:
Base-Base interactions energy: -297.798
where: short stacking energy: -118.482
Base-Backbone interact. energy: 0.041
local terms energy: -138.171312
where:
bonds (distance) C4'-P energy: -30.915
bonds (distance) P-C4' energy: -28.870
flat angles C4'-P-C4' energy: -25.579
flat angles P-C4'-P energy: -16.746
tors. eta vs tors. theta energy: -36.061
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: 354
Temperature: 1.350000
Total energy: -425.601187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.601187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.432655 (E_RNA)
where:
Base-Base interactions energy: -301.646
where: short stacking energy: -126.611
Base-Backbone interact. energy: -0.655
local terms energy: -124.131363
where:
bonds (distance) C4'-P energy: -28.800
bonds (distance) P-C4' energy: -21.565
flat angles C4'-P-C4' energy: -27.451
flat angles P-C4'-P energy: -9.270
tors. eta vs tors. theta energy: -37.046
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -545.341981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.341981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.691230 (E_RNA)
where:
Base-Base interactions energy: -371.095
where: short stacking energy: -157.195
Base-Backbone interact. energy: -1.762
local terms energy: -172.834940
where:
bonds (distance) C4'-P energy: -34.463
bonds (distance) P-C4' energy: -34.880
flat angles C4'-P-C4' energy: -37.364
flat angles P-C4'-P energy: -22.761
tors. eta vs tors. theta energy: -43.367
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: 7
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -533.963076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.963076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.330790 (E_RNA)
where:
Base-Base interactions energy: -379.699
where: short stacking energy: -157.943
Base-Backbone interact. energy: -0.243
local terms energy: -154.388359
where:
bonds (distance) C4'-P energy: -24.094
bonds (distance) P-C4' energy: -30.049
flat angles C4'-P-C4' energy: -31.014
flat angles P-C4'-P energy: -23.480
tors. eta vs tors. theta energy: -45.752
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: 10
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -521.032633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.032633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.082617 (E_RNA)
where:
Base-Base interactions energy: -358.308
where: short stacking energy: -147.465
Base-Backbone interact. energy: -1.239
local terms energy: -162.535096
where:
bonds (distance) C4'-P energy: -30.434
bonds (distance) P-C4' energy: -35.914
flat angles C4'-P-C4' energy: -37.051
flat angles P-C4'-P energy: -20.590
tors. eta vs tors. theta energy: -38.547
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -518.232567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.232567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.408100 (E_RNA)
where:
Base-Base interactions energy: -353.214
where: short stacking energy: -144.416
Base-Backbone interact. energy: 2.358
local terms energy: -167.551908
where:
bonds (distance) C4'-P energy: -35.917
bonds (distance) P-C4' energy: -25.973
flat angles C4'-P-C4' energy: -39.882
flat angles P-C4'-P energy: -23.730
tors. eta vs tors. theta energy: -42.051
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: 5, replica: 4
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -481.468699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.468699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.271448 (E_RNA)
where:
Base-Base interactions energy: -324.454
where: short stacking energy: -135.467
Base-Backbone interact. energy: -1.802
local terms energy: -157.015016
where:
bonds (distance) C4'-P energy: -29.404
bonds (distance) P-C4' energy: -29.426
flat angles C4'-P-C4' energy: -33.222
flat angles P-C4'-P energy: -24.987
tors. eta vs tors. theta energy: -39.976
Dist. restrs. and SS energy: 1.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -484.460579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.460579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.952866 (E_RNA)
where:
Base-Base interactions energy: -340.439
where: short stacking energy: -139.535
Base-Backbone interact. energy: 0.480
local terms energy: -144.994176
where:
bonds (distance) C4'-P energy: -20.504
bonds (distance) P-C4' energy: -35.083
flat angles C4'-P-C4' energy: -36.604
flat angles P-C4'-P energy: -17.792
tors. eta vs tors. theta energy: -35.011
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: 7, replica: 1
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -470.867527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.867527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.360264 (E_RNA)
where:
Base-Base interactions energy: -328.578
where: short stacking energy: -131.543
Base-Backbone interact. energy: 1.155
local terms energy: -143.937282
where:
bonds (distance) C4'-P energy: -15.035
bonds (distance) P-C4' energy: -36.439
flat angles C4'-P-C4' energy: -34.935
flat angles P-C4'-P energy: -20.291
tors. eta vs tors. theta energy: -37.238
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -456.532237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.532237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.640307 (E_RNA)
where:
Base-Base interactions energy: -319.051
where: short stacking energy: -112.285
Base-Backbone interact. energy: 0.453
local terms energy: -138.042633
where:
bonds (distance) C4'-P energy: -30.261
bonds (distance) P-C4' energy: -30.135
flat angles C4'-P-C4' energy: -26.360
flat angles P-C4'-P energy: -25.301
tors. eta vs tors. theta energy: -25.986
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: 9, replica: 8
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -453.380125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.380125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.074127 (E_RNA)
where:
Base-Base interactions energy: -315.262
where: short stacking energy: -121.458
Base-Backbone interact. energy: -1.110
local terms energy: -137.702265
where:
bonds (distance) C4'-P energy: -32.833
bonds (distance) P-C4' energy: -30.211
flat angles C4'-P-C4' energy: -29.768
flat angles P-C4'-P energy: -18.163
tors. eta vs tors. theta energy: -26.728
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: 6
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -411.339798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.339798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.584161 (E_RNA)
where:
Base-Base interactions energy: -279.511
where: short stacking energy: -106.165
Base-Backbone interact. energy: -1.134
local terms energy: -131.938448
where:
bonds (distance) C4'-P energy: -18.042
bonds (distance) P-C4' energy: -35.683
flat angles C4'-P-C4' energy: -28.871
flat angles P-C4'-P energy: -21.910
tors. eta vs tors. theta energy: -27.433
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -551.897892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.897892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.414310 (E_RNA)
where:
Base-Base interactions energy: -380.705
where: short stacking energy: -156.685
Base-Backbone interact. energy: -0.656
local terms energy: -171.053017
where:
bonds (distance) C4'-P energy: -30.908
bonds (distance) P-C4' energy: -35.377
flat angles C4'-P-C4' energy: -37.213
flat angles P-C4'-P energy: -21.090
tors. eta vs tors. theta energy: -46.466
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -543.053522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.053522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.337759 (E_RNA)
where:
Base-Base interactions energy: -374.618
where: short stacking energy: -153.831
Base-Backbone interact. energy: -1.504
local terms energy: -167.216175
where:
bonds (distance) C4'-P energy: -25.748
bonds (distance) P-C4' energy: -32.067
flat angles C4'-P-C4' energy: -35.926
flat angles P-C4'-P energy: -25.135
tors. eta vs tors. theta energy: -48.340
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: 356
Temperature: 1.000000
Total energy: -527.374284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.374284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.225072 (E_RNA)
where:
Base-Base interactions energy: -366.926
where: short stacking energy: -145.601
Base-Backbone interact. energy: -0.713
local terms energy: -160.586961
where:
bonds (distance) C4'-P energy: -29.569
bonds (distance) P-C4' energy: -30.517
flat angles C4'-P-C4' energy: -34.280
flat angles P-C4'-P energy: -20.901
tors. eta vs tors. theta energy: -45.320
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: 2
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -515.927801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.927801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.111076 (E_RNA)
where:
Base-Base interactions energy: -362.162
where: short stacking energy: -145.738
Base-Backbone interact. energy: 0.884
local terms energy: -154.833337
where:
bonds (distance) C4'-P energy: -28.499
bonds (distance) P-C4' energy: -32.768
flat angles C4'-P-C4' energy: -36.187
flat angles P-C4'-P energy: -15.616
tors. eta vs tors. theta energy: -41.762
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: 356
Temperature: 1.100000
Total energy: -502.530726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.530726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.434233 (E_RNA)
where:
Base-Base interactions energy: -358.859
where: short stacking energy: -142.818
Base-Backbone interact. energy: -0.525
local terms energy: -144.049984
where:
bonds (distance) C4'-P energy: -29.146
bonds (distance) P-C4' energy: -28.953
flat angles C4'-P-C4' energy: -31.033
flat angles P-C4'-P energy: -19.337
tors. eta vs tors. theta energy: -35.580
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: 6, replica: 4
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -473.553128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.553128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.549343 (E_RNA)
where:
Base-Base interactions energy: -319.789
where: short stacking energy: -131.794
Base-Backbone interact. energy: -0.064
local terms energy: -154.696866
where:
bonds (distance) C4'-P energy: -33.401
bonds (distance) P-C4' energy: -38.301
flat angles C4'-P-C4' energy: -31.599
flat angles P-C4'-P energy: -17.807
tors. eta vs tors. theta energy: -33.589
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: 7, replica: 1
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -486.271568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.271568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.570632 (E_RNA)
where:
Base-Base interactions energy: -356.393
where: short stacking energy: -131.810
Base-Backbone interact. energy: 0.797
local terms energy: -130.975204
where:
bonds (distance) C4'-P energy: -30.021
bonds (distance) P-C4' energy: -22.896
flat angles C4'-P-C4' energy: -26.453
flat angles P-C4'-P energy: -14.846
tors. eta vs tors. theta energy: -36.759
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: 8, replica: 5
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -465.630387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.630387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.606757 (E_RNA)
where:
Base-Base interactions energy: -317.138
where: short stacking energy: -125.415
Base-Backbone interact. energy: -1.474
local terms energy: -147.995215
where:
bonds (distance) C4'-P energy: -29.679
bonds (distance) P-C4' energy: -35.551
flat angles C4'-P-C4' energy: -29.644
flat angles P-C4'-P energy: -22.026
tors. eta vs tors. theta energy: -31.096
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -414.482186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.482186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.153651 (E_RNA)
where:
Base-Base interactions energy: -278.811
where: short stacking energy: -106.909
Base-Backbone interact. energy: -3.152
local terms energy: -133.190613
where:
bonds (distance) C4'-P energy: -31.588
bonds (distance) P-C4' energy: -33.192
flat angles C4'-P-C4' energy: -28.494
flat angles P-C4'-P energy: -18.147
tors. eta vs tors. theta energy: -21.770
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: 10, replica: 8
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -449.939482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.939482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.840514 (E_RNA)
where:
Base-Base interactions energy: -310.557
where: short stacking energy: -125.627
Base-Backbone interact. energy: -1.346
local terms energy: -138.937125
where:
bonds (distance) C4'-P energy: -25.735
bonds (distance) P-C4' energy: -27.983
flat angles C4'-P-C4' energy: -32.143
flat angles P-C4'-P energy: -16.028
tors. eta vs tors. theta energy: -37.048
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -556.086095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.086095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.271808 (E_RNA)
where:
Base-Base interactions energy: -386.839
where: short stacking energy: -166.743
Base-Backbone interact. energy: -0.747
local terms energy: -168.686060
where:
bonds (distance) C4'-P energy: -32.046
bonds (distance) P-C4' energy: -34.423
flat angles C4'-P-C4' energy: -34.647
flat angles P-C4'-P energy: -22.128
tors. eta vs tors. theta energy: -45.442
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -534.384272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.384272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.946897 (E_RNA)
where:
Base-Base interactions energy: -366.527
where: short stacking energy: -151.591
Base-Backbone interact. energy: 0.230
local terms energy: -168.650334
where:
bonds (distance) C4'-P energy: -29.386
bonds (distance) P-C4' energy: -37.958
flat angles C4'-P-C4' energy: -39.882
flat angles P-C4'-P energy: -23.118
tors. eta vs tors. theta energy: -38.306
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: 7
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -533.484306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.484306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.854688 (E_RNA)
where:
Base-Base interactions energy: -371.466
where: short stacking energy: -162.271
Base-Backbone interact. energy: -1.480
local terms energy: -160.908799
where:
bonds (distance) C4'-P energy: -28.005
bonds (distance) P-C4' energy: -33.081
flat angles C4'-P-C4' energy: -36.235
flat angles P-C4'-P energy: -16.406
tors. eta vs tors. theta energy: -47.183
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: 9
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -494.049169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.049169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.355771 (E_RNA)
where:
Base-Base interactions energy: -339.893
where: short stacking energy: -131.566
Base-Backbone interact. energy: -1.023
local terms energy: -153.439312
where:
bonds (distance) C4'-P energy: -29.969
bonds (distance) P-C4' energy: -32.171
flat angles C4'-P-C4' energy: -29.725
flat angles P-C4'-P energy: -23.395
tors. eta vs tors. theta energy: -38.179
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: 2
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -489.387959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.387959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.722418 (E_RNA)
where:
Base-Base interactions energy: -330.715
where: short stacking energy: -139.444
Base-Backbone interact. energy: 1.155
local terms energy: -160.161819
where:
bonds (distance) C4'-P energy: -29.706
bonds (distance) P-C4' energy: -31.057
flat angles C4'-P-C4' energy: -31.474
flat angles P-C4'-P energy: -27.031
tors. eta vs tors. theta energy: -40.893
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -490.060809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.060809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.061391 (E_RNA)
where:
Base-Base interactions energy: -340.068
where: short stacking energy: -140.508
Base-Backbone interact. energy: 4.533
local terms energy: -155.526402
where:
bonds (distance) C4'-P energy: -30.510
bonds (distance) P-C4' energy: -32.377
flat angles C4'-P-C4' energy: -33.901
flat angles P-C4'-P energy: -21.219
tors. eta vs tors. theta energy: -37.519
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: 7, replica: 1
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -477.021993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.021993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.436321 (E_RNA)
where:
Base-Base interactions energy: -332.033
where: short stacking energy: -132.730
Base-Backbone interact. energy: -0.683
local terms energy: -144.720104
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -32.667
flat angles C4'-P-C4' energy: -33.071
flat angles P-C4'-P energy: -19.055
tors. eta vs tors. theta energy: -34.429
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -456.817269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.817269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.624900 (E_RNA)
where:
Base-Base interactions energy: -321.082
where: short stacking energy: -114.331
Base-Backbone interact. energy: -2.457
local terms energy: -134.086115
where:
bonds (distance) C4'-P energy: -20.461
bonds (distance) P-C4' energy: -25.470
flat angles C4'-P-C4' energy: -37.558
flat angles P-C4'-P energy: -18.248
tors. eta vs tors. theta energy: -32.349
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: 6
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -425.433552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.433552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.172383 (E_RNA)
where:
Base-Base interactions energy: -290.417
where: short stacking energy: -121.495
Base-Backbone interact. energy: -0.224
local terms energy: -135.532179
where:
bonds (distance) C4'-P energy: -35.507
bonds (distance) P-C4' energy: -26.051
flat angles C4'-P-C4' energy: -26.784
flat angles P-C4'-P energy: -19.706
tors. eta vs tors. theta energy: -27.486
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: 10, replica: 8
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -424.526908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.526908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.553990 (E_RNA)
where:
Base-Base interactions energy: -285.492
where: short stacking energy: -111.891
Base-Backbone interact. energy: -0.437
local terms energy: -139.625523
where:
bonds (distance) C4'-P energy: -23.794
bonds (distance) P-C4' energy: -32.018
flat angles C4'-P-C4' energy: -34.910
flat angles P-C4'-P energy: -20.036
tors. eta vs tors. theta energy: -28.868
Dist. restrs. and SS energy: 1.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -567.296889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.296889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.562783 (E_RNA)
where:
Base-Base interactions energy: -385.530
where: short stacking energy: -165.724
Base-Backbone interact. energy: -0.331
local terms energy: -181.702267
where:
bonds (distance) C4'-P energy: -32.906
bonds (distance) P-C4' energy: -35.114
flat angles C4'-P-C4' energy: -37.963
flat angles P-C4'-P energy: -29.762
tors. eta vs tors. theta energy: -45.958
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: 10
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -556.750681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.750681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.768524 (E_RNA)
where:
Base-Base interactions energy: -390.107
where: short stacking energy: -156.157
Base-Backbone interact. energy: -0.836
local terms energy: -166.825032
where:
bonds (distance) C4'-P energy: -33.623
bonds (distance) P-C4' energy: -35.942
flat angles C4'-P-C4' energy: -32.106
flat angles P-C4'-P energy: -20.894
tors. eta vs tors. theta energy: -44.260
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: 3, replica: 7
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -531.327515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.327515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.807673 (E_RNA)
where:
Base-Base interactions energy: -361.455
where: short stacking energy: -149.478
Base-Backbone interact. energy: 1.954
local terms energy: -172.306977
where:
bonds (distance) C4'-P energy: -33.569
bonds (distance) P-C4' energy: -34.525
flat angles C4'-P-C4' energy: -34.374
flat angles P-C4'-P energy: -23.974
tors. eta vs tors. theta energy: -45.865
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: 4, replica: 9
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -512.094228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.094228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.413116 (E_RNA)
where:
Base-Base interactions energy: -337.279
where: short stacking energy: -132.476
Base-Backbone interact. energy: -0.331
local terms energy: -174.803526
where:
bonds (distance) C4'-P energy: -40.086
bonds (distance) P-C4' energy: -35.058
flat angles C4'-P-C4' energy: -37.174
flat angles P-C4'-P energy: -26.492
tors. eta vs tors. theta energy: -35.994
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -503.288988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.288988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.885376 (E_RNA)
where:
Base-Base interactions energy: -359.253
where: short stacking energy: -147.694
Base-Backbone interact. energy: -0.542
local terms energy: -144.090258
where:
bonds (distance) C4'-P energy: -23.889
bonds (distance) P-C4' energy: -30.339
flat angles C4'-P-C4' energy: -33.248
flat angles P-C4'-P energy: -17.725
tors. eta vs tors. theta energy: -38.889
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -470.190144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.190144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.560662 (E_RNA)
where:
Base-Base interactions energy: -335.279
where: short stacking energy: -134.175
Base-Backbone interact. energy: -0.485
local terms energy: -134.796126
where:
bonds (distance) C4'-P energy: -24.593
bonds (distance) P-C4' energy: -30.399
flat angles C4'-P-C4' energy: -31.254
flat angles P-C4'-P energy: -14.020
tors. eta vs tors. theta energy: -34.531
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: 7, replica: 1
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -461.186697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.186697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.275739 (E_RNA)
where:
Base-Base interactions energy: -322.127
where: short stacking energy: -114.587
Base-Backbone interact. energy: 0.017
local terms energy: -139.165735
where:
bonds (distance) C4'-P energy: -33.765
bonds (distance) P-C4' energy: -29.110
flat angles C4'-P-C4' energy: -25.091
flat angles P-C4'-P energy: -21.458
tors. eta vs tors. theta energy: -29.741
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: 8, replica: 5
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -459.635967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.635967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.062865 (E_RNA)
where:
Base-Base interactions energy: -322.709
where: short stacking energy: -120.188
Base-Backbone interact. energy: -0.545
local terms energy: -136.808713
where:
bonds (distance) C4'-P energy: -28.088
bonds (distance) P-C4' energy: -27.497
flat angles C4'-P-C4' energy: -25.839
flat angles P-C4'-P energy: -14.859
tors. eta vs tors. theta energy: -40.525
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: 9, replica: 8
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -446.838792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.838792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.082547 (E_RNA)
where:
Base-Base interactions energy: -308.741
where: short stacking energy: -118.456
Base-Backbone interact. energy: -0.858
local terms energy: -138.483323
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -25.583
flat angles C4'-P-C4' energy: -32.207
flat angles P-C4'-P energy: -17.323
tors. eta vs tors. theta energy: -36.804
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -424.866681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.866681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.333749 (E_RNA)
where:
Base-Base interactions energy: -285.312
where: short stacking energy: -101.210
Base-Backbone interact. energy: -0.423
local terms energy: -140.598315
where:
bonds (distance) C4'-P energy: -27.061
bonds (distance) P-C4' energy: -30.990
flat angles C4'-P-C4' energy: -34.364
flat angles P-C4'-P energy: -17.138
tors. eta vs tors. theta energy: -31.046
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: 1, replica: 3
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -571.529867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.529867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.087975 (E_RNA)
where:
Base-Base interactions energy: -394.643
where: short stacking energy: -160.817
Base-Backbone interact. energy: -1.804
local terms energy: -175.640831
where:
bonds (distance) C4'-P energy: -35.102
bonds (distance) P-C4' energy: -30.234
flat angles C4'-P-C4' energy: -41.220
flat angles P-C4'-P energy: -22.061
tors. eta vs tors. theta energy: -47.024
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -559.757487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.757487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.601682 (E_RNA)
where:
Base-Base interactions energy: -386.904
where: short stacking energy: -160.620
Base-Backbone interact. energy: -1.827
local terms energy: -171.870753
where:
bonds (distance) C4'-P energy: -34.074
bonds (distance) P-C4' energy: -37.040
flat angles C4'-P-C4' energy: -32.951
flat angles P-C4'-P energy: -22.369
tors. eta vs tors. theta energy: -45.437
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -532.610508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.610508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.103514 (E_RNA)
where:
Base-Base interactions energy: -375.000
where: short stacking energy: -153.018
Base-Backbone interact. energy: -0.379
local terms energy: -157.724457
where:
bonds (distance) C4'-P energy: -28.278
bonds (distance) P-C4' energy: -29.899
flat angles C4'-P-C4' energy: -38.407
flat angles P-C4'-P energy: -16.807
tors. eta vs tors. theta energy: -44.334
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: 4, replica: 4
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -505.258882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.258882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.664624 (E_RNA)
where:
Base-Base interactions energy: -349.356
where: short stacking energy: -133.233
Base-Backbone interact. energy: -0.523
local terms energy: -155.786371
where:
bonds (distance) C4'-P energy: -33.634
bonds (distance) P-C4' energy: -36.349
flat angles C4'-P-C4' energy: -25.678
flat angles P-C4'-P energy: -19.116
tors. eta vs tors. theta energy: -41.008
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: 5, replica: 9
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -489.326924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.326924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.020334 (E_RNA)
where:
Base-Base interactions energy: -334.886
where: short stacking energy: -137.394
Base-Backbone interact. energy: 0.283
local terms energy: -155.417625
where:
bonds (distance) C4'-P energy: -31.291
bonds (distance) P-C4' energy: -28.270
flat angles C4'-P-C4' energy: -31.891
flat angles P-C4'-P energy: -28.116
tors. eta vs tors. theta energy: -35.850
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -476.800686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.800686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.425002 (E_RNA)
where:
Base-Base interactions energy: -332.997
where: short stacking energy: -121.162
Base-Backbone interact. energy: 1.220
local terms energy: -145.648021
where:
bonds (distance) C4'-P energy: -26.656
bonds (distance) P-C4' energy: -35.094
flat angles C4'-P-C4' energy: -35.227
flat angles P-C4'-P energy: -15.339
tors. eta vs tors. theta energy: -33.332
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: 7, replica: 1
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -482.077942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.077942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.374490 (E_RNA)
where:
Base-Base interactions energy: -335.140
where: short stacking energy: -139.466
Base-Backbone interact. energy: 1.164
local terms energy: -148.399195
where:
bonds (distance) C4'-P energy: -30.616
bonds (distance) P-C4' energy: -29.931
flat angles C4'-P-C4' energy: -29.464
flat angles P-C4'-P energy: -21.454
tors. eta vs tors. theta energy: -36.934
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: 8
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -469.333941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.333941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.899156 (E_RNA)
where:
Base-Base interactions energy: -331.048
where: short stacking energy: -125.652
Base-Backbone interact. energy: -0.219
local terms energy: -138.631295
where:
bonds (distance) C4'-P energy: -26.282
bonds (distance) P-C4' energy: -33.551
flat angles C4'-P-C4' energy: -28.881
flat angles P-C4'-P energy: -17.905
tors. eta vs tors. theta energy: -32.012
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -453.332830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.332830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.270371 (E_RNA)
where:
Base-Base interactions energy: -321.759
where: short stacking energy: -132.231
Base-Backbone interact. energy: -0.901
local terms energy: -131.610225
where:
bonds (distance) C4'-P energy: -26.804
bonds (distance) P-C4' energy: -23.775
flat angles C4'-P-C4' energy: -28.037
flat angles P-C4'-P energy: -15.742
tors. eta vs tors. theta energy: -37.252
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: 10, replica: 6
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -417.372937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.372937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.233683 (E_RNA)
where:
Base-Base interactions energy: -289.407
where: short stacking energy: -108.646
Base-Backbone interact. energy: -0.971
local terms energy: -129.856138
where:
bonds (distance) C4'-P energy: -18.897
bonds (distance) P-C4' energy: -31.852
flat angles C4'-P-C4' energy: -32.185
flat angles P-C4'-P energy: -21.404
tors. eta vs tors. theta energy: -25.517
Dist. restrs. and SS energy: 2.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -555.816152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.816152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.254623 (E_RNA)
where:
Base-Base interactions energy: -387.177
where: short stacking energy: -148.776
Base-Backbone interact. energy: 0.069
local terms energy: -169.146558
where:
bonds (distance) C4'-P energy: -35.104
bonds (distance) P-C4' energy: -35.937
flat angles C4'-P-C4' energy: -36.897
flat angles P-C4'-P energy: -17.284
tors. eta vs tors. theta energy: -43.924
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: 2, replica: 10
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -557.479953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.479953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.810334 (E_RNA)
where:
Base-Base interactions energy: -391.951
where: short stacking energy: -159.946
Base-Backbone interact. energy: 5.475
local terms energy: -171.335011
where:
bonds (distance) C4'-P energy: -27.735
bonds (distance) P-C4' energy: -38.695
flat angles C4'-P-C4' energy: -35.805
flat angles P-C4'-P energy: -24.225
tors. eta vs tors. theta energy: -44.875
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: 3, replica: 7
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -529.464077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.464077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.116630 (E_RNA)
where:
Base-Base interactions energy: -367.158
where: short stacking energy: -144.239
Base-Backbone interact. energy: 0.178
local terms energy: -163.137148
where:
bonds (distance) C4'-P energy: -22.743
bonds (distance) P-C4' energy: -34.445
flat angles C4'-P-C4' energy: -34.607
flat angles P-C4'-P energy: -27.093
tors. eta vs tors. theta energy: -44.249
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: 4, replica: 4
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -502.333219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.333219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.438310 (E_RNA)
where:
Base-Base interactions energy: -342.317
where: short stacking energy: -128.786
Base-Backbone interact. energy: -1.500
local terms energy: -158.621288
where:
bonds (distance) C4'-P energy: -26.846
bonds (distance) P-C4' energy: -33.067
flat angles C4'-P-C4' energy: -37.070
flat angles P-C4'-P energy: -22.133
tors. eta vs tors. theta energy: -39.506
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -492.901380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.901380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.511318 (E_RNA)
where:
Base-Base interactions energy: -337.827
where: short stacking energy: -130.658
Base-Backbone interact. energy: -0.382
local terms energy: -155.302233
where:
bonds (distance) C4'-P energy: -33.914
bonds (distance) P-C4' energy: -33.280
flat angles C4'-P-C4' energy: -35.524
flat angles P-C4'-P energy: -17.631
tors. eta vs tors. theta energy: -34.954
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: 9
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -478.812622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.812622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.877684 (E_RNA)
where:
Base-Base interactions energy: -335.738
where: short stacking energy: -138.396
Base-Backbone interact. energy: -0.973
local terms energy: -143.166322
where:
bonds (distance) C4'-P energy: -31.648
bonds (distance) P-C4' energy: -25.536
flat angles C4'-P-C4' energy: -34.642
flat angles P-C4'-P energy: -15.674
tors. eta vs tors. theta energy: -35.667
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: 1
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -469.084670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.084670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.005898 (E_RNA)
where:
Base-Base interactions energy: -334.236
where: short stacking energy: -128.283
Base-Backbone interact. energy: -0.505
local terms energy: -135.264438
where:
bonds (distance) C4'-P energy: -23.784
bonds (distance) P-C4' energy: -30.898
flat angles C4'-P-C4' energy: -28.485
flat angles P-C4'-P energy: -15.966
tors. eta vs tors. theta energy: -36.131
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -473.578130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.578130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.869544 (E_RNA)
where:
Base-Base interactions energy: -329.338
where: short stacking energy: -131.109
Base-Backbone interact. energy: -0.499
local terms energy: -145.032037
where:
bonds (distance) C4'-P energy: -30.647
bonds (distance) P-C4' energy: -27.712
flat angles C4'-P-C4' energy: -28.495
flat angles P-C4'-P energy: -21.621
tors. eta vs tors. theta energy: -36.557
Dist. restrs. and SS energy: 1.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -412.410411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.410411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.188190 (E_RNA)
where:
Base-Base interactions energy: -267.231
where: short stacking energy: -106.845
Base-Backbone interact. energy: -0.432
local terms energy: -147.525202
where:
bonds (distance) C4'-P energy: -31.670
bonds (distance) P-C4' energy: -32.159
flat angles C4'-P-C4' energy: -29.376
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -30.904
Dist. restrs. and SS energy: 2.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -447.080266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.080266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.054362 (E_RNA)
where:
Base-Base interactions energy: -323.045
where: short stacking energy: -115.299
Base-Backbone interact. energy: -0.963
local terms energy: -124.045878
where:
bonds (distance) C4'-P energy: -17.227
bonds (distance) P-C4' energy: -27.569
flat angles C4'-P-C4' energy: -29.796
flat angles P-C4'-P energy: -16.530
tors. eta vs tors. theta energy: -32.924
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: 3
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -572.828080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.828080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.943540 (E_RNA)
where:
Base-Base interactions energy: -395.450
where: short stacking energy: -154.380
Base-Backbone interact. energy: 0.409
local terms energy: -177.902098
where:
bonds (distance) C4'-P energy: -34.849
bonds (distance) P-C4' energy: -36.993
flat angles C4'-P-C4' energy: -39.473
flat angles P-C4'-P energy: -20.028
tors. eta vs tors. theta energy: -46.559
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: 10
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -544.344443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.344443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.979212 (E_RNA)
where:
Base-Base interactions energy: -368.449
where: short stacking energy: -153.733
Base-Backbone interact. energy: -0.250
local terms energy: -176.279523
where:
bonds (distance) C4'-P energy: -33.104
bonds (distance) P-C4' energy: -36.849
flat angles C4'-P-C4' energy: -37.148
flat angles P-C4'-P energy: -20.264
tors. eta vs tors. theta energy: -48.914
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: 7
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -535.896119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.896119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.371494 (E_RNA)
where:
Base-Base interactions energy: -375.324
where: short stacking energy: -143.018
Base-Backbone interact. energy: -0.460
local terms energy: -160.586759
where:
bonds (distance) C4'-P energy: -33.943
bonds (distance) P-C4' energy: -35.006
flat angles C4'-P-C4' energy: -36.163
flat angles P-C4'-P energy: -17.240
tors. eta vs tors. theta energy: -38.235
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -503.119690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.119690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.804074 (E_RNA)
where:
Base-Base interactions energy: -348.028
where: short stacking energy: -143.857
Base-Backbone interact. energy: -0.444
local terms energy: -155.332768
where:
bonds (distance) C4'-P energy: -30.127
bonds (distance) P-C4' energy: -30.053
flat angles C4'-P-C4' energy: -35.316
flat angles P-C4'-P energy: -21.557
tors. eta vs tors. theta energy: -38.280
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: 4
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -514.520759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.520759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.983728 (E_RNA)
where:
Base-Base interactions energy: -356.197
where: short stacking energy: -144.679
Base-Backbone interact. energy: -1.423
local terms energy: -157.362828
where:
bonds (distance) C4'-P energy: -27.732
bonds (distance) P-C4' energy: -20.998
flat angles C4'-P-C4' energy: -38.913
flat angles P-C4'-P energy: -25.596
tors. eta vs tors. theta energy: -44.124
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: 6, replica: 1
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -496.996975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.996975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.696106 (E_RNA)
where:
Base-Base interactions energy: -347.922
where: short stacking energy: -135.902
Base-Backbone interact. energy: -1.318
local terms energy: -148.455644
where:
bonds (distance) C4'-P energy: -26.622
bonds (distance) P-C4' energy: -30.231
flat angles C4'-P-C4' energy: -34.688
flat angles P-C4'-P energy: -16.550
tors. eta vs tors. theta energy: -40.365
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -447.238847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.238847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.733059 (E_RNA)
where:
Base-Base interactions energy: -303.672
where: short stacking energy: -122.947
Base-Backbone interact. energy: 0.287
local terms energy: -144.347806
where:
bonds (distance) C4'-P energy: -25.013
bonds (distance) P-C4' energy: -28.671
flat angles C4'-P-C4' energy: -30.286
flat angles P-C4'-P energy: -23.474
tors. eta vs tors. theta energy: -36.904
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -433.617962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.617962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.087594 (E_RNA)
where:
Base-Base interactions energy: -302.633
where: short stacking energy: -118.783
Base-Backbone interact. energy: -0.660
local terms energy: -130.793822
where:
bonds (distance) C4'-P energy: -23.797
bonds (distance) P-C4' energy: -26.563
flat angles C4'-P-C4' energy: -35.420
flat angles P-C4'-P energy: -19.800
tors. eta vs tors. theta energy: -25.214
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: 9, replica: 8
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -438.456597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.456597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.372470 (E_RNA)
where:
Base-Base interactions energy: -301.413
where: short stacking energy: -120.739
Base-Backbone interact. energy: -0.444
local terms energy: -139.515632
where:
bonds (distance) C4'-P energy: -30.483
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -32.417
flat angles P-C4'-P energy: -19.250
tors. eta vs tors. theta energy: -28.358
Dist. restrs. and SS energy: 2.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -422.019132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.019132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.486957 (E_RNA)
where:
Base-Base interactions energy: -294.612
where: short stacking energy: -116.874
Base-Backbone interact. energy: -1.472
local terms energy: -126.403202
where:
bonds (distance) C4'-P energy: -35.740
bonds (distance) P-C4' energy: -31.242
flat angles C4'-P-C4' energy: -21.674
flat angles P-C4'-P energy: -11.698
tors. eta vs tors. theta energy: -26.048
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: 3
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -565.971535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.971535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.413703 (E_RNA)
where:
Base-Base interactions energy: -383.550
where: short stacking energy: -154.624
Base-Backbone interact. energy: 0.265
local terms energy: -183.128838
where:
bonds (distance) C4'-P energy: -39.377
bonds (distance) P-C4' energy: -34.031
flat angles C4'-P-C4' energy: -40.486
flat angles P-C4'-P energy: -23.181
tors. eta vs tors. theta energy: -46.054
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: 10
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -555.412325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.412325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.464013 (E_RNA)
where:
Base-Base interactions energy: -373.202
where: short stacking energy: -149.968
Base-Backbone interact. energy: -1.484
local terms energy: -181.778697
where:
bonds (distance) C4'-P energy: -39.484
bonds (distance) P-C4' energy: -35.896
flat angles C4'-P-C4' energy: -41.507
flat angles P-C4'-P energy: -22.094
tors. eta vs tors. theta energy: -42.796
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -534.429881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.429881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.319555 (E_RNA)
where:
Base-Base interactions energy: -369.152
where: short stacking energy: -137.470
Base-Backbone interact. energy: 0.315
local terms energy: -166.483188
where:
bonds (distance) C4'-P energy: -29.951
bonds (distance) P-C4' energy: -33.854
flat angles C4'-P-C4' energy: -38.416
flat angles P-C4'-P energy: -23.207
tors. eta vs tors. theta energy: -41.055
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: 4, replica: 2
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -522.355001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.355001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.084770 (E_RNA)
where:
Base-Base interactions energy: -363.776
where: short stacking energy: -142.362
Base-Backbone interact. energy: 0.850
local terms energy: -160.158558
where:
bonds (distance) C4'-P energy: -30.730
bonds (distance) P-C4' energy: -32.010
flat angles C4'-P-C4' energy: -35.868
flat angles P-C4'-P energy: -23.948
tors. eta vs tors. theta energy: -37.602
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: 1
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -522.626333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.626333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.699737 (E_RNA)
where:
Base-Base interactions energy: -365.634
where: short stacking energy: -152.134
Base-Backbone interact. energy: 0.802
local terms energy: -158.867402
where:
bonds (distance) C4'-P energy: -37.188
bonds (distance) P-C4' energy: -29.606
flat angles C4'-P-C4' energy: -37.270
flat angles P-C4'-P energy: -13.118
tors. eta vs tors. theta energy: -41.685
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: 6, replica: 4
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -492.591025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.591025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.073358 (E_RNA)
where:
Base-Base interactions energy: -337.205
where: short stacking energy: -132.885
Base-Backbone interact. energy: -0.561
local terms energy: -155.307425
where:
bonds (distance) C4'-P energy: -28.955
bonds (distance) P-C4' energy: -31.374
flat angles C4'-P-C4' energy: -25.455
flat angles P-C4'-P energy: -24.858
tors. eta vs tors. theta energy: -44.665
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -457.639425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.639425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.855975 (E_RNA)
where:
Base-Base interactions energy: -301.324
where: short stacking energy: -113.398
Base-Backbone interact. energy: -0.500
local terms energy: -156.032009
where:
bonds (distance) C4'-P energy: -37.032
bonds (distance) P-C4' energy: -26.486
flat angles C4'-P-C4' energy: -32.247
flat angles P-C4'-P energy: -24.739
tors. eta vs tors. theta energy: -35.529
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -464.542533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.542533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.182173 (E_RNA)
where:
Base-Base interactions energy: -326.610
where: short stacking energy: -126.803
Base-Backbone interact. energy: -0.037
local terms energy: -138.535115
where:
bonds (distance) C4'-P energy: -21.215
bonds (distance) P-C4' energy: -29.736
flat angles C4'-P-C4' energy: -35.900
flat angles P-C4'-P energy: -20.212
tors. eta vs tors. theta energy: -31.473
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -461.408713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.408713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.799534 (E_RNA)
where:
Base-Base interactions energy: -313.814
where: short stacking energy: -128.680
Base-Backbone interact. energy: -1.413
local terms energy: -148.571850
where:
bonds (distance) C4'-P energy: -31.198
bonds (distance) P-C4' energy: -30.092
flat angles C4'-P-C4' energy: -31.173
flat angles P-C4'-P energy: -15.084
tors. eta vs tors. theta energy: -41.024
Dist. restrs. and SS energy: 2.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -448.025541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.025541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.325837 (E_RNA)
where:
Base-Base interactions energy: -309.149
where: short stacking energy: -132.278
Base-Backbone interact. energy: -0.445
local terms energy: -139.731238
where:
bonds (distance) C4'-P energy: -25.962
bonds (distance) P-C4' energy: -23.460
flat angles C4'-P-C4' energy: -32.514
flat angles P-C4'-P energy: -22.757
tors. eta vs tors. theta energy: -35.038
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -569.951851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.951851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.391756 (E_RNA)
where:
Base-Base interactions energy: -397.540
where: short stacking energy: -159.982
Base-Backbone interact. energy: -1.499
local terms energy: -171.353707
where:
bonds (distance) C4'-P energy: -27.192
bonds (distance) P-C4' energy: -33.055
flat angles C4'-P-C4' energy: -36.883
flat angles P-C4'-P energy: -27.480
tors. eta vs tors. theta energy: -46.744
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -547.668870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.668870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.846770 (E_RNA)
where:
Base-Base interactions energy: -375.198
where: short stacking energy: -147.787
Base-Backbone interact. energy: 0.216
local terms energy: -172.865107
where:
bonds (distance) C4'-P energy: -29.284
bonds (distance) P-C4' energy: -34.058
flat angles C4'-P-C4' energy: -41.439
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -45.182
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: 10
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -549.401675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.401675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.021909 (E_RNA)
where:
Base-Base interactions energy: -378.546
where: short stacking energy: -156.115
Base-Backbone interact. energy: -0.145
local terms energy: -171.330834
where:
bonds (distance) C4'-P energy: -35.436
bonds (distance) P-C4' energy: -27.713
flat angles C4'-P-C4' energy: -38.574
flat angles P-C4'-P energy: -25.410
tors. eta vs tors. theta energy: -44.197
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: 2
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -500.442352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.442352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.794622 (E_RNA)
where:
Base-Base interactions energy: -340.451
where: short stacking energy: -133.587
Base-Backbone interact. energy: -1.384
local terms energy: -158.959738
where:
bonds (distance) C4'-P energy: -31.027
bonds (distance) P-C4' energy: -35.867
flat angles C4'-P-C4' energy: -33.895
flat angles P-C4'-P energy: -23.671
tors. eta vs tors. theta energy: -34.499
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -509.530872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.530872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.219428 (E_RNA)
where:
Base-Base interactions energy: -356.963
where: short stacking energy: -138.758
Base-Backbone interact. energy: -0.567
local terms energy: -152.688791
where:
bonds (distance) C4'-P energy: -29.830
bonds (distance) P-C4' energy: -30.772
flat angles C4'-P-C4' energy: -34.877
flat angles P-C4'-P energy: -16.643
tors. eta vs tors. theta energy: -40.567
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -462.242906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.242906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.558157 (E_RNA)
where:
Base-Base interactions energy: -316.604
where: short stacking energy: -126.997
Base-Backbone interact. energy: -0.864
local terms energy: -145.090113
where:
bonds (distance) C4'-P energy: -26.532
bonds (distance) P-C4' energy: -26.466
flat angles C4'-P-C4' energy: -34.051
flat angles P-C4'-P energy: -25.121
tors. eta vs tors. theta energy: -32.920
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: 363
Temperature: 1.200000
Total energy: -485.716385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.716385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.672408 (E_RNA)
where:
Base-Base interactions energy: -332.420
where: short stacking energy: -129.512
Base-Backbone interact. energy: -0.451
local terms energy: -153.801576
where:
bonds (distance) C4'-P energy: -31.208
bonds (distance) P-C4' energy: -23.589
flat angles C4'-P-C4' energy: -28.909
flat angles P-C4'-P energy: -29.055
tors. eta vs tors. theta energy: -41.040
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -467.452258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.452258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.064156 (E_RNA)
where:
Base-Base interactions energy: -335.821
where: short stacking energy: -131.377
Base-Backbone interact. energy: -0.823
local terms energy: -131.419445
where:
bonds (distance) C4'-P energy: -25.593
bonds (distance) P-C4' energy: -17.896
flat angles C4'-P-C4' energy: -28.263
flat angles P-C4'-P energy: -24.277
tors. eta vs tors. theta energy: -35.390
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -447.638487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.638487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.096960 (E_RNA)
where:
Base-Base interactions energy: -313.835
where: short stacking energy: -116.433
Base-Backbone interact. energy: -0.110
local terms energy: -134.151850
where:
bonds (distance) C4'-P energy: -20.105
bonds (distance) P-C4' energy: -31.298
flat angles C4'-P-C4' energy: -29.832
flat angles P-C4'-P energy: -18.316
tors. eta vs tors. theta energy: -34.601
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: 10, replica: 5
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -435.070367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.070367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.681883 (E_RNA)
where:
Base-Base interactions energy: -305.776
where: short stacking energy: -113.349
Base-Backbone interact. energy: -0.735
local terms energy: -129.170680
where:
bonds (distance) C4'-P energy: -30.082
bonds (distance) P-C4' energy: -25.406
flat angles C4'-P-C4' energy: -23.107
flat angles P-C4'-P energy: -20.817
tors. eta vs tors. theta energy: -29.757
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: 3
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -562.416489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.416489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.874048 (E_RNA)
where:
Base-Base interactions energy: -388.531
where: short stacking energy: -150.157
Base-Backbone interact. energy: -0.349
local terms energy: -173.993759
where:
bonds (distance) C4'-P energy: -32.043
bonds (distance) P-C4' energy: -33.176
flat angles C4'-P-C4' energy: -35.898
flat angles P-C4'-P energy: -26.411
tors. eta vs tors. theta energy: -46.465
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -547.127481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.127481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.322761 (E_RNA)
where:
Base-Base interactions energy: -371.540
where: short stacking energy: -154.446
Base-Backbone interact. energy: 2.219
local terms energy: -178.001863
where:
bonds (distance) C4'-P energy: -32.417
bonds (distance) P-C4' energy: -36.732
flat angles C4'-P-C4' energy: -35.563
flat angles P-C4'-P energy: -26.841
tors. eta vs tors. theta energy: -46.449
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: 3, replica: 10
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -536.900840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.900840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.638945 (E_RNA)
where:
Base-Base interactions energy: -369.824
where: short stacking energy: -149.648
Base-Backbone interact. energy: -1.075
local terms energy: -166.740537
where:
bonds (distance) C4'-P energy: -34.405
bonds (distance) P-C4' energy: -26.828
flat angles C4'-P-C4' energy: -39.279
flat angles P-C4'-P energy: -22.848
tors. eta vs tors. theta energy: -43.381
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: 4, replica: 2
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -500.385577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.385577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.976111 (E_RNA)
where:
Base-Base interactions energy: -351.836
where: short stacking energy: -128.304
Base-Backbone interact. energy: -1.122
local terms energy: -148.018558
where:
bonds (distance) C4'-P energy: -30.385
bonds (distance) P-C4' energy: -26.726
flat angles C4'-P-C4' energy: -29.296
flat angles P-C4'-P energy: -19.772
tors. eta vs tors. theta energy: -41.839
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -503.159633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.159633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.339938 (E_RNA)
where:
Base-Base interactions energy: -347.297
where: short stacking energy: -140.648
Base-Backbone interact. energy: -3.007
local terms energy: -153.035525
where:
bonds (distance) C4'-P energy: -29.996
bonds (distance) P-C4' energy: -28.582
flat angles C4'-P-C4' energy: -31.176
flat angles P-C4'-P energy: -18.936
tors. eta vs tors. theta energy: -44.345
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: 6
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -457.401325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.401325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.596179 (E_RNA)
where:
Base-Base interactions energy: -311.048
where: short stacking energy: -132.234
Base-Backbone interact. energy: 1.187
local terms energy: -147.735239
where:
bonds (distance) C4'-P energy: -30.832
bonds (distance) P-C4' energy: -29.804
flat angles C4'-P-C4' energy: -36.597
flat angles P-C4'-P energy: -17.203
tors. eta vs tors. theta energy: -33.300
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: 4
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -464.719638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.719638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.908291 (E_RNA)
where:
Base-Base interactions energy: -316.975
where: short stacking energy: -124.768
Base-Backbone interact. energy: -1.378
local terms energy: -148.554788
where:
bonds (distance) C4'-P energy: -25.240
bonds (distance) P-C4' energy: -33.378
flat angles C4'-P-C4' energy: -30.197
flat angles P-C4'-P energy: -21.921
tors. eta vs tors. theta energy: -37.819
Dist. restrs. and SS energy: 2.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -472.955167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.955167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.166628 (E_RNA)
where:
Base-Base interactions energy: -333.558
where: short stacking energy: -132.622
Base-Backbone interact. energy: -0.591
local terms energy: -140.017309
where:
bonds (distance) C4'-P energy: -28.136
bonds (distance) P-C4' energy: -28.856
flat angles C4'-P-C4' energy: -30.372
flat angles P-C4'-P energy: -18.855
tors. eta vs tors. theta energy: -33.797
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: 9, replica: 5
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -474.813407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.813407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.424745 (E_RNA)
where:
Base-Base interactions energy: -332.396
where: short stacking energy: -130.304
Base-Backbone interact. energy: -0.365
local terms energy: -142.664143
where:
bonds (distance) C4'-P energy: -27.367
bonds (distance) P-C4' energy: -29.583
flat angles C4'-P-C4' energy: -34.647
flat angles P-C4'-P energy: -14.269
tors. eta vs tors. theta energy: -36.798
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -422.217130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.217130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.126943 (E_RNA)
where:
Base-Base interactions energy: -296.532
where: short stacking energy: -103.329
Base-Backbone interact. energy: -0.849
local terms energy: -125.746272
where:
bonds (distance) C4'-P energy: -22.028
bonds (distance) P-C4' energy: -33.465
flat angles C4'-P-C4' energy: -25.626
flat angles P-C4'-P energy: -17.761
tors. eta vs tors. theta energy: -26.868
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -558.965118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.965118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.485942 (E_RNA)
where:
Base-Base interactions energy: -389.371
where: short stacking energy: -152.319
Base-Backbone interact. energy: -0.829
local terms energy: -169.285553
where:
bonds (distance) C4'-P energy: -32.198
bonds (distance) P-C4' energy: -32.827
flat angles C4'-P-C4' energy: -40.040
flat angles P-C4'-P energy: -21.918
tors. eta vs tors. theta energy: -42.302
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: 10
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -547.310437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.310437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.971038 (E_RNA)
where:
Base-Base interactions energy: -382.754
where: short stacking energy: -155.071
Base-Backbone interact. energy: -0.987
local terms energy: -164.229707
where:
bonds (distance) C4'-P energy: -30.870
bonds (distance) P-C4' energy: -32.095
flat angles C4'-P-C4' energy: -31.293
flat angles P-C4'-P energy: -25.285
tors. eta vs tors. theta energy: -44.687
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -525.231522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.231522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.630966 (E_RNA)
where:
Base-Base interactions energy: -358.107
where: short stacking energy: -145.648
Base-Backbone interact. energy: -0.420
local terms energy: -167.104236
where:
bonds (distance) C4'-P energy: -30.686
bonds (distance) P-C4' energy: -36.177
flat angles C4'-P-C4' energy: -29.854
flat angles P-C4'-P energy: -26.361
tors. eta vs tors. theta energy: -44.026
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: 1
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -502.835857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.835857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.075000 (E_RNA)
where:
Base-Base interactions energy: -350.261
where: short stacking energy: -139.749
Base-Backbone interact. energy: -0.894
local terms energy: -151.920546
where:
bonds (distance) C4'-P energy: -25.372
bonds (distance) P-C4' energy: -33.773
flat angles C4'-P-C4' energy: -31.640
flat angles P-C4'-P energy: -18.730
tors. eta vs tors. theta energy: -42.405
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: 5, replica: 2
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -493.669864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.669864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.819594 (E_RNA)
where:
Base-Base interactions energy: -343.347
where: short stacking energy: -137.641
Base-Backbone interact. energy: -0.661
local terms energy: -149.811288
where:
bonds (distance) C4'-P energy: -29.243
bonds (distance) P-C4' energy: -33.169
flat angles C4'-P-C4' energy: -23.724
flat angles P-C4'-P energy: -20.173
tors. eta vs tors. theta energy: -43.502
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: 6, replica: 6
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -482.518423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.518423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.976029 (E_RNA)
where:
Base-Base interactions energy: -335.537
where: short stacking energy: -130.190
Base-Backbone interact. energy: 1.445
local terms energy: -148.883104
where:
bonds (distance) C4'-P energy: -31.525
bonds (distance) P-C4' energy: -31.703
flat angles C4'-P-C4' energy: -36.328
flat angles P-C4'-P energy: -16.237
tors. eta vs tors. theta energy: -33.090
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: 7, replica: 4
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -469.614375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.614375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.430196 (E_RNA)
where:
Base-Base interactions energy: -346.826
where: short stacking energy: -124.282
Base-Backbone interact. energy: -1.006
local terms energy: -122.597617
where:
bonds (distance) C4'-P energy: -24.578
bonds (distance) P-C4' energy: -26.405
flat angles C4'-P-C4' energy: -26.245
flat angles P-C4'-P energy: -14.146
tors. eta vs tors. theta energy: -31.223
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: 8, replica: 8
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -477.219983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.219983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.793155 (E_RNA)
where:
Base-Base interactions energy: -333.689
where: short stacking energy: -122.807
Base-Backbone interact. energy: -1.094
local terms energy: -143.010207
where:
bonds (distance) C4'-P energy: -17.781
bonds (distance) P-C4' energy: -34.239
flat angles C4'-P-C4' energy: -35.246
flat angles P-C4'-P energy: -19.357
tors. eta vs tors. theta energy: -36.387
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: 5
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -462.958928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.958928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.565497 (E_RNA)
where:
Base-Base interactions energy: -331.093
where: short stacking energy: -126.956
Base-Backbone interact. energy: -2.117
local terms energy: -130.355106
where:
bonds (distance) C4'-P energy: -23.464
bonds (distance) P-C4' energy: -26.676
flat angles C4'-P-C4' energy: -27.417
flat angles P-C4'-P energy: -17.988
tors. eta vs tors. theta energy: -34.811
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -432.910370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.910370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.182185 (E_RNA)
where:
Base-Base interactions energy: -288.763
where: short stacking energy: -112.617
Base-Backbone interact. energy: -0.440
local terms energy: -143.979280
where:
bonds (distance) C4'-P energy: -27.915
bonds (distance) P-C4' energy: -31.300
flat angles C4'-P-C4' energy: -31.934
flat angles P-C4'-P energy: -22.363
tors. eta vs tors. theta energy: -30.468
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -553.284060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.284060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.784568 (E_RNA)
where:
Base-Base interactions energy: -373.988
where: short stacking energy: -151.503
Base-Backbone interact. energy: -0.838
local terms energy: -178.958775
where:
bonds (distance) C4'-P energy: -32.699
bonds (distance) P-C4' energy: -37.984
flat angles C4'-P-C4' energy: -35.670
flat angles P-C4'-P energy: -25.501
tors. eta vs tors. theta energy: -47.104
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -541.132923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.132923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.588225 (E_RNA)
where:
Base-Base interactions energy: -394.831
where: short stacking energy: -151.995
Base-Backbone interact. energy: -0.611
local terms energy: -146.146323
where:
bonds (distance) C4'-P energy: -26.063
bonds (distance) P-C4' energy: -24.608
flat angles C4'-P-C4' energy: -37.940
flat angles P-C4'-P energy: -15.274
tors. eta vs tors. theta energy: -42.261
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -521.734695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.734695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.286940 (E_RNA)
where:
Base-Base interactions energy: -361.748
where: short stacking energy: -150.877
Base-Backbone interact. energy: -1.208
local terms energy: -159.330896
where:
bonds (distance) C4'-P energy: -27.065
bonds (distance) P-C4' energy: -34.651
flat angles C4'-P-C4' energy: -29.154
flat angles P-C4'-P energy: -25.431
tors. eta vs tors. theta energy: -43.029
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -518.257052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.257052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.629526 (E_RNA)
where:
Base-Base interactions energy: -348.124
where: short stacking energy: -134.516
Base-Backbone interact. energy: -2.786
local terms energy: -167.719732
where:
bonds (distance) C4'-P energy: -31.823
bonds (distance) P-C4' energy: -34.662
flat angles C4'-P-C4' energy: -35.807
flat angles P-C4'-P energy: -22.701
tors. eta vs tors. theta energy: -42.727
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: 366
Temperature: 1.100000
Total energy: -494.714484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.714484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.398005 (E_RNA)
where:
Base-Base interactions energy: -333.587
where: short stacking energy: -131.950
Base-Backbone interact. energy: -1.512
local terms energy: -160.298627
where:
bonds (distance) C4'-P energy: -33.767
bonds (distance) P-C4' energy: -30.706
flat angles C4'-P-C4' energy: -38.918
flat angles P-C4'-P energy: -19.606
tors. eta vs tors. theta energy: -37.301
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -468.473033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.473033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.132514 (E_RNA)
where:
Base-Base interactions energy: -315.877
where: short stacking energy: -128.359
Base-Backbone interact. energy: -1.038
local terms energy: -152.217024
where:
bonds (distance) C4'-P energy: -35.894
bonds (distance) P-C4' energy: -33.961
flat angles C4'-P-C4' energy: -29.612
flat angles P-C4'-P energy: -19.993
tors. eta vs tors. theta energy: -32.757
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -476.002888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.002888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.363272 (E_RNA)
where:
Base-Base interactions energy: -336.083
where: short stacking energy: -146.155
Base-Backbone interact. energy: 1.496
local terms energy: -141.777095
where:
bonds (distance) C4'-P energy: -18.833
bonds (distance) P-C4' energy: -29.339
flat angles C4'-P-C4' energy: -31.776
flat angles P-C4'-P energy: -21.098
tors. eta vs tors. theta energy: -40.731
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: 4
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -457.351361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.351361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.560047 (E_RNA)
where:
Base-Base interactions energy: -327.931
where: short stacking energy: -130.239
Base-Backbone interact. energy: -0.821
local terms energy: -128.807953
where:
bonds (distance) C4'-P energy: -28.355
bonds (distance) P-C4' energy: -29.132
flat angles C4'-P-C4' energy: -27.752
flat angles P-C4'-P energy: -12.280
tors. eta vs tors. theta energy: -31.289
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: 5
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -467.570875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.570875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.955839 (E_RNA)
where:
Base-Base interactions energy: -329.863
where: short stacking energy: -130.684
Base-Backbone interact. energy: -0.552
local terms energy: -137.540709
where:
bonds (distance) C4'-P energy: -28.945
bonds (distance) P-C4' energy: -30.629
flat angles C4'-P-C4' energy: -28.273
flat angles P-C4'-P energy: -16.018
tors. eta vs tors. theta energy: -33.676
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: 9
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -406.101674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.101674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.323434 (E_RNA)
where:
Base-Base interactions energy: -291.413
where: short stacking energy: -115.828
Base-Backbone interact. energy: 0.431
local terms energy: -118.341392
where:
bonds (distance) C4'-P energy: -30.397
bonds (distance) P-C4' energy: -19.778
flat angles C4'-P-C4' energy: -29.996
flat angles P-C4'-P energy: -9.620
tors. eta vs tors. theta energy: -28.550
Dist. restrs. and SS energy: 3.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -547.935449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.935449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.521756 (E_RNA)
where:
Base-Base interactions energy: -373.660
where: short stacking energy: -153.226
Base-Backbone interact. energy: 0.265
local terms energy: -175.127391
where:
bonds (distance) C4'-P energy: -30.029
bonds (distance) P-C4' energy: -36.384
flat angles C4'-P-C4' energy: -35.985
flat angles P-C4'-P energy: -24.717
tors. eta vs tors. theta energy: -48.012
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -525.520357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.520357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.734900 (E_RNA)
where:
Base-Base interactions energy: -366.274
where: short stacking energy: -139.225
Base-Backbone interact. energy: -0.097
local terms energy: -159.364720
where:
bonds (distance) C4'-P energy: -32.821
bonds (distance) P-C4' energy: -34.175
flat angles C4'-P-C4' energy: -32.573
flat angles P-C4'-P energy: -18.798
tors. eta vs tors. theta energy: -40.998
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: 3
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -524.444070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.444070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.701373 (E_RNA)
where:
Base-Base interactions energy: -350.386
where: short stacking energy: -148.977
Base-Backbone interact. energy: -0.517
local terms energy: -173.798678
where:
bonds (distance) C4'-P energy: -33.301
bonds (distance) P-C4' energy: -36.546
flat angles C4'-P-C4' energy: -35.036
flat angles P-C4'-P energy: -24.254
tors. eta vs tors. theta energy: -44.661
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -497.923710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.923710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.349776 (E_RNA)
where:
Base-Base interactions energy: -337.334
where: short stacking energy: -128.561
Base-Backbone interact. energy: -0.627
local terms energy: -160.388703
where:
bonds (distance) C4'-P energy: -31.104
bonds (distance) P-C4' energy: -33.098
flat angles C4'-P-C4' energy: -36.789
flat angles P-C4'-P energy: -27.141
tors. eta vs tors. theta energy: -32.256
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: 7
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -505.131026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.131026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.401311 (E_RNA)
where:
Base-Base interactions energy: -355.090
where: short stacking energy: -131.137
Base-Backbone interact. energy: -1.766
local terms energy: -148.545575
where:
bonds (distance) C4'-P energy: -25.774
bonds (distance) P-C4' energy: -33.632
flat angles C4'-P-C4' energy: -33.367
flat angles P-C4'-P energy: -17.670
tors. eta vs tors. theta energy: -38.104
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -477.164936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.164936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.717708 (E_RNA)
where:
Base-Base interactions energy: -331.435
where: short stacking energy: -125.918
Base-Backbone interact. energy: -0.486
local terms energy: -145.796787
where:
bonds (distance) C4'-P energy: -26.792
bonds (distance) P-C4' energy: -30.330
flat angles C4'-P-C4' energy: -31.935
flat angles P-C4'-P energy: -19.146
tors. eta vs tors. theta energy: -37.593
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: 367
Temperature: 1.200000
Total energy: -484.018197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.018197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.663083 (E_RNA)
where:
Base-Base interactions energy: -340.882
where: short stacking energy: -139.200
Base-Backbone interact. energy: -0.514
local terms energy: -143.267500
where:
bonds (distance) C4'-P energy: -17.983
bonds (distance) P-C4' energy: -30.045
flat angles C4'-P-C4' energy: -32.401
flat angles P-C4'-P energy: -18.816
tors. eta vs tors. theta energy: -44.022
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -482.607870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.607870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.015217 (E_RNA)
where:
Base-Base interactions energy: -333.263
where: short stacking energy: -133.285
Base-Backbone interact. energy: -1.975
local terms energy: -147.777385
where:
bonds (distance) C4'-P energy: -33.833
bonds (distance) P-C4' energy: -28.044
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -21.272
tors. eta vs tors. theta energy: -34.346
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: 4
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -461.346264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.346264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.710269 (E_RNA)
where:
Base-Base interactions energy: -318.693
where: short stacking energy: -122.240
Base-Backbone interact. energy: 0.986
local terms energy: -144.003825
where:
bonds (distance) C4'-P energy: -26.282
bonds (distance) P-C4' energy: -34.987
flat angles C4'-P-C4' energy: -24.490
flat angles P-C4'-P energy: -24.657
tors. eta vs tors. theta energy: -33.587
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: 10, replica: 9
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -429.097888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.097888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.875839 (E_RNA)
where:
Base-Base interactions energy: -305.858
where: short stacking energy: -101.373
Base-Backbone interact. energy: -0.819
local terms energy: -123.198280
where:
bonds (distance) C4'-P energy: -23.142
bonds (distance) P-C4' energy: -28.992
flat angles C4'-P-C4' energy: -30.774
flat angles P-C4'-P energy: -10.581
tors. eta vs tors. theta energy: -29.709
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: 1, replica: 10
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -550.450038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.450038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.577540 (E_RNA)
where:
Base-Base interactions energy: -380.802
where: short stacking energy: -157.932
Base-Backbone interact. energy: -0.506
local terms energy: -169.269202
where:
bonds (distance) C4'-P energy: -31.157
bonds (distance) P-C4' energy: -26.514
flat angles C4'-P-C4' energy: -39.885
flat angles P-C4'-P energy: -28.693
tors. eta vs tors. theta energy: -43.020
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: 1
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -545.946431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.946431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.265852 (E_RNA)
where:
Base-Base interactions energy: -375.592
where: short stacking energy: -157.478
Base-Backbone interact. energy: -0.311
local terms energy: -170.363017
where:
bonds (distance) C4'-P energy: -34.006
bonds (distance) P-C4' energy: -32.657
flat angles C4'-P-C4' energy: -36.523
flat angles P-C4'-P energy: -28.585
tors. eta vs tors. theta energy: -38.592
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -533.327443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.327443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.002729 (E_RNA)
where:
Base-Base interactions energy: -373.038
where: short stacking energy: -148.269
Base-Backbone interact. energy: -0.635
local terms energy: -160.329965
where:
bonds (distance) C4'-P energy: -32.236
bonds (distance) P-C4' energy: -30.023
flat angles C4'-P-C4' energy: -35.255
flat angles P-C4'-P energy: -23.819
tors. eta vs tors. theta energy: -38.997
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: 2
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -505.311128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.311128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.559468 (E_RNA)
where:
Base-Base interactions energy: -346.605
where: short stacking energy: -135.028
Base-Backbone interact. energy: -0.169
local terms energy: -158.786044
where:
bonds (distance) C4'-P energy: -28.133
bonds (distance) P-C4' energy: -34.367
flat angles C4'-P-C4' energy: -35.706
flat angles P-C4'-P energy: -23.097
tors. eta vs tors. theta energy: -37.482
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: 6
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -497.409353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.409353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.598728 (E_RNA)
where:
Base-Base interactions energy: -344.821
where: short stacking energy: -124.876
Base-Backbone interact. energy: -0.659
local terms energy: -153.117961
where:
bonds (distance) C4'-P energy: -23.866
bonds (distance) P-C4' energy: -26.454
flat angles C4'-P-C4' energy: -40.146
flat angles P-C4'-P energy: -24.115
tors. eta vs tors. theta energy: -38.537
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: 6, replica: 7
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -492.363813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.363813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.356204 (E_RNA)
where:
Base-Base interactions energy: -340.464
where: short stacking energy: -148.682
Base-Backbone interact. energy: -0.925
local terms energy: -151.967091
where:
bonds (distance) C4'-P energy: -20.308
bonds (distance) P-C4' energy: -32.402
flat angles C4'-P-C4' energy: -37.037
flat angles P-C4'-P energy: -18.442
tors. eta vs tors. theta energy: -43.778
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -478.461672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.461672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.338526 (E_RNA)
where:
Base-Base interactions energy: -332.572
where: short stacking energy: -138.294
Base-Backbone interact. energy: 0.394
local terms energy: -147.160660
where:
bonds (distance) C4'-P energy: -27.176
bonds (distance) P-C4' energy: -30.749
flat angles C4'-P-C4' energy: -29.749
flat angles P-C4'-P energy: -13.793
tors. eta vs tors. theta energy: -45.693
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: 5
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -464.856545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.856545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.909693 (E_RNA)
where:
Base-Base interactions energy: -338.147
where: short stacking energy: -134.644
Base-Backbone interact. energy: -2.177
local terms energy: -125.585135
where:
bonds (distance) C4'-P energy: -25.326
bonds (distance) P-C4' energy: -19.133
flat angles C4'-P-C4' energy: -31.423
flat angles P-C4'-P energy: -12.611
tors. eta vs tors. theta energy: -37.092
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: 9
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -428.535449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.535449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.997337 (E_RNA)
where:
Base-Base interactions energy: -318.376
where: short stacking energy: -114.007
Base-Backbone interact. energy: 1.547
local terms energy: -112.168181
where:
bonds (distance) C4'-P energy: -26.834
bonds (distance) P-C4' energy: -21.741
flat angles C4'-P-C4' energy: -20.292
flat angles P-C4'-P energy: -15.779
tors. eta vs tors. theta energy: -27.522
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -441.049858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.049858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.541089 (E_RNA)
where:
Base-Base interactions energy: -308.712
where: short stacking energy: -117.875
Base-Backbone interact. energy: 0.305
local terms energy: -133.134061
where:
bonds (distance) C4'-P energy: -24.446
bonds (distance) P-C4' energy: -36.208
flat angles C4'-P-C4' energy: -21.745
flat angles P-C4'-P energy: -15.296
tors. eta vs tors. theta energy: -35.439
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -548.049959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.049959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.494954 (E_RNA)
where:
Base-Base interactions energy: -370.731
where: short stacking energy: -150.270
Base-Backbone interact. energy: -0.842
local terms energy: -176.921636
where:
bonds (distance) C4'-P energy: -33.815
bonds (distance) P-C4' energy: -34.848
flat angles C4'-P-C4' energy: -40.407
flat angles P-C4'-P energy: -25.181
tors. eta vs tors. theta energy: -42.670
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: 3
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -545.021728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.021728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.369397 (E_RNA)
where:
Base-Base interactions energy: -371.606
where: short stacking energy: -154.690
Base-Backbone interact. energy: -0.310
local terms energy: -173.452749
where:
bonds (distance) C4'-P energy: -36.077
bonds (distance) P-C4' energy: -32.157
flat angles C4'-P-C4' energy: -37.529
flat angles P-C4'-P energy: -22.255
tors. eta vs tors. theta energy: -45.435
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -528.476209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.476209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.826146 (E_RNA)
where:
Base-Base interactions energy: -362.941
where: short stacking energy: -149.823
Base-Backbone interact. energy: -0.363
local terms energy: -165.522123
where:
bonds (distance) C4'-P energy: -36.056
bonds (distance) P-C4' energy: -28.846
flat angles C4'-P-C4' energy: -37.552
flat angles P-C4'-P energy: -19.688
tors. eta vs tors. theta energy: -43.380
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: 4, replica: 6
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -522.028814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.028814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.431800 (E_RNA)
where:
Base-Base interactions energy: -362.576
where: short stacking energy: -150.925
Base-Backbone interact. energy: -2.103
local terms energy: -158.752202
where:
bonds (distance) C4'-P energy: -28.844
bonds (distance) P-C4' energy: -25.447
flat angles C4'-P-C4' energy: -37.512
flat angles P-C4'-P energy: -20.055
tors. eta vs tors. theta energy: -46.894
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -481.408472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.408472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.246985 (E_RNA)
where:
Base-Base interactions energy: -342.979
where: short stacking energy: -122.383
Base-Backbone interact. energy: -0.771
local terms energy: -138.497605
where:
bonds (distance) C4'-P energy: -29.375
bonds (distance) P-C4' energy: -30.578
flat angles C4'-P-C4' energy: -34.812
flat angles P-C4'-P energy: -17.054
tors. eta vs tors. theta energy: -26.679
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -486.526898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.526898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.662566 (E_RNA)
where:
Base-Base interactions energy: -332.775
where: short stacking energy: -139.750
Base-Backbone interact. energy: -0.394
local terms energy: -153.493148
where:
bonds (distance) C4'-P energy: -25.397
bonds (distance) P-C4' energy: -31.169
flat angles C4'-P-C4' energy: -32.230
flat angles P-C4'-P energy: -23.104
tors. eta vs tors. theta energy: -41.593
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: 7, replica: 8
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -488.261430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.261430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.528237 (E_RNA)
where:
Base-Base interactions energy: -343.960
where: short stacking energy: -137.131
Base-Backbone interact. energy: -1.568
local terms energy: -142.999535
where:
bonds (distance) C4'-P energy: -25.934
bonds (distance) P-C4' energy: -29.846
flat angles C4'-P-C4' energy: -33.844
flat angles P-C4'-P energy: -14.746
tors. eta vs tors. theta energy: -38.630
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -446.449297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.449297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.751254 (E_RNA)
where:
Base-Base interactions energy: -302.695
where: short stacking energy: -118.107
Base-Backbone interact. energy: 1.439
local terms energy: -147.495436
where:
bonds (distance) C4'-P energy: -35.975
bonds (distance) P-C4' energy: -34.846
flat angles C4'-P-C4' energy: -26.472
flat angles P-C4'-P energy: -16.896
tors. eta vs tors. theta energy: -33.307
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -483.109046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.109046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.812070 (E_RNA)
where:
Base-Base interactions energy: -342.692
where: short stacking energy: -130.250
Base-Backbone interact. energy: -0.965
local terms energy: -140.154302
where:
bonds (distance) C4'-P energy: -27.248
bonds (distance) P-C4' energy: -28.881
flat angles C4'-P-C4' energy: -26.788
flat angles P-C4'-P energy: -16.486
tors. eta vs tors. theta energy: -40.751
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: 4
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -402.288188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.288188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.909027 (E_RNA)
where:
Base-Base interactions energy: -277.398
where: short stacking energy: -102.465
Base-Backbone interact. energy: -1.387
local terms energy: -124.123815
where:
bonds (distance) C4'-P energy: -28.496
bonds (distance) P-C4' energy: -26.256
flat angles C4'-P-C4' energy: -28.135
flat angles P-C4'-P energy: -15.718
tors. eta vs tors. theta energy: -25.519
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: 3
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -557.626996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.626996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.235160 (E_RNA)
where:
Base-Base interactions energy: -382.958
where: short stacking energy: -169.400
Base-Backbone interact. energy: 0.829
local terms energy: -176.105481
where:
bonds (distance) C4'-P energy: -32.082
bonds (distance) P-C4' energy: -32.826
flat angles C4'-P-C4' energy: -40.483
flat angles P-C4'-P energy: -23.943
tors. eta vs tors. theta energy: -46.772
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: 10
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -531.853375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.853375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.400336 (E_RNA)
where:
Base-Base interactions energy: -357.247
where: short stacking energy: -135.299
Base-Backbone interact. energy: -0.957
local terms energy: -174.196127
where:
bonds (distance) C4'-P energy: -32.534
bonds (distance) P-C4' energy: -37.199
flat angles C4'-P-C4' energy: -35.661
flat angles P-C4'-P energy: -23.125
tors. eta vs tors. theta energy: -45.678
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: 1
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -526.476647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.476647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.959545 (E_RNA)
where:
Base-Base interactions energy: -354.172
where: short stacking energy: -138.359
Base-Backbone interact. energy: -0.406
local terms energy: -172.381110
where:
bonds (distance) C4'-P energy: -30.688
bonds (distance) P-C4' energy: -37.072
flat angles C4'-P-C4' energy: -37.129
flat angles P-C4'-P energy: -24.347
tors. eta vs tors. theta energy: -43.145
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: 6
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -506.354701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.354701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.681032 (E_RNA)
where:
Base-Base interactions energy: -354.861
where: short stacking energy: -146.124
Base-Backbone interact. energy: 0.482
local terms energy: -152.301809
where:
bonds (distance) C4'-P energy: -28.942
bonds (distance) P-C4' energy: -28.358
flat angles C4'-P-C4' energy: -31.427
flat angles P-C4'-P energy: -21.285
tors. eta vs tors. theta energy: -42.290
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -506.224693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.224693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.274381 (E_RNA)
where:
Base-Base interactions energy: -344.699
where: short stacking energy: -145.656
Base-Backbone interact. energy: -1.571
local terms energy: -161.004742
where:
bonds (distance) C4'-P energy: -30.633
bonds (distance) P-C4' energy: -24.767
flat angles C4'-P-C4' energy: -36.513
flat angles P-C4'-P energy: -25.361
tors. eta vs tors. theta energy: -43.732
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -492.084853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.084853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.713970 (E_RNA)
where:
Base-Base interactions energy: -349.289
where: short stacking energy: -133.492
Base-Backbone interact. energy: -0.473
local terms energy: -143.951947
where:
bonds (distance) C4'-P energy: -30.112
bonds (distance) P-C4' energy: -25.542
flat angles C4'-P-C4' energy: -33.656
flat angles P-C4'-P energy: -22.464
tors. eta vs tors. theta energy: -32.177
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: 9
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -462.767157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.767157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.919241 (E_RNA)
where:
Base-Base interactions energy: -325.216
where: short stacking energy: -128.207
Base-Backbone interact. energy: 0.178
local terms energy: -139.880625
where:
bonds (distance) C4'-P energy: -24.133
bonds (distance) P-C4' energy: -30.458
flat angles C4'-P-C4' energy: -30.139
flat angles P-C4'-P energy: -19.213
tors. eta vs tors. theta energy: -35.938
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -458.844589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.844589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.570407 (E_RNA)
where:
Base-Base interactions energy: -332.748
where: short stacking energy: -120.099
Base-Backbone interact. energy: -0.731
local terms energy: -127.091529
where:
bonds (distance) C4'-P energy: -26.588
bonds (distance) P-C4' energy: -35.115
flat angles C4'-P-C4' energy: -26.949
flat angles P-C4'-P energy: -6.033
tors. eta vs tors. theta energy: -32.406
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -442.581476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.581476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.847126 (E_RNA)
where:
Base-Base interactions energy: -305.282
where: short stacking energy: -109.888
Base-Backbone interact. energy: -0.498
local terms energy: -138.067301
where:
bonds (distance) C4'-P energy: -23.074
bonds (distance) P-C4' energy: -27.673
flat angles C4'-P-C4' energy: -35.607
flat angles P-C4'-P energy: -19.216
tors. eta vs tors. theta energy: -32.497
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: 4
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -414.721153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.721153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.592778 (E_RNA)
where:
Base-Base interactions energy: -286.021
where: short stacking energy: -109.705
Base-Backbone interact. energy: 0.185
local terms energy: -129.756993
where:
bonds (distance) C4'-P energy: -31.578
bonds (distance) P-C4' energy: -25.402
flat angles C4'-P-C4' energy: -24.220
flat angles P-C4'-P energy: -23.068
tors. eta vs tors. theta energy: -25.490
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: 371
Temperature: 0.900000
Total energy: -552.778903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.778903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.092067 (E_RNA)
where:
Base-Base interactions energy: -391.775
where: short stacking energy: -163.928
Base-Backbone interact. energy: -1.651
local terms energy: -159.666816
where:
bonds (distance) C4'-P energy: -25.541
bonds (distance) P-C4' energy: -33.365
flat angles C4'-P-C4' energy: -34.868
flat angles P-C4'-P energy: -20.668
tors. eta vs tors. theta energy: -45.224
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -534.919618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.919618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.921047 (E_RNA)
where:
Base-Base interactions energy: -373.008
where: short stacking energy: -135.111
Base-Backbone interact. energy: -1.893
local terms energy: -160.020521
where:
bonds (distance) C4'-P energy: -37.266
bonds (distance) P-C4' energy: -29.204
flat angles C4'-P-C4' energy: -30.655
flat angles P-C4'-P energy: -26.442
tors. eta vs tors. theta energy: -36.452
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: 3, replica: 10
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -522.791380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.791380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.988724 (E_RNA)
where:
Base-Base interactions energy: -362.025
where: short stacking energy: -137.164
Base-Backbone interact. energy: 0.044
local terms energy: -161.007174
where:
bonds (distance) C4'-P energy: -35.809
bonds (distance) P-C4' energy: -34.869
flat angles C4'-P-C4' energy: -34.568
flat angles P-C4'-P energy: -22.775
tors. eta vs tors. theta energy: -32.986
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: 7
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -509.915077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.915077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.417030 (E_RNA)
where:
Base-Base interactions energy: -344.910
where: short stacking energy: -143.627
Base-Backbone interact. energy: -1.028
local terms energy: -164.479564
where:
bonds (distance) C4'-P energy: -30.878
bonds (distance) P-C4' energy: -33.891
flat angles C4'-P-C4' energy: -32.655
flat angles P-C4'-P energy: -26.895
tors. eta vs tors. theta energy: -40.160
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -485.189961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.189961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.893727 (E_RNA)
where:
Base-Base interactions energy: -343.715
where: short stacking energy: -135.860
Base-Backbone interact. energy: 0.175
local terms energy: -142.353543
where:
bonds (distance) C4'-P energy: -25.682
bonds (distance) P-C4' energy: -28.290
flat angles C4'-P-C4' energy: -29.067
flat angles P-C4'-P energy: -20.937
tors. eta vs tors. theta energy: -38.378
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: 6, replica: 2
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -483.320014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.320014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.648268 (E_RNA)
where:
Base-Base interactions energy: -347.850
where: short stacking energy: -131.181
Base-Backbone interact. energy: -0.408
local terms energy: -135.391051
where:
bonds (distance) C4'-P energy: -26.398
bonds (distance) P-C4' energy: -27.643
flat angles C4'-P-C4' energy: -32.534
flat angles P-C4'-P energy: -15.672
tors. eta vs tors. theta energy: -33.143
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: 7, replica: 9
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -460.726952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.726952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.089296 (E_RNA)
where:
Base-Base interactions energy: -304.963
where: short stacking energy: -119.481
Base-Backbone interact. energy: -1.194
local terms energy: -155.932920
where:
bonds (distance) C4'-P energy: -28.906
bonds (distance) P-C4' energy: -37.550
flat angles C4'-P-C4' energy: -37.155
flat angles P-C4'-P energy: -19.325
tors. eta vs tors. theta energy: -32.996
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: 8, replica: 5
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -479.195154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.195154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.483920 (E_RNA)
where:
Base-Base interactions energy: -334.402
where: short stacking energy: -133.155
Base-Backbone interact. energy: 0.862
local terms energy: -145.943726
where:
bonds (distance) C4'-P energy: -32.314
bonds (distance) P-C4' energy: -22.281
flat angles C4'-P-C4' energy: -28.973
flat angles P-C4'-P energy: -22.137
tors. eta vs tors. theta energy: -40.239
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: 9, replica: 8
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -458.955341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.955341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.359617 (E_RNA)
where:
Base-Base interactions energy: -321.696
where: short stacking energy: -122.695
Base-Backbone interact. energy: 0.039
local terms energy: -139.702158
where:
bonds (distance) C4'-P energy: -26.484
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -30.429
flat angles P-C4'-P energy: -20.882
tors. eta vs tors. theta energy: -31.585
Dist. restrs. and SS energy: 2.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -430.049067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.049067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.691398 (E_RNA)
where:
Base-Base interactions energy: -293.251
where: short stacking energy: -108.156
Base-Backbone interact. energy: 2.717
local terms energy: -140.157249
where:
bonds (distance) C4'-P energy: -31.661
bonds (distance) P-C4' energy: -29.322
flat angles C4'-P-C4' energy: -27.832
flat angles P-C4'-P energy: -21.742
tors. eta vs tors. theta energy: -29.601
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -555.749408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.749408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.828401 (E_RNA)
where:
Base-Base interactions energy: -385.799
where: short stacking energy: -154.191
Base-Backbone interact. energy: 0.832
local terms energy: -170.861701
where:
bonds (distance) C4'-P energy: -31.461
bonds (distance) P-C4' energy: -33.718
flat angles C4'-P-C4' energy: -36.251
flat angles P-C4'-P energy: -26.601
tors. eta vs tors. theta energy: -42.831
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: 3
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -540.131587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.131587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.295678 (E_RNA)
where:
Base-Base interactions energy: -373.074
where: short stacking energy: -160.953
Base-Backbone interact. energy: -0.707
local terms energy: -166.514467
where:
bonds (distance) C4'-P energy: -30.362
bonds (distance) P-C4' energy: -30.026
flat angles C4'-P-C4' energy: -38.766
flat angles P-C4'-P energy: -25.189
tors. eta vs tors. theta energy: -42.171
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -516.704865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.704865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.246660 (E_RNA)
where:
Base-Base interactions energy: -360.162
where: short stacking energy: -162.557
Base-Backbone interact. energy: -1.694
local terms energy: -155.390495
where:
bonds (distance) C4'-P energy: -31.381
bonds (distance) P-C4' energy: -33.721
flat angles C4'-P-C4' energy: -29.712
flat angles P-C4'-P energy: -18.154
tors. eta vs tors. theta energy: -42.423
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: 4, replica: 10
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -520.143972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.143972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.295539 (E_RNA)
where:
Base-Base interactions energy: -359.732
where: short stacking energy: -143.820
Base-Backbone interact. energy: -1.860
local terms energy: -159.703046
where:
bonds (distance) C4'-P energy: -30.948
bonds (distance) P-C4' energy: -36.260
flat angles C4'-P-C4' energy: -31.295
flat angles P-C4'-P energy: -19.570
tors. eta vs tors. theta energy: -41.630
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -513.085108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.085108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.211802 (E_RNA)
where:
Base-Base interactions energy: -347.156
where: short stacking energy: -141.431
Base-Backbone interact. energy: -1.199
local terms energy: -165.857453
where:
bonds (distance) C4'-P energy: -31.272
bonds (distance) P-C4' energy: -34.937
flat angles C4'-P-C4' energy: -33.808
flat angles P-C4'-P energy: -21.706
tors. eta vs tors. theta energy: -44.134
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -482.854901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.854901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.098649 (E_RNA)
where:
Base-Base interactions energy: -332.452
where: short stacking energy: -141.705
Base-Backbone interact. energy: 0.166
local terms energy: -151.812820
where:
bonds (distance) C4'-P energy: -27.368
bonds (distance) P-C4' energy: -31.361
flat angles C4'-P-C4' energy: -28.434
flat angles P-C4'-P energy: -23.213
tors. eta vs tors. theta energy: -41.437
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: 7, replica: 5
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -477.637683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.637683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.961186 (E_RNA)
where:
Base-Base interactions energy: -334.023
where: short stacking energy: -126.443
Base-Backbone interact. energy: -1.055
local terms energy: -142.882527
where:
bonds (distance) C4'-P energy: -21.960
bonds (distance) P-C4' energy: -38.731
flat angles C4'-P-C4' energy: -31.566
flat angles P-C4'-P energy: -14.158
tors. eta vs tors. theta energy: -36.468
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: 9
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -456.002040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.002040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.349358 (E_RNA)
where:
Base-Base interactions energy: -319.988
where: short stacking energy: -121.496
Base-Backbone interact. energy: -0.489
local terms energy: -137.871606
where:
bonds (distance) C4'-P energy: -34.014
bonds (distance) P-C4' energy: -20.315
flat angles C4'-P-C4' energy: -33.403
flat angles P-C4'-P energy: -15.319
tors. eta vs tors. theta energy: -34.820
Dist. restrs. and SS energy: 2.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -460.658584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.658584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.079615 (E_RNA)
where:
Base-Base interactions energy: -317.262
where: short stacking energy: -138.709
Base-Backbone interact. energy: -0.401
local terms energy: -143.416696
where:
bonds (distance) C4'-P energy: -22.926
bonds (distance) P-C4' energy: -25.625
flat angles C4'-P-C4' energy: -34.757
flat angles P-C4'-P energy: -23.025
tors. eta vs tors. theta energy: -37.084
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: 8
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -431.128998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.128998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.494574 (E_RNA)
where:
Base-Base interactions energy: -299.421
where: short stacking energy: -109.573
Base-Backbone interact. energy: 1.242
local terms energy: -133.314971
where:
bonds (distance) C4'-P energy: -24.983
bonds (distance) P-C4' energy: -31.690
flat angles C4'-P-C4' energy: -27.540
flat angles P-C4'-P energy: -17.737
tors. eta vs tors. theta energy: -31.364
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: 1
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -549.801213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.801213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.147617 (E_RNA)
where:
Base-Base interactions energy: -378.159
where: short stacking energy: -152.740
Base-Backbone interact. energy: -0.516
local terms energy: -171.472762
where:
bonds (distance) C4'-P energy: -32.143
bonds (distance) P-C4' energy: -37.380
flat angles C4'-P-C4' energy: -37.168
flat angles P-C4'-P energy: -20.457
tors. eta vs tors. theta energy: -44.325
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: 373
Temperature: 0.950000
Total energy: -540.768800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.768800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.316893 (E_RNA)
where:
Base-Base interactions energy: -376.469
where: short stacking energy: -153.256
Base-Backbone interact. energy: -0.487
local terms energy: -164.361539
where:
bonds (distance) C4'-P energy: -33.624
bonds (distance) P-C4' energy: -35.635
flat angles C4'-P-C4' energy: -34.452
flat angles P-C4'-P energy: -18.554
tors. eta vs tors. theta energy: -42.097
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -522.086804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.086804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.396297 (E_RNA)
where:
Base-Base interactions energy: -356.319
where: short stacking energy: -152.258
Base-Backbone interact. energy: -1.730
local terms energy: -164.346933
where:
bonds (distance) C4'-P energy: -28.047
bonds (distance) P-C4' energy: -27.836
flat angles C4'-P-C4' energy: -38.348
flat angles P-C4'-P energy: -19.883
tors. eta vs tors. theta energy: -50.234
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: 10
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -509.482162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.482162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.825682 (E_RNA)
where:
Base-Base interactions energy: -353.206
where: short stacking energy: -148.156
Base-Backbone interact. energy: -3.100
local terms energy: -153.520613
where:
bonds (distance) C4'-P energy: -30.419
bonds (distance) P-C4' energy: -34.468
flat angles C4'-P-C4' energy: -37.085
flat angles P-C4'-P energy: -10.930
tors. eta vs tors. theta energy: -40.617
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: 2
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -503.869087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.869087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.222972 (E_RNA)
where:
Base-Base interactions energy: -342.800
where: short stacking energy: -134.793
Base-Backbone interact. energy: 1.453
local terms energy: -162.875936
where:
bonds (distance) C4'-P energy: -33.253
bonds (distance) P-C4' energy: -32.178
flat angles C4'-P-C4' energy: -37.572
flat angles P-C4'-P energy: -21.851
tors. eta vs tors. theta energy: -38.022
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: 6
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -481.530652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.530652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.786827 (E_RNA)
where:
Base-Base interactions energy: -332.259
where: short stacking energy: -121.792
Base-Backbone interact. energy: -0.232
local terms energy: -149.295599
where:
bonds (distance) C4'-P energy: -25.512
bonds (distance) P-C4' energy: -27.837
flat angles C4'-P-C4' energy: -36.488
flat angles P-C4'-P energy: -22.508
tors. eta vs tors. theta energy: -36.951
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: 5
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -459.774646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.774646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.216566 (E_RNA)
where:
Base-Base interactions energy: -308.713
where: short stacking energy: -121.983
Base-Backbone interact. energy: -0.264
local terms energy: -151.239363
where:
bonds (distance) C4'-P energy: -31.246
bonds (distance) P-C4' energy: -38.962
flat angles C4'-P-C4' energy: -36.223
flat angles P-C4'-P energy: -17.448
tors. eta vs tors. theta energy: -27.360
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: 373
Temperature: 1.250000
Total energy: -452.912722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.912722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.624888 (E_RNA)
where:
Base-Base interactions energy: -311.203
where: short stacking energy: -124.718
Base-Backbone interact. energy: -0.979
local terms energy: -141.442510
where:
bonds (distance) C4'-P energy: -28.681
bonds (distance) P-C4' energy: -23.565
flat angles C4'-P-C4' energy: -36.352
flat angles P-C4'-P energy: -18.938
tors. eta vs tors. theta energy: -33.906
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: 4
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -435.590147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.590147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.894996 (E_RNA)
where:
Base-Base interactions energy: -303.510
where: short stacking energy: -115.056
Base-Backbone interact. energy: -0.799
local terms energy: -131.586402
where:
bonds (distance) C4'-P energy: -35.461
bonds (distance) P-C4' energy: -26.212
flat angles C4'-P-C4' energy: -26.126
flat angles P-C4'-P energy: -15.431
tors. eta vs tors. theta energy: -28.357
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: 8
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -419.708776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.708776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.390631 (E_RNA)
where:
Base-Base interactions energy: -298.181
where: short stacking energy: -112.478
Base-Backbone interact. energy: 0.945
local terms energy: -123.153890
where:
bonds (distance) C4'-P energy: -27.171
bonds (distance) P-C4' energy: -22.394
flat angles C4'-P-C4' energy: -28.720
flat angles P-C4'-P energy: -19.681
tors. eta vs tors. theta energy: -25.188
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: 1
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -548.278292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.278292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.429351 (E_RNA)
where:
Base-Base interactions energy: -381.897
where: short stacking energy: -155.080
Base-Backbone interact. energy: -0.438
local terms energy: -166.094958
where:
bonds (distance) C4'-P energy: -27.437
bonds (distance) P-C4' energy: -31.250
flat angles C4'-P-C4' energy: -36.852
flat angles P-C4'-P energy: -25.606
tors. eta vs tors. theta energy: -44.950
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -534.057924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.057924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.315723 (E_RNA)
where:
Base-Base interactions energy: -366.870
where: short stacking energy: -166.739
Base-Backbone interact. energy: -0.236
local terms energy: -167.209107
where:
bonds (distance) C4'-P energy: -33.825
bonds (distance) P-C4' energy: -34.667
flat angles C4'-P-C4' energy: -38.020
flat angles P-C4'-P energy: -15.331
tors. eta vs tors. theta energy: -45.365
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -522.923747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.923747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.374698 (E_RNA)
where:
Base-Base interactions energy: -349.253
where: short stacking energy: -143.223
Base-Backbone interact. energy: -0.237
local terms energy: -173.885529
where:
bonds (distance) C4'-P energy: -35.001
bonds (distance) P-C4' energy: -36.085
flat angles C4'-P-C4' energy: -38.383
flat angles P-C4'-P energy: -21.368
tors. eta vs tors. theta energy: -43.049
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: 374
Temperature: 1.050000
Total energy: -509.748488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.748488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.085569 (E_RNA)
where:
Base-Base interactions energy: -352.658
where: short stacking energy: -124.107
Base-Backbone interact. energy: -0.559
local terms energy: -158.868631
where:
bonds (distance) C4'-P energy: -34.676
bonds (distance) P-C4' energy: -34.711
flat angles C4'-P-C4' energy: -27.846
flat angles P-C4'-P energy: -26.947
tors. eta vs tors. theta energy: -34.688
Dist. restrs. and SS energy: 2.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -496.439364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.439364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.045048 (E_RNA)
where:
Base-Base interactions energy: -352.050
where: short stacking energy: -140.635
Base-Backbone interact. energy: 0.541
local terms energy: -145.536131
where:
bonds (distance) C4'-P energy: -28.495
bonds (distance) P-C4' energy: -30.537
flat angles C4'-P-C4' energy: -35.010
flat angles P-C4'-P energy: -17.047
tors. eta vs tors. theta energy: -34.448
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: 6, replica: 6
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -482.281789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.281789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.379704 (E_RNA)
where:
Base-Base interactions energy: -329.388
where: short stacking energy: -132.906
Base-Backbone interact. energy: 1.540
local terms energy: -154.531413
where:
bonds (distance) C4'-P energy: -29.646
bonds (distance) P-C4' energy: -31.196
flat angles C4'-P-C4' energy: -37.329
flat angles P-C4'-P energy: -19.386
tors. eta vs tors. theta energy: -36.975
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: 7, replica: 9
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -462.941710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.941710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.708238 (E_RNA)
where:
Base-Base interactions energy: -325.153
where: short stacking energy: -125.854
Base-Backbone interact. energy: -0.824
local terms energy: -137.730742
where:
bonds (distance) C4'-P energy: -25.479
bonds (distance) P-C4' energy: -27.206
flat angles C4'-P-C4' energy: -27.869
flat angles P-C4'-P energy: -19.656
tors. eta vs tors. theta energy: -37.521
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: 8, replica: 5
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -458.254888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.254888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.771306 (E_RNA)
where:
Base-Base interactions energy: -320.549
where: short stacking energy: -118.816
Base-Backbone interact. energy: -0.599
local terms energy: -137.622879
where:
bonds (distance) C4'-P energy: -26.812
bonds (distance) P-C4' energy: -21.528
flat angles C4'-P-C4' energy: -36.700
flat angles P-C4'-P energy: -19.427
tors. eta vs tors. theta energy: -33.155
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -445.796204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.796204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.579593 (E_RNA)
where:
Base-Base interactions energy: -301.296
where: short stacking energy: -126.623
Base-Backbone interact. energy: -0.927
local terms energy: -144.357339
where:
bonds (distance) C4'-P energy: -27.748
bonds (distance) P-C4' energy: -32.438
flat angles C4'-P-C4' energy: -27.378
flat angles P-C4'-P energy: -17.265
tors. eta vs tors. theta energy: -39.528
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: 8
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -428.085875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.085875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.067542 (E_RNA)
where:
Base-Base interactions energy: -314.765
where: short stacking energy: -126.815
Base-Backbone interact. energy: -0.675
local terms energy: -114.627563
where:
bonds (distance) C4'-P energy: -24.864
bonds (distance) P-C4' energy: -17.440
flat angles C4'-P-C4' energy: -32.138
flat angles P-C4'-P energy: -6.682
tors. eta vs tors. theta energy: -33.504
Dist. restrs. and SS energy: 1.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -549.525301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.525301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.984162 (E_RNA)
where:
Base-Base interactions energy: -382.963
where: short stacking energy: -155.233
Base-Backbone interact. energy: -0.845
local terms energy: -166.176031
where:
bonds (distance) C4'-P energy: -29.888
bonds (distance) P-C4' energy: -29.326
flat angles C4'-P-C4' energy: -39.090
flat angles P-C4'-P energy: -22.971
tors. eta vs tors. theta energy: -44.901
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: 375
Temperature: 0.950000
Total energy: -541.628487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.628487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.854890 (E_RNA)
where:
Base-Base interactions energy: -383.863
where: short stacking energy: -151.220
Base-Backbone interact. energy: -0.860
local terms energy: -157.132061
where:
bonds (distance) C4'-P energy: -30.720
bonds (distance) P-C4' energy: -28.068
flat angles C4'-P-C4' energy: -34.362
flat angles P-C4'-P energy: -22.997
tors. eta vs tors. theta energy: -40.985
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -523.400554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.400554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.035009 (E_RNA)
where:
Base-Base interactions energy: -359.354
where: short stacking energy: -159.805
Base-Backbone interact. energy: -0.714
local terms energy: -163.966767
where:
bonds (distance) C4'-P energy: -26.915
bonds (distance) P-C4' energy: -35.003
flat angles C4'-P-C4' energy: -37.918
flat angles P-C4'-P energy: -22.074
tors. eta vs tors. theta energy: -42.056
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: 10
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -504.167535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.167535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.057926 (E_RNA)
where:
Base-Base interactions energy: -341.164
where: short stacking energy: -130.322
Base-Backbone interact. energy: -1.153
local terms energy: -162.740189
where:
bonds (distance) C4'-P energy: -29.826
bonds (distance) P-C4' energy: -34.232
flat angles C4'-P-C4' energy: -33.766
flat angles P-C4'-P energy: -26.589
tors. eta vs tors. theta energy: -38.327
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: 5, replica: 2
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -505.223249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.223249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.624096 (E_RNA)
where:
Base-Base interactions energy: -339.858
where: short stacking energy: -150.050
Base-Backbone interact. energy: -1.307
local terms energy: -164.458818
where:
bonds (distance) C4'-P energy: -29.144
bonds (distance) P-C4' energy: -28.478
flat angles C4'-P-C4' energy: -36.495
flat angles P-C4'-P energy: -25.370
tors. eta vs tors. theta energy: -44.972
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -494.244603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.244603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.644812 (E_RNA)
where:
Base-Base interactions energy: -339.788
where: short stacking energy: -144.385
Base-Backbone interact. energy: -1.763
local terms energy: -153.093452
where:
bonds (distance) C4'-P energy: -22.708
bonds (distance) P-C4' energy: -34.151
flat angles C4'-P-C4' energy: -30.983
flat angles P-C4'-P energy: -23.332
tors. eta vs tors. theta energy: -41.919
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: 375
Temperature: 1.200000
Total energy: -478.578396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.578396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.387798 (E_RNA)
where:
Base-Base interactions energy: -322.254
where: short stacking energy: -126.412
Base-Backbone interact. energy: -0.105
local terms energy: -157.028752
where:
bonds (distance) C4'-P energy: -33.074
bonds (distance) P-C4' energy: -27.710
flat angles C4'-P-C4' energy: -32.080
flat angles P-C4'-P energy: -25.706
tors. eta vs tors. theta energy: -38.458
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -468.936820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.936820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.433586 (E_RNA)
where:
Base-Base interactions energy: -330.966
where: short stacking energy: -137.410
Base-Backbone interact. energy: 0.229
local terms energy: -138.696325
where:
bonds (distance) C4'-P energy: -28.766
bonds (distance) P-C4' energy: -22.351
flat angles C4'-P-C4' energy: -29.211
flat angles P-C4'-P energy: -17.299
tors. eta vs tors. theta energy: -41.070
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -450.416342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.416342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.570774 (E_RNA)
where:
Base-Base interactions energy: -320.798
where: short stacking energy: -127.990
Base-Backbone interact. energy: 5.315
local terms energy: -135.088228
where:
bonds (distance) C4'-P energy: -25.086
bonds (distance) P-C4' energy: -30.271
flat angles C4'-P-C4' energy: -30.192
flat angles P-C4'-P energy: -18.184
tors. eta vs tors. theta energy: -31.355
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: 10, replica: 8
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -420.265996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.265996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.827135 (E_RNA)
where:
Base-Base interactions energy: -286.861
where: short stacking energy: -109.913
Base-Backbone interact. energy: -0.476
local terms energy: -136.489617
where:
bonds (distance) C4'-P energy: -19.451
bonds (distance) P-C4' energy: -26.049
flat angles C4'-P-C4' energy: -39.768
flat angles P-C4'-P energy: -22.856
tors. eta vs tors. theta energy: -28.366
Dist. restrs. and SS energy: 3.561 (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: 1
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -559.981415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.981415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.771907 (E_RNA)
where:
Base-Base interactions energy: -379.942
where: short stacking energy: -154.665
Base-Backbone interact. energy: -1.049
local terms energy: -179.780952
where:
bonds (distance) C4'-P energy: -36.301
bonds (distance) P-C4' energy: -35.996
flat angles C4'-P-C4' energy: -36.068
flat angles P-C4'-P energy: -27.279
tors. eta vs tors. theta energy: -44.137
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -537.967871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.967871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.901731 (E_RNA)
where:
Base-Base interactions energy: -380.245
where: short stacking energy: -156.049
Base-Backbone interact. energy: -1.443
local terms energy: -157.214579
where:
bonds (distance) C4'-P energy: -28.015
bonds (distance) P-C4' energy: -33.416
flat angles C4'-P-C4' energy: -35.327
flat angles P-C4'-P energy: -20.684
tors. eta vs tors. theta energy: -39.772
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -526.831354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.831354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.178089 (E_RNA)
where:
Base-Base interactions energy: -372.262
where: short stacking energy: -139.917
Base-Backbone interact. energy: -0.932
local terms energy: -153.984916
where:
bonds (distance) C4'-P energy: -31.772
bonds (distance) P-C4' energy: -30.002
flat angles C4'-P-C4' energy: -34.486
flat angles P-C4'-P energy: -17.922
tors. eta vs tors. theta energy: -39.804
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -514.747737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.747737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.569060 (E_RNA)
where:
Base-Base interactions energy: -352.285
where: short stacking energy: -155.942
Base-Backbone interact. energy: -0.777
local terms energy: -162.506558
where:
bonds (distance) C4'-P energy: -27.114
bonds (distance) P-C4' energy: -33.753
flat angles C4'-P-C4' energy: -33.664
flat angles P-C4'-P energy: -25.294
tors. eta vs tors. theta energy: -42.681
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: 2
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -494.732815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.732815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.155757 (E_RNA)
where:
Base-Base interactions energy: -339.279
where: short stacking energy: -139.013
Base-Backbone interact. energy: -1.432
local terms energy: -154.443888
where:
bonds (distance) C4'-P energy: -29.666
bonds (distance) P-C4' energy: -22.871
flat angles C4'-P-C4' energy: -37.292
flat angles P-C4'-P energy: -24.973
tors. eta vs tors. theta energy: -39.641
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: 6
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -479.906558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.906558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.349179 (E_RNA)
where:
Base-Base interactions energy: -325.015
where: short stacking energy: -114.984
Base-Backbone interact. energy: -0.606
local terms energy: -154.727496
where:
bonds (distance) C4'-P energy: -28.713
bonds (distance) P-C4' energy: -32.676
flat angles C4'-P-C4' energy: -35.963
flat angles P-C4'-P energy: -22.035
tors. eta vs tors. theta energy: -35.341
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: 7, replica: 5
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -472.602146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.602146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.551813 (E_RNA)
where:
Base-Base interactions energy: -325.041
where: short stacking energy: -128.207
Base-Backbone interact. energy: -0.170
local terms energy: -149.341254
where:
bonds (distance) C4'-P energy: -26.336
bonds (distance) P-C4' energy: -35.304
flat angles C4'-P-C4' energy: -29.348
flat angles P-C4'-P energy: -25.765
tors. eta vs tors. theta energy: -32.587
Dist. restrs. and SS energy: 1.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -459.089034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.089034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.188747 (E_RNA)
where:
Base-Base interactions energy: -319.300
where: short stacking energy: -132.741
Base-Backbone interact. energy: 0.774
local terms energy: -141.663282
where:
bonds (distance) C4'-P energy: -23.792
bonds (distance) P-C4' energy: -33.608
flat angles C4'-P-C4' energy: -27.445
flat angles P-C4'-P energy: -22.986
tors. eta vs tors. theta energy: -33.832
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: 9, replica: 8
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -458.636306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.636306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.394621 (E_RNA)
where:
Base-Base interactions energy: -313.571
where: short stacking energy: -122.463
Base-Backbone interact. energy: -1.070
local terms energy: -144.753490
where:
bonds (distance) C4'-P energy: -26.945
bonds (distance) P-C4' energy: -17.920
flat angles C4'-P-C4' energy: -34.637
flat angles P-C4'-P energy: -23.523
tors. eta vs tors. theta energy: -41.729
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -426.433573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.433573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.878599 (E_RNA)
where:
Base-Base interactions energy: -291.399
where: short stacking energy: -115.447
Base-Backbone interact. energy: -1.404
local terms energy: -134.075351
where:
bonds (distance) C4'-P energy: -24.777
bonds (distance) P-C4' energy: -31.270
flat angles C4'-P-C4' energy: -28.449
flat angles P-C4'-P energy: -19.206
tors. eta vs tors. theta energy: -30.374
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: 1
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -562.269193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.269193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.871926 (E_RNA)
where:
Base-Base interactions energy: -385.710
where: short stacking energy: -146.097
Base-Backbone interact. energy: -1.537
local terms energy: -175.625046
where:
bonds (distance) C4'-P energy: -32.852
bonds (distance) P-C4' energy: -34.241
flat angles C4'-P-C4' energy: -38.938
flat angles P-C4'-P energy: -23.982
tors. eta vs tors. theta energy: -45.612
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: 10
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -532.015366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.015366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.994674 (E_RNA)
where:
Base-Base interactions energy: -358.708
where: short stacking energy: -142.755
Base-Backbone interact. energy: -1.826
local terms energy: -172.461170
where:
bonds (distance) C4'-P energy: -31.043
bonds (distance) P-C4' energy: -33.840
flat angles C4'-P-C4' energy: -38.983
flat angles P-C4'-P energy: -25.385
tors. eta vs tors. theta energy: -43.209
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: 377
Temperature: 1.000000
Total energy: -526.006085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.006085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.357213 (E_RNA)
where:
Base-Base interactions energy: -363.918
where: short stacking energy: -150.381
Base-Backbone interact. energy: 0.347
local terms energy: -162.786066
where:
bonds (distance) C4'-P energy: -34.501
bonds (distance) P-C4' energy: -30.954
flat angles C4'-P-C4' energy: -32.308
flat angles P-C4'-P energy: -23.166
tors. eta vs tors. theta energy: -41.858
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: 4, replica: 2
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -508.755360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.755360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.454803 (E_RNA)
where:
Base-Base interactions energy: -349.571
where: short stacking energy: -148.405
Base-Backbone interact. energy: -2.090
local terms energy: -158.793859
where:
bonds (distance) C4'-P energy: -28.762
bonds (distance) P-C4' energy: -28.410
flat angles C4'-P-C4' energy: -35.589
flat angles P-C4'-P energy: -23.639
tors. eta vs tors. theta energy: -42.394
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -495.088951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.088951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.475206 (E_RNA)
where:
Base-Base interactions energy: -338.701
where: short stacking energy: -136.146
Base-Backbone interact. energy: -0.641
local terms energy: -156.133016
where:
bonds (distance) C4'-P energy: -29.010
bonds (distance) P-C4' energy: -36.744
flat angles C4'-P-C4' energy: -31.255
flat angles P-C4'-P energy: -18.727
tors. eta vs tors. theta energy: -40.397
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -474.252142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.252142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.863866 (E_RNA)
where:
Base-Base interactions energy: -325.454
where: short stacking energy: -130.602
Base-Backbone interact. energy: -1.502
local terms energy: -147.907856
where:
bonds (distance) C4'-P energy: -27.757
bonds (distance) P-C4' energy: -28.281
flat angles C4'-P-C4' energy: -33.183
flat angles P-C4'-P energy: -21.028
tors. eta vs tors. theta energy: -37.659
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: 6
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -479.495517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.495517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.629114 (E_RNA)
where:
Base-Base interactions energy: -317.024
where: short stacking energy: -132.167
Base-Backbone interact. energy: -0.829
local terms energy: -161.776110
where:
bonds (distance) C4'-P energy: -33.646
bonds (distance) P-C4' energy: -32.975
flat angles C4'-P-C4' energy: -31.443
flat angles P-C4'-P energy: -22.581
tors. eta vs tors. theta energy: -41.131
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: 9
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -473.931634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.931634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.544538 (E_RNA)
where:
Base-Base interactions energy: -319.765
where: short stacking energy: -130.581
Base-Backbone interact. energy: 1.365
local terms energy: -156.145164
where:
bonds (distance) C4'-P energy: -32.778
bonds (distance) P-C4' energy: -32.327
flat angles C4'-P-C4' energy: -33.477
flat angles P-C4'-P energy: -19.800
tors. eta vs tors. theta energy: -37.764
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: 8
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -440.539864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.539864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.171625 (E_RNA)
where:
Base-Base interactions energy: -313.996
where: short stacking energy: -119.401
Base-Backbone interact. energy: 0.220
local terms energy: -127.396080
where:
bonds (distance) C4'-P energy: -19.947
bonds (distance) P-C4' energy: -32.870
flat angles C4'-P-C4' energy: -25.717
flat angles P-C4'-P energy: -16.314
tors. eta vs tors. theta energy: -32.548
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: 10, replica: 4
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -440.837314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.837314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.359683 (E_RNA)
where:
Base-Base interactions energy: -299.921
where: short stacking energy: -115.162
Base-Backbone interact. energy: -0.376
local terms energy: -141.062645
where:
bonds (distance) C4'-P energy: -26.961
bonds (distance) P-C4' energy: -25.527
flat angles C4'-P-C4' energy: -34.788
flat angles P-C4'-P energy: -18.951
tors. eta vs tors. theta energy: -34.836
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -556.065379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.065379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.317886 (E_RNA)
where:
Base-Base interactions energy: -373.881
where: short stacking energy: -151.502
Base-Backbone interact. energy: -1.500
local terms energy: -180.936789
where:
bonds (distance) C4'-P energy: -34.181
bonds (distance) P-C4' energy: -38.079
flat angles C4'-P-C4' energy: -41.099
flat angles P-C4'-P energy: -24.591
tors. eta vs tors. theta energy: -42.987
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: 10
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -533.178687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.178687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.246198 (E_RNA)
where:
Base-Base interactions energy: -368.823
where: short stacking energy: -156.649
Base-Backbone interact. energy: 1.874
local terms energy: -166.297375
where:
bonds (distance) C4'-P energy: -36.346
bonds (distance) P-C4' energy: -34.929
flat angles C4'-P-C4' energy: -36.651
flat angles P-C4'-P energy: -14.850
tors. eta vs tors. theta energy: -43.520
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: 3, replica: 7
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -536.054170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.054170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.725391 (E_RNA)
where:
Base-Base interactions energy: -370.631
where: short stacking energy: -144.615
Base-Backbone interact. energy: -1.629
local terms energy: -164.465350
where:
bonds (distance) C4'-P energy: -33.624
bonds (distance) P-C4' energy: -30.551
flat angles C4'-P-C4' energy: -33.945
flat angles P-C4'-P energy: -27.760
tors. eta vs tors. theta energy: -38.586
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -512.535630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.535630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.376991 (E_RNA)
where:
Base-Base interactions energy: -356.853
where: short stacking energy: -155.641
Base-Backbone interact. energy: 0.776
local terms energy: -157.300431
where:
bonds (distance) C4'-P energy: -26.889
bonds (distance) P-C4' energy: -30.024
flat angles C4'-P-C4' energy: -35.367
flat angles P-C4'-P energy: -22.339
tors. eta vs tors. theta energy: -42.681
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: 3
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -505.493418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.493418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.998968 (E_RNA)
where:
Base-Base interactions energy: -360.303
where: short stacking energy: -142.988
Base-Backbone interact. energy: 0.254
local terms energy: -145.949224
where:
bonds (distance) C4'-P energy: -26.976
bonds (distance) P-C4' energy: -28.693
flat angles C4'-P-C4' energy: -26.178
flat angles P-C4'-P energy: -24.549
tors. eta vs tors. theta energy: -39.554
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -490.520574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.520574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.234413 (E_RNA)
where:
Base-Base interactions energy: -336.537
where: short stacking energy: -136.431
Base-Backbone interact. energy: -0.689
local terms energy: -154.007968
where:
bonds (distance) C4'-P energy: -24.340
bonds (distance) P-C4' energy: -30.383
flat angles C4'-P-C4' energy: -39.755
flat angles P-C4'-P energy: -17.452
tors. eta vs tors. theta energy: -42.079
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: 9
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -475.191385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.191385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.098036 (E_RNA)
where:
Base-Base interactions energy: -318.594
where: short stacking energy: -121.465
Base-Backbone interact. energy: -0.439
local terms energy: -157.065057
where:
bonds (distance) C4'-P energy: -30.344
bonds (distance) P-C4' energy: -39.056
flat angles C4'-P-C4' energy: -36.881
flat angles P-C4'-P energy: -11.715
tors. eta vs tors. theta energy: -39.068
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: 8, replica: 6
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -457.502178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.502178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.049748 (E_RNA)
where:
Base-Base interactions energy: -320.238
where: short stacking energy: -131.609
Base-Backbone interact. energy: -0.972
local terms energy: -136.839947
where:
bonds (distance) C4'-P energy: -27.937
bonds (distance) P-C4' energy: -22.235
flat angles C4'-P-C4' energy: -36.329
flat angles P-C4'-P energy: -13.231
tors. eta vs tors. theta energy: -37.109
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: 378
Temperature: 1.300000
Total energy: -458.236160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.236160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.795993 (E_RNA)
where:
Base-Base interactions energy: -311.636
where: short stacking energy: -123.303
Base-Backbone interact. energy: -0.401
local terms energy: -146.758240
where:
bonds (distance) C4'-P energy: -25.910
bonds (distance) P-C4' energy: -27.137
flat angles C4'-P-C4' energy: -33.485
flat angles P-C4'-P energy: -21.088
tors. eta vs tors. theta energy: -39.138
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: 10, replica: 8
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -411.045921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.045921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.514873 (E_RNA)
where:
Base-Base interactions energy: -287.907
where: short stacking energy: -108.921
Base-Backbone interact. energy: 1.318
local terms energy: -125.926624
where:
bonds (distance) C4'-P energy: -21.533
bonds (distance) P-C4' energy: -25.537
flat angles C4'-P-C4' energy: -30.543
flat angles P-C4'-P energy: -21.127
tors. eta vs tors. theta energy: -27.187
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: 1
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -549.799333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.799333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.224115 (E_RNA)
where:
Base-Base interactions energy: -374.788
where: short stacking energy: -150.016
Base-Backbone interact. energy: -1.217
local terms energy: -174.219114
where:
bonds (distance) C4'-P energy: -38.259
bonds (distance) P-C4' energy: -37.277
flat angles C4'-P-C4' energy: -33.413
flat angles P-C4'-P energy: -22.428
tors. eta vs tors. theta energy: -42.842
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -536.638886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.638886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.899139 (E_RNA)
where:
Base-Base interactions energy: -367.359
where: short stacking energy: -144.454
Base-Backbone interact. energy: 0.170
local terms energy: -169.710406
where:
bonds (distance) C4'-P energy: -32.546
bonds (distance) P-C4' energy: -33.453
flat angles C4'-P-C4' energy: -37.001
flat angles P-C4'-P energy: -25.326
tors. eta vs tors. theta energy: -41.384
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: 10
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -539.815543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.815543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.043917 (E_RNA)
where:
Base-Base interactions energy: -370.167
where: short stacking energy: -149.838
Base-Backbone interact. energy: -1.177
local terms energy: -168.699890
where:
bonds (distance) C4'-P energy: -28.282
bonds (distance) P-C4' energy: -33.042
flat angles C4'-P-C4' energy: -37.110
flat angles P-C4'-P energy: -27.152
tors. eta vs tors. theta energy: -43.114
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: 2
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -518.315406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.315406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.636163 (E_RNA)
where:
Base-Base interactions energy: -351.903
where: short stacking energy: -144.035
Base-Backbone interact. energy: -1.040
local terms energy: -165.693000
where:
bonds (distance) C4'-P energy: -30.157
bonds (distance) P-C4' energy: -36.736
flat angles C4'-P-C4' energy: -32.982
flat angles P-C4'-P energy: -21.879
tors. eta vs tors. theta energy: -43.938
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -506.385366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.385366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.446220 (E_RNA)
where:
Base-Base interactions energy: -355.052
where: short stacking energy: -144.708
Base-Backbone interact. energy: 1.980
local terms energy: -154.374044
where:
bonds (distance) C4'-P energy: -32.505
bonds (distance) P-C4' energy: -26.221
flat angles C4'-P-C4' energy: -31.955
flat angles P-C4'-P energy: -21.019
tors. eta vs tors. theta energy: -42.674
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -500.728822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.728822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.101112 (E_RNA)
where:
Base-Base interactions energy: -347.495
where: short stacking energy: -138.734
Base-Backbone interact. energy: -0.512
local terms energy: -153.094629
where:
bonds (distance) C4'-P energy: -26.708
bonds (distance) P-C4' energy: -33.187
flat angles C4'-P-C4' energy: -33.450
flat angles P-C4'-P energy: -16.206
tors. eta vs tors. theta energy: -43.544
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -496.953267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.953267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.184591 (E_RNA)
where:
Base-Base interactions energy: -346.261
where: short stacking energy: -130.851
Base-Backbone interact. energy: -1.845
local terms energy: -150.079061
where:
bonds (distance) C4'-P energy: -25.913
bonds (distance) P-C4' energy: -33.316
flat angles C4'-P-C4' energy: -39.035
flat angles P-C4'-P energy: -12.046
tors. eta vs tors. theta energy: -39.769
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: 4
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -478.878628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.878628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.303296 (E_RNA)
where:
Base-Base interactions energy: -329.999
where: short stacking energy: -120.868
Base-Backbone interact. energy: -0.545
local terms energy: -148.759318
where:
bonds (distance) C4'-P energy: -31.775
bonds (distance) P-C4' energy: -29.254
flat angles C4'-P-C4' energy: -35.233
flat angles P-C4'-P energy: -13.723
tors. eta vs tors. theta energy: -38.774
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -454.459772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.459772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.920220 (E_RNA)
where:
Base-Base interactions energy: -327.153
where: short stacking energy: -125.646
Base-Backbone interact. energy: 4.076
local terms energy: -131.843884
where:
bonds (distance) C4'-P energy: -21.723
bonds (distance) P-C4' energy: -25.685
flat angles C4'-P-C4' energy: -27.992
flat angles P-C4'-P energy: -21.576
tors. eta vs tors. theta energy: -34.867
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: 8
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -398.036453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.036453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.802155 (E_RNA)
where:
Base-Base interactions energy: -273.366
where: short stacking energy: -93.139
Base-Backbone interact. energy: -1.171
local terms energy: -124.265320
where:
bonds (distance) C4'-P energy: -18.605
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -30.526
flat angles P-C4'-P energy: -23.572
tors. eta vs tors. theta energy: -22.008
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -552.271776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.271776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.912075 (E_RNA)
where:
Base-Base interactions energy: -383.316
where: short stacking energy: -156.087
Base-Backbone interact. energy: -0.402
local terms energy: -169.193802
where:
bonds (distance) C4'-P energy: -34.392
bonds (distance) P-C4' energy: -31.895
flat angles C4'-P-C4' energy: -37.296
flat angles P-C4'-P energy: -24.452
tors. eta vs tors. theta energy: -41.159
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: 1
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -541.836918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.836918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.241556 (E_RNA)
where:
Base-Base interactions energy: -377.987
where: short stacking energy: -149.859
Base-Backbone interact. energy: -0.547
local terms energy: -163.707506
where:
bonds (distance) C4'-P energy: -26.726
bonds (distance) P-C4' energy: -39.397
flat angles C4'-P-C4' energy: -36.246
flat angles P-C4'-P energy: -21.946
tors. eta vs tors. theta energy: -39.392
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: 3, replica: 2
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -537.491745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.491745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.653160 (E_RNA)
where:
Base-Base interactions energy: -371.815
where: short stacking energy: -151.639
Base-Backbone interact. energy: -0.948
local terms energy: -164.890355
where:
bonds (distance) C4'-P energy: -34.251
bonds (distance) P-C4' energy: -33.213
flat angles C4'-P-C4' energy: -32.194
flat angles P-C4'-P energy: -21.042
tors. eta vs tors. theta energy: -44.191
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: 4, replica: 10
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -519.875264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.875264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.297652 (E_RNA)
where:
Base-Base interactions energy: -358.972
where: short stacking energy: -131.661
Base-Backbone interact. energy: -0.502
local terms energy: -160.823943
where:
bonds (distance) C4'-P energy: -30.414
bonds (distance) P-C4' energy: -35.514
flat angles C4'-P-C4' energy: -33.593
flat angles P-C4'-P energy: -25.706
tors. eta vs tors. theta energy: -35.597
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: 5
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -522.140208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.140208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.492478 (E_RNA)
where:
Base-Base interactions energy: -350.531
where: short stacking energy: -150.572
Base-Backbone interact. energy: -0.420
local terms energy: -172.541408
where:
bonds (distance) C4'-P energy: -30.834
bonds (distance) P-C4' energy: -35.889
flat angles C4'-P-C4' energy: -36.976
flat angles P-C4'-P energy: -26.937
tors. eta vs tors. theta energy: -41.906
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: 6, replica: 3
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -489.686292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.686292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.576003 (E_RNA)
where:
Base-Base interactions energy: -336.778
where: short stacking energy: -136.153
Base-Backbone interact. energy: -0.154
local terms energy: -153.643918
where:
bonds (distance) C4'-P energy: -30.976
bonds (distance) P-C4' energy: -29.627
flat angles C4'-P-C4' energy: -33.681
flat angles P-C4'-P energy: -16.672
tors. eta vs tors. theta energy: -42.689
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -478.353315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.353315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.561031 (E_RNA)
where:
Base-Base interactions energy: -322.530
where: short stacking energy: -124.788
Base-Backbone interact. energy: -0.607
local terms energy: -155.423819
where:
bonds (distance) C4'-P energy: -34.001
bonds (distance) P-C4' energy: -28.271
flat angles C4'-P-C4' energy: -34.336
flat angles P-C4'-P energy: -20.340
tors. eta vs tors. theta energy: -38.477
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: 9
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -471.709699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.709699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.230477 (E_RNA)
where:
Base-Base interactions energy: -323.801
where: short stacking energy: -133.862
Base-Backbone interact. energy: 0.247
local terms energy: -148.677033
where:
bonds (distance) C4'-P energy: -30.544
bonds (distance) P-C4' energy: -27.034
flat angles C4'-P-C4' energy: -32.540
flat angles P-C4'-P energy: -18.141
tors. eta vs tors. theta energy: -40.418
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: 9, replica: 6
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -454.909321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.909321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.218504 (E_RNA)
where:
Base-Base interactions energy: -309.278
where: short stacking energy: -122.185
Base-Backbone interact. energy: -2.260
local terms energy: -145.680745
where:
bonds (distance) C4'-P energy: -23.749
bonds (distance) P-C4' energy: -27.966
flat angles C4'-P-C4' energy: -34.270
flat angles P-C4'-P energy: -25.793
tors. eta vs tors. theta energy: -33.904
Dist. restrs. and SS energy: 2.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -447.395848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.395848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.811776 (E_RNA)
where:
Base-Base interactions energy: -291.476
where: short stacking energy: -113.655
Base-Backbone interact. energy: -1.682
local terms energy: -154.653483
where:
bonds (distance) C4'-P energy: -26.768
bonds (distance) P-C4' energy: -31.572
flat angles C4'-P-C4' energy: -33.804
flat angles P-C4'-P energy: -27.179
tors. eta vs tors. theta energy: -35.331
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: 381
Temperature: 0.900000
Total energy: -551.908057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.908057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.387620 (E_RNA)
where:
Base-Base interactions energy: -378.710
where: short stacking energy: -154.895
Base-Backbone interact. energy: -0.312
local terms energy: -173.365006
where:
bonds (distance) C4'-P energy: -29.096
bonds (distance) P-C4' energy: -36.245
flat angles C4'-P-C4' energy: -39.919
flat angles P-C4'-P energy: -27.891
tors. eta vs tors. theta energy: -40.214
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: 1
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -544.679965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.679965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.904294 (E_RNA)
where:
Base-Base interactions energy: -379.086
where: short stacking energy: -143.644
Base-Backbone interact. energy: 0.041
local terms energy: -165.859034
where:
bonds (distance) C4'-P energy: -33.914
bonds (distance) P-C4' energy: -32.578
flat angles C4'-P-C4' energy: -36.980
flat angles P-C4'-P energy: -22.267
tors. eta vs tors. theta energy: -40.121
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: 2
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -537.328663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.328663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.671370 (E_RNA)
where:
Base-Base interactions energy: -377.023
where: short stacking energy: -156.104
Base-Backbone interact. energy: 0.654
local terms energy: -161.302816
where:
bonds (distance) C4'-P energy: -26.205
bonds (distance) P-C4' energy: -26.863
flat angles C4'-P-C4' energy: -38.090
flat angles P-C4'-P energy: -25.396
tors. eta vs tors. theta energy: -44.749
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -512.113346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.113346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.517652 (E_RNA)
where:
Base-Base interactions energy: -357.136
where: short stacking energy: -149.561
Base-Backbone interact. energy: -0.345
local terms energy: -155.036623
where:
bonds (distance) C4'-P energy: -30.246
bonds (distance) P-C4' energy: -31.415
flat angles C4'-P-C4' energy: -31.665
flat angles P-C4'-P energy: -23.716
tors. eta vs tors. theta energy: -37.994
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: 10
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -520.440419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.440419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.820456 (E_RNA)
where:
Base-Base interactions energy: -361.545
where: short stacking energy: -140.771
Base-Backbone interact. energy: -1.092
local terms energy: -158.183425
where:
bonds (distance) C4'-P energy: -26.554
bonds (distance) P-C4' energy: -29.935
flat angles C4'-P-C4' energy: -34.129
flat angles P-C4'-P energy: -26.856
tors. eta vs tors. theta energy: -40.710
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: 3
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -496.709065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.709065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.745189 (E_RNA)
where:
Base-Base interactions energy: -340.631
where: short stacking energy: -129.797
Base-Backbone interact. energy: -0.533
local terms energy: -156.581208
where:
bonds (distance) C4'-P energy: -24.132
bonds (distance) P-C4' energy: -36.099
flat angles C4'-P-C4' energy: -34.409
flat angles P-C4'-P energy: -28.245
tors. eta vs tors. theta energy: -33.695
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: 4
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -493.010439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.010439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.620375 (E_RNA)
where:
Base-Base interactions energy: -345.052
where: short stacking energy: -136.424
Base-Backbone interact. energy: 0.140
local terms energy: -148.708822
where:
bonds (distance) C4'-P energy: -30.369
bonds (distance) P-C4' energy: -29.281
flat angles C4'-P-C4' energy: -33.556
flat angles P-C4'-P energy: -16.535
tors. eta vs tors. theta energy: -38.968
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: 6
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -462.868281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.868281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.059925 (E_RNA)
where:
Base-Base interactions energy: -340.471
where: short stacking energy: -133.229
Base-Backbone interact. energy: 5.118
local terms energy: -127.706710
where:
bonds (distance) C4'-P energy: -27.348
bonds (distance) P-C4' energy: -31.091
flat angles C4'-P-C4' energy: -24.135
flat angles P-C4'-P energy: -14.574
tors. eta vs tors. theta energy: -30.559
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: 9
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -462.748613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.748613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.042866 (E_RNA)
where:
Base-Base interactions energy: -312.118
where: short stacking energy: -125.724
Base-Backbone interact. energy: -0.199
local terms energy: -152.725291
where:
bonds (distance) C4'-P energy: -36.561
bonds (distance) P-C4' energy: -26.970
flat angles C4'-P-C4' energy: -31.703
flat angles P-C4'-P energy: -23.328
tors. eta vs tors. theta energy: -34.163
Dist. restrs. and SS energy: 2.294 (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: 8
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -419.871703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.871703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.162685 (E_RNA)
where:
Base-Base interactions energy: -286.133
where: short stacking energy: -105.939
Base-Backbone interact. energy: -1.773
local terms energy: -133.256667
where:
bonds (distance) C4'-P energy: -29.711
bonds (distance) P-C4' energy: -29.304
flat angles C4'-P-C4' energy: -31.317
flat angles P-C4'-P energy: -17.428
tors. eta vs tors. theta energy: -25.497
Dist. restrs. and SS energy: 1.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -555.589352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.589352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.012154 (E_RNA)
where:
Base-Base interactions energy: -388.038
where: short stacking energy: -152.034
Base-Backbone interact. energy: -2.746
local terms energy: -165.228003
where:
bonds (distance) C4'-P energy: -32.642
bonds (distance) P-C4' energy: -29.040
flat angles C4'-P-C4' energy: -37.675
flat angles P-C4'-P energy: -19.179
tors. eta vs tors. theta energy: -46.693
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: 1
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -549.594781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.594781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.986202 (E_RNA)
where:
Base-Base interactions energy: -382.893
where: short stacking energy: -140.660
Base-Backbone interact. energy: -1.314
local terms energy: -165.778956
where:
bonds (distance) C4'-P energy: -25.712
bonds (distance) P-C4' energy: -37.511
flat angles C4'-P-C4' energy: -37.296
flat angles P-C4'-P energy: -25.416
tors. eta vs tors. theta energy: -39.843
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -540.694710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.694710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.996635 (E_RNA)
where:
Base-Base interactions energy: -368.705
where: short stacking energy: -151.768
Base-Backbone interact. energy: 0.429
local terms energy: -173.720872
where:
bonds (distance) C4'-P energy: -32.752
bonds (distance) P-C4' energy: -34.367
flat angles C4'-P-C4' energy: -39.586
flat angles P-C4'-P energy: -23.339
tors. eta vs tors. theta energy: -43.677
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: 4, replica: 5
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -512.778032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.778032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.224986 (E_RNA)
where:
Base-Base interactions energy: -355.510
where: short stacking energy: -139.909
Base-Backbone interact. energy: 2.007
local terms energy: -159.721897
where:
bonds (distance) C4'-P energy: -35.002
bonds (distance) P-C4' energy: -32.031
flat angles C4'-P-C4' energy: -34.664
flat angles P-C4'-P energy: -14.150
tors. eta vs tors. theta energy: -43.875
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: 5, replica: 10
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -499.588748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.588748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.359856 (E_RNA)
where:
Base-Base interactions energy: -346.399
where: short stacking energy: -133.904
Base-Backbone interact. energy: -0.451
local terms energy: -153.509118
where:
bonds (distance) C4'-P energy: -26.677
bonds (distance) P-C4' energy: -36.710
flat angles C4'-P-C4' energy: -28.126
flat angles P-C4'-P energy: -19.608
tors. eta vs tors. theta energy: -42.389
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: 6, replica: 3
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -476.109216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.109216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.480862 (E_RNA)
where:
Base-Base interactions energy: -323.553
where: short stacking energy: -123.400
Base-Backbone interact. energy: -0.689
local terms energy: -152.238403
where:
bonds (distance) C4'-P energy: -28.113
bonds (distance) P-C4' energy: -28.461
flat angles C4'-P-C4' energy: -34.042
flat angles P-C4'-P energy: -20.914
tors. eta vs tors. theta energy: -40.708
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: 6
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -479.849869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.849869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.304975 (E_RNA)
where:
Base-Base interactions energy: -336.315
where: short stacking energy: -130.522
Base-Backbone interact. energy: -0.109
local terms energy: -143.881049
where:
bonds (distance) C4'-P energy: -24.860
bonds (distance) P-C4' energy: -27.133
flat angles C4'-P-C4' energy: -31.066
flat angles P-C4'-P energy: -24.421
tors. eta vs tors. theta energy: -36.400
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: 382
Temperature: 1.250000
Total energy: -452.239748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.239748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.552193 (E_RNA)
where:
Base-Base interactions energy: -320.448
where: short stacking energy: -125.615
Base-Backbone interact. energy: -0.036
local terms energy: -132.067673
where:
bonds (distance) C4'-P energy: -20.419
bonds (distance) P-C4' energy: -23.852
flat angles C4'-P-C4' energy: -33.889
flat angles P-C4'-P energy: -20.356
tors. eta vs tors. theta energy: -33.552
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: 8
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -424.665926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.665926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.233666 (E_RNA)
where:
Base-Base interactions energy: -291.918
where: short stacking energy: -108.709
Base-Backbone interact. energy: -0.454
local terms energy: -132.861271
where:
bonds (distance) C4'-P energy: -30.216
bonds (distance) P-C4' energy: -27.656
flat angles C4'-P-C4' energy: -30.625
flat angles P-C4'-P energy: -22.496
tors. eta vs tors. theta energy: -21.868
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -455.108423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.108423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.636490 (E_RNA)
where:
Base-Base interactions energy: -313.835
where: short stacking energy: -129.722
Base-Backbone interact. energy: -1.040
local terms energy: -142.760866
where:
bonds (distance) C4'-P energy: -22.289
bonds (distance) P-C4' energy: -32.822
flat angles C4'-P-C4' energy: -27.228
flat angles P-C4'-P energy: -21.184
tors. eta vs tors. theta energy: -39.239
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -565.520865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.520865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.704814 (E_RNA)
where:
Base-Base interactions energy: -394.635
where: short stacking energy: -167.172
Base-Backbone interact. energy: -1.569
local terms energy: -169.500715
where:
bonds (distance) C4'-P energy: -20.883
bonds (distance) P-C4' energy: -37.339
flat angles C4'-P-C4' energy: -40.039
flat angles P-C4'-P energy: -25.591
tors. eta vs tors. theta energy: -45.648
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: 2
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -531.860375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.860375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.026536 (E_RNA)
where:
Base-Base interactions energy: -371.040
where: short stacking energy: -156.582
Base-Backbone interact. energy: -0.835
local terms energy: -160.151692
where:
bonds (distance) C4'-P energy: -25.947
bonds (distance) P-C4' energy: -31.238
flat angles C4'-P-C4' energy: -37.736
flat angles P-C4'-P energy: -22.115
tors. eta vs tors. theta energy: -43.115
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: 1
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -537.458686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.458686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.236051 (E_RNA)
where:
Base-Base interactions energy: -374.488
where: short stacking energy: -146.642
Base-Backbone interact. energy: -0.449
local terms energy: -163.299333
where:
bonds (distance) C4'-P energy: -31.314
bonds (distance) P-C4' energy: -32.652
flat angles C4'-P-C4' energy: -36.215
flat angles P-C4'-P energy: -22.747
tors. eta vs tors. theta energy: -40.372
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -527.815817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.815817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.375979 (E_RNA)
where:
Base-Base interactions energy: -350.355
where: short stacking energy: -144.185
Base-Backbone interact. energy: -0.351
local terms energy: -177.669781
where:
bonds (distance) C4'-P energy: -35.473
bonds (distance) P-C4' energy: -36.169
flat angles C4'-P-C4' energy: -36.228
flat angles P-C4'-P energy: -22.309
tors. eta vs tors. theta energy: -47.491
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: 10
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -518.821873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.821873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.559008 (E_RNA)
where:
Base-Base interactions energy: -372.955
where: short stacking energy: -145.704
Base-Backbone interact. energy: 0.710
local terms energy: -147.313550
where:
bonds (distance) C4'-P energy: -30.221
bonds (distance) P-C4' energy: -32.466
flat angles C4'-P-C4' energy: -34.421
flat angles P-C4'-P energy: -9.673
tors. eta vs tors. theta energy: -40.533
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -490.643249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.643249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.197715 (E_RNA)
where:
Base-Base interactions energy: -347.254
where: short stacking energy: -134.941
Base-Backbone interact. energy: 1.024
local terms energy: -144.968006
where:
bonds (distance) C4'-P energy: -29.933
bonds (distance) P-C4' energy: -26.563
flat angles C4'-P-C4' energy: -29.819
flat angles P-C4'-P energy: -17.975
tors. eta vs tors. theta energy: -40.678
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -459.323175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.323175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.655340 (E_RNA)
where:
Base-Base interactions energy: -312.914
where: short stacking energy: -120.023
Base-Backbone interact. energy: 1.118
local terms energy: -147.859112
where:
bonds (distance) C4'-P energy: -33.646
bonds (distance) P-C4' energy: -35.231
flat angles C4'-P-C4' energy: -27.670
flat angles P-C4'-P energy: -22.952
tors. eta vs tors. theta energy: -28.360
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: 4
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -466.837925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.837925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.112147 (E_RNA)
where:
Base-Base interactions energy: -318.510
where: short stacking energy: -124.691
Base-Backbone interact. energy: -1.100
local terms energy: -147.502038
where:
bonds (distance) C4'-P energy: -24.464
bonds (distance) P-C4' energy: -30.818
flat angles C4'-P-C4' energy: -38.442
flat angles P-C4'-P energy: -18.871
tors. eta vs tors. theta energy: -34.907
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: 9, replica: 8
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -422.080980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.080980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.625795 (E_RNA)
where:
Base-Base interactions energy: -287.081
where: short stacking energy: -118.270
Base-Backbone interact. energy: -0.687
local terms energy: -134.857757
where:
bonds (distance) C4'-P energy: -26.382
bonds (distance) P-C4' energy: -27.417
flat angles C4'-P-C4' energy: -28.274
flat angles P-C4'-P energy: -14.023
tors. eta vs tors. theta energy: -38.761
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: 9
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -438.702746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.702746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.371773 (E_RNA)
where:
Base-Base interactions energy: -301.557
where: short stacking energy: -117.682
Base-Backbone interact. energy: -0.722
local terms energy: -137.092404
where:
bonds (distance) C4'-P energy: -23.392
bonds (distance) P-C4' energy: -27.115
flat angles C4'-P-C4' energy: -33.266
flat angles P-C4'-P energy: -17.828
tors. eta vs tors. theta energy: -35.491
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: 7
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -576.074974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.074974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.623127 (E_RNA)
where:
Base-Base interactions energy: -402.772
where: short stacking energy: -170.887
Base-Backbone interact. energy: -0.406
local terms energy: -173.445515
where:
bonds (distance) C4'-P energy: -26.593
bonds (distance) P-C4' energy: -34.420
flat angles C4'-P-C4' energy: -42.014
flat angles P-C4'-P energy: -26.210
tors. eta vs tors. theta energy: -44.208
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -557.070041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.070041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.641171 (E_RNA)
where:
Base-Base interactions energy: -380.967
where: short stacking energy: -153.954
Base-Backbone interact. energy: -0.156
local terms energy: -176.518432
where:
bonds (distance) C4'-P energy: -33.589
bonds (distance) P-C4' energy: -30.216
flat angles C4'-P-C4' energy: -42.085
flat angles P-C4'-P energy: -22.980
tors. eta vs tors. theta energy: -47.649
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -528.560614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.560614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.883651 (E_RNA)
where:
Base-Base interactions energy: -363.462
where: short stacking energy: -142.447
Base-Backbone interact. energy: -0.709
local terms energy: -164.712286
where:
bonds (distance) C4'-P energy: -39.067
bonds (distance) P-C4' energy: -26.724
flat angles C4'-P-C4' energy: -32.817
flat angles P-C4'-P energy: -25.883
tors. eta vs tors. theta energy: -40.221
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -517.369295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.369295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.474665 (E_RNA)
where:
Base-Base interactions energy: -360.898
where: short stacking energy: -145.728
Base-Backbone interact. energy: -0.768
local terms energy: -156.808750
where:
bonds (distance) C4'-P energy: -27.135
bonds (distance) P-C4' energy: -32.320
flat angles C4'-P-C4' energy: -30.191
flat angles P-C4'-P energy: -21.170
tors. eta vs tors. theta energy: -45.992
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -509.778560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.778560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.397362 (E_RNA)
where:
Base-Base interactions energy: -356.661
where: short stacking energy: -127.830
Base-Backbone interact. energy: -1.266
local terms energy: -152.470250
where:
bonds (distance) C4'-P energy: -28.985
bonds (distance) P-C4' energy: -30.165
flat angles C4'-P-C4' energy: -34.802
flat angles P-C4'-P energy: -22.896
tors. eta vs tors. theta energy: -35.622
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: 3
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -478.917050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.917050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.168066 (E_RNA)
where:
Base-Base interactions energy: -336.485
where: short stacking energy: -125.985
Base-Backbone interact. energy: -0.500
local terms energy: -142.183576
where:
bonds (distance) C4'-P energy: -26.567
bonds (distance) P-C4' energy: -32.509
flat angles C4'-P-C4' energy: -30.958
flat angles P-C4'-P energy: -17.052
tors. eta vs tors. theta energy: -35.097
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: 6
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -495.156606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.156606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.875617 (E_RNA)
where:
Base-Base interactions energy: -338.003
where: short stacking energy: -130.273
Base-Backbone interact. energy: 0.184
local terms energy: -158.056430
where:
bonds (distance) C4'-P energy: -36.651
bonds (distance) P-C4' energy: -34.933
flat angles C4'-P-C4' energy: -30.016
flat angles P-C4'-P energy: -22.555
tors. eta vs tors. theta energy: -33.901
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -467.511664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.511664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.617762 (E_RNA)
where:
Base-Base interactions energy: -326.040
where: short stacking energy: -135.402
Base-Backbone interact. energy: -0.117
local terms energy: -142.460329
where:
bonds (distance) C4'-P energy: -31.061
bonds (distance) P-C4' energy: -22.330
flat angles C4'-P-C4' energy: -34.151
flat angles P-C4'-P energy: -20.975
tors. eta vs tors. theta energy: -33.943
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: 9, replica: 9
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -464.137760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.137760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.954979 (E_RNA)
where:
Base-Base interactions energy: -321.770
where: short stacking energy: -121.650
Base-Backbone interact. energy: -1.268
local terms energy: -141.916755
where:
bonds (distance) C4'-P energy: -18.610
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -33.591
flat angles P-C4'-P energy: -23.300
tors. eta vs tors. theta energy: -37.786
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: 10, replica: 8
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -404.325050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.325050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.623447 (E_RNA)
where:
Base-Base interactions energy: -284.478
where: short stacking energy: -104.802
Base-Backbone interact. energy: 0.541
local terms energy: -120.686730
where:
bonds (distance) C4'-P energy: -28.825
bonds (distance) P-C4' energy: -32.297
flat angles C4'-P-C4' energy: -22.979
flat angles P-C4'-P energy: -9.384
tors. eta vs tors. theta energy: -27.202
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: 385
Temperature: 0.900000
Total energy: -569.508551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.508551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.962391 (E_RNA)
where:
Base-Base interactions energy: -390.148
where: short stacking energy: -156.163
Base-Backbone interact. energy: -0.762
local terms energy: -179.053014
where:
bonds (distance) C4'-P energy: -35.047
bonds (distance) P-C4' energy: -37.263
flat angles C4'-P-C4' energy: -36.806
flat angles P-C4'-P energy: -23.660
tors. eta vs tors. theta energy: -46.276
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: 2, replica: 2
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -544.044208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.044208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.384456 (E_RNA)
where:
Base-Base interactions energy: -377.334
where: short stacking energy: -147.351
Base-Backbone interact. energy: -1.083
local terms energy: -165.967792
where:
bonds (distance) C4'-P energy: -31.968
bonds (distance) P-C4' energy: -35.780
flat angles C4'-P-C4' energy: -32.622
flat angles P-C4'-P energy: -22.325
tors. eta vs tors. theta energy: -43.273
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: 3, replica: 1
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -545.117671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.117671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.390235 (E_RNA)
where:
Base-Base interactions energy: -387.021
where: short stacking energy: -156.702
Base-Backbone interact. energy: -1.335
local terms energy: -157.034620
where:
bonds (distance) C4'-P energy: -27.405
bonds (distance) P-C4' energy: -32.883
flat angles C4'-P-C4' energy: -32.519
flat angles P-C4'-P energy: -20.821
tors. eta vs tors. theta energy: -43.406
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -513.588580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.588580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.190898 (E_RNA)
where:
Base-Base interactions energy: -348.431
where: short stacking energy: -144.191
Base-Backbone interact. energy: -2.819
local terms energy: -162.940397
where:
bonds (distance) C4'-P energy: -26.868
bonds (distance) P-C4' energy: -34.690
flat angles C4'-P-C4' energy: -38.340
flat angles P-C4'-P energy: -21.877
tors. eta vs tors. theta energy: -41.166
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -516.698646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.698646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.235169 (E_RNA)
where:
Base-Base interactions energy: -367.723
where: short stacking energy: -141.058
Base-Backbone interact. energy: -0.677
local terms energy: -148.835368
where:
bonds (distance) C4'-P energy: -28.861
bonds (distance) P-C4' energy: -33.765
flat angles C4'-P-C4' energy: -29.676
flat angles P-C4'-P energy: -15.759
tors. eta vs tors. theta energy: -40.774
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: 6, replica: 6
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -492.368442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.368442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.039401 (E_RNA)
where:
Base-Base interactions energy: -338.123
where: short stacking energy: -140.576
Base-Backbone interact. energy: 2.237
local terms energy: -157.153787
where:
bonds (distance) C4'-P energy: -34.675
bonds (distance) P-C4' energy: -31.777
flat angles C4'-P-C4' energy: -35.784
flat angles P-C4'-P energy: -16.806
tors. eta vs tors. theta energy: -38.111
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: 7, replica: 3
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -478.785644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.785644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.384798 (E_RNA)
where:
Base-Base interactions energy: -336.379
where: short stacking energy: -145.613
Base-Backbone interact. energy: 0.189
local terms energy: -143.194921
where:
bonds (distance) C4'-P energy: -23.965
bonds (distance) P-C4' energy: -18.744
flat angles C4'-P-C4' energy: -29.602
flat angles P-C4'-P energy: -26.904
tors. eta vs tors. theta energy: -43.980
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -482.494467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.494467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.247971 (E_RNA)
where:
Base-Base interactions energy: -328.069
where: short stacking energy: -128.166
Base-Backbone interact. energy: -0.253
local terms energy: -154.925819
where:
bonds (distance) C4'-P energy: -28.362
bonds (distance) P-C4' energy: -28.169
flat angles C4'-P-C4' energy: -32.352
flat angles P-C4'-P energy: -27.784
tors. eta vs tors. theta energy: -38.259
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -462.742768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.742768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.592977 (E_RNA)
where:
Base-Base interactions energy: -321.305
where: short stacking energy: -120.113
Base-Backbone interact. energy: -1.336
local terms energy: -140.951180
where:
bonds (distance) C4'-P energy: -28.606
bonds (distance) P-C4' energy: -33.450
flat angles C4'-P-C4' energy: -29.643
flat angles P-C4'-P energy: -19.570
tors. eta vs tors. theta energy: -29.683
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: 10, replica: 8
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -437.146159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.146159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.665610 (E_RNA)
where:
Base-Base interactions energy: -320.731
where: short stacking energy: -110.219
Base-Backbone interact. energy: 0.330
local terms energy: -117.264097
where:
bonds (distance) C4'-P energy: -23.853
bonds (distance) P-C4' energy: -22.174
flat angles C4'-P-C4' energy: -26.986
flat angles P-C4'-P energy: -12.979
tors. eta vs tors. theta energy: -31.272
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: 2
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -533.756775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.756775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.148170 (E_RNA)
where:
Base-Base interactions energy: -364.768
where: short stacking energy: -145.743
Base-Backbone interact. energy: -0.954
local terms energy: -168.426264
where:
bonds (distance) C4'-P energy: -29.661
bonds (distance) P-C4' energy: -38.835
flat angles C4'-P-C4' energy: -36.310
flat angles P-C4'-P energy: -17.128
tors. eta vs tors. theta energy: -46.493
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -548.048105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.048105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.863944 (E_RNA)
where:
Base-Base interactions energy: -373.369
where: short stacking energy: -159.726
Base-Backbone interact. energy: 2.085
local terms energy: -177.579948
where:
bonds (distance) C4'-P energy: -31.110
bonds (distance) P-C4' energy: -36.508
flat angles C4'-P-C4' energy: -38.973
flat angles P-C4'-P energy: -24.031
tors. eta vs tors. theta energy: -46.956
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: 1
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -531.855680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.855680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.355982 (E_RNA)
where:
Base-Base interactions energy: -369.928
where: short stacking energy: -146.595
Base-Backbone interact. energy: 0.212
local terms energy: -162.640339
where:
bonds (distance) C4'-P energy: -32.927
bonds (distance) P-C4' energy: -30.935
flat angles C4'-P-C4' energy: -36.289
flat angles P-C4'-P energy: -24.807
tors. eta vs tors. theta energy: -37.684
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: 10
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -507.598301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.598301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.452591 (E_RNA)
where:
Base-Base interactions energy: -355.167
where: short stacking energy: -135.626
Base-Backbone interact. energy: 0.742
local terms energy: -155.027097
where:
bonds (distance) C4'-P energy: -28.599
bonds (distance) P-C4' energy: -34.318
flat angles C4'-P-C4' energy: -31.937
flat angles P-C4'-P energy: -18.554
tors. eta vs tors. theta energy: -41.619
Dist. restrs. and SS energy: 1.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -503.149822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.149822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.109212 (E_RNA)
where:
Base-Base interactions energy: -350.024
where: short stacking energy: -139.373
Base-Backbone interact. energy: 1.003
local terms energy: -155.087942
where:
bonds (distance) C4'-P energy: -29.449
bonds (distance) P-C4' energy: -32.139
flat angles C4'-P-C4' energy: -35.571
flat angles P-C4'-P energy: -19.408
tors. eta vs tors. theta energy: -38.521
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: 6, replica: 6
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -492.176895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.176895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.474374 (E_RNA)
where:
Base-Base interactions energy: -344.654
where: short stacking energy: -134.695
Base-Backbone interact. energy: 0.026
local terms energy: -147.846806
where:
bonds (distance) C4'-P energy: -27.845
bonds (distance) P-C4' energy: -33.183
flat angles C4'-P-C4' energy: -35.281
flat angles P-C4'-P energy: -15.149
tors. eta vs tors. theta energy: -36.388
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -466.785233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.785233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.482741 (E_RNA)
where:
Base-Base interactions energy: -309.450
where: short stacking energy: -109.319
Base-Backbone interact. energy: -2.342
local terms energy: -155.690534
where:
bonds (distance) C4'-P energy: -36.935
bonds (distance) P-C4' energy: -34.376
flat angles C4'-P-C4' energy: -28.012
flat angles P-C4'-P energy: -23.336
tors. eta vs tors. theta energy: -33.033
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -475.551340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.551340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.027136 (E_RNA)
where:
Base-Base interactions energy: -329.217
where: short stacking energy: -131.929
Base-Backbone interact. energy: -0.543
local terms energy: -146.267968
where:
bonds (distance) C4'-P energy: -30.215
bonds (distance) P-C4' energy: -27.452
flat angles C4'-P-C4' energy: -31.343
flat angles P-C4'-P energy: -19.905
tors. eta vs tors. theta energy: -37.353
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: 9, replica: 4
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -436.007157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.007157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.512666 (E_RNA)
where:
Base-Base interactions energy: -313.311
where: short stacking energy: -121.667
Base-Backbone interact. energy: -2.138
local terms energy: -121.063440
where:
bonds (distance) C4'-P energy: -25.022
bonds (distance) P-C4' energy: -19.962
flat angles C4'-P-C4' energy: -30.348
flat angles P-C4'-P energy: -9.022
tors. eta vs tors. theta energy: -36.710
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: 10, replica: 8
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -421.063176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.063176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.163938 (E_RNA)
where:
Base-Base interactions energy: -284.991
where: short stacking energy: -104.770
Base-Backbone interact. energy: -1.368
local terms energy: -135.804704
where:
bonds (distance) C4'-P energy: -30.001
bonds (distance) P-C4' energy: -28.684
flat angles C4'-P-C4' energy: -30.237
flat angles P-C4'-P energy: -15.325
tors. eta vs tors. theta energy: -31.557
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: 2
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -562.016749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.016749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.305712 (E_RNA)
where:
Base-Base interactions energy: -378.787
where: short stacking energy: -155.368
Base-Backbone interact. energy: 0.024
local terms energy: -183.542738
where:
bonds (distance) C4'-P energy: -36.451
bonds (distance) P-C4' energy: -35.766
flat angles C4'-P-C4' energy: -40.202
flat angles P-C4'-P energy: -28.934
tors. eta vs tors. theta energy: -42.190
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -536.532490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.532490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.035499 (E_RNA)
where:
Base-Base interactions energy: -361.170
where: short stacking energy: -130.858
Base-Backbone interact. energy: -0.806
local terms energy: -175.059513
where:
bonds (distance) C4'-P energy: -37.914
bonds (distance) P-C4' energy: -34.502
flat angles C4'-P-C4' energy: -35.009
flat angles P-C4'-P energy: -25.754
tors. eta vs tors. theta energy: -41.881
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -533.046037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.046037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.235305 (E_RNA)
where:
Base-Base interactions energy: -369.264
where: short stacking energy: -156.262
Base-Backbone interact. energy: 2.250
local terms energy: -166.220974
where:
bonds (distance) C4'-P energy: -27.105
bonds (distance) P-C4' energy: -35.003
flat angles C4'-P-C4' energy: -41.535
flat angles P-C4'-P energy: -19.191
tors. eta vs tors. theta energy: -43.387
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: 10
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -517.485743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.485743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.290259 (E_RNA)
where:
Base-Base interactions energy: -358.948
where: short stacking energy: -142.353
Base-Backbone interact. energy: 0.004
local terms energy: -160.346378
where:
bonds (distance) C4'-P energy: -33.847
bonds (distance) P-C4' energy: -33.820
flat angles C4'-P-C4' energy: -33.586
flat angles P-C4'-P energy: -19.686
tors. eta vs tors. theta energy: -39.408
Dist. restrs. and SS energy: 1.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -493.187369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.187369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.114101 (E_RNA)
where:
Base-Base interactions energy: -350.757
where: short stacking energy: -132.754
Base-Backbone interact. energy: -0.601
local terms energy: -142.755306
where:
bonds (distance) C4'-P energy: -24.783
bonds (distance) P-C4' energy: -32.084
flat angles C4'-P-C4' energy: -34.787
flat angles P-C4'-P energy: -17.283
tors. eta vs tors. theta energy: -33.818
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -503.933360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.933360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.164496 (E_RNA)
where:
Base-Base interactions energy: -349.063
where: short stacking energy: -141.436
Base-Backbone interact. energy: -1.328
local terms energy: -153.773434
where:
bonds (distance) C4'-P energy: -25.956
bonds (distance) P-C4' energy: -30.976
flat angles C4'-P-C4' energy: -34.931
flat angles P-C4'-P energy: -24.026
tors. eta vs tors. theta energy: -37.884
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -489.559014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.559014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.181148 (E_RNA)
where:
Base-Base interactions energy: -341.624
where: short stacking energy: -139.665
Base-Backbone interact. energy: -0.206
local terms energy: -148.351657
where:
bonds (distance) C4'-P energy: -31.309
bonds (distance) P-C4' energy: -29.627
flat angles C4'-P-C4' energy: -25.103
flat angles P-C4'-P energy: -20.068
tors. eta vs tors. theta energy: -42.245
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -468.428045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.428045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.121813 (E_RNA)
where:
Base-Base interactions energy: -320.331
where: short stacking energy: -127.046
Base-Backbone interact. energy: 1.102
local terms energy: -149.892952
where:
bonds (distance) C4'-P energy: -33.230
bonds (distance) P-C4' energy: -27.409
flat angles C4'-P-C4' energy: -31.808
flat angles P-C4'-P energy: -22.624
tors. eta vs tors. theta energy: -34.823
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: 9, replica: 4
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -440.760609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.760609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.298962 (E_RNA)
where:
Base-Base interactions energy: -316.708
where: short stacking energy: -114.878
Base-Backbone interact. energy: -1.165
local terms energy: -123.425911
where:
bonds (distance) C4'-P energy: -23.820
bonds (distance) P-C4' energy: -24.882
flat angles C4'-P-C4' energy: -26.476
flat angles P-C4'-P energy: -19.406
tors. eta vs tors. theta energy: -28.841
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: 10, replica: 8
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -435.314575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.314575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.030481 (E_RNA)
where:
Base-Base interactions energy: -308.145
where: short stacking energy: -127.050
Base-Backbone interact. energy: -1.168
local terms energy: -126.717482
where:
bonds (distance) C4'-P energy: -17.841
bonds (distance) P-C4' energy: -30.201
flat angles C4'-P-C4' energy: -19.791
flat angles P-C4'-P energy: -20.270
tors. eta vs tors. theta energy: -38.614
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: 1, replica: 2
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -547.444170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.444170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.050244 (E_RNA)
where:
Base-Base interactions energy: -382.251
where: short stacking energy: -154.964
Base-Backbone interact. energy: -0.393
local terms energy: -165.405350
where:
bonds (distance) C4'-P energy: -32.431
bonds (distance) P-C4' energy: -31.896
flat angles C4'-P-C4' energy: -33.365
flat angles P-C4'-P energy: -24.795
tors. eta vs tors. theta energy: -42.919
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: 1
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -545.304687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.304687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.902247 (E_RNA)
where:
Base-Base interactions energy: -386.260
where: short stacking energy: -147.645
Base-Backbone interact. energy: -1.023
local terms energy: -158.618650
where:
bonds (distance) C4'-P energy: -30.530
bonds (distance) P-C4' energy: -31.265
flat angles C4'-P-C4' energy: -37.600
flat angles P-C4'-P energy: -18.983
tors. eta vs tors. theta energy: -40.240
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: 3, replica: 10
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -535.454061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.454061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.177081 (E_RNA)
where:
Base-Base interactions energy: -374.591
where: short stacking energy: -148.901
Base-Backbone interact. energy: -1.222
local terms energy: -160.363788
where:
bonds (distance) C4'-P energy: -39.013
bonds (distance) P-C4' energy: -28.130
flat angles C4'-P-C4' energy: -35.286
flat angles P-C4'-P energy: -19.156
tors. eta vs tors. theta energy: -38.779
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -516.843564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.843564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.592187 (E_RNA)
where:
Base-Base interactions energy: -362.768
where: short stacking energy: -136.443
Base-Backbone interact. energy: -1.958
local terms energy: -152.865400
where:
bonds (distance) C4'-P energy: -29.006
bonds (distance) P-C4' energy: -31.714
flat angles C4'-P-C4' energy: -36.388
flat angles P-C4'-P energy: -16.355
tors. eta vs tors. theta energy: -39.403
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: 5, replica: 5
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -509.432557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.432557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.651101 (E_RNA)
where:
Base-Base interactions energy: -358.452
where: short stacking energy: -139.139
Base-Backbone interact. energy: -0.285
local terms energy: -150.914081
where:
bonds (distance) C4'-P energy: -33.233
bonds (distance) P-C4' energy: -20.017
flat angles C4'-P-C4' energy: -33.997
flat angles P-C4'-P energy: -25.009
tors. eta vs tors. theta energy: -38.657
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: 6
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -482.852104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.852104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.723646 (E_RNA)
where:
Base-Base interactions energy: -331.461
where: short stacking energy: -136.294
Base-Backbone interact. energy: -0.242
local terms energy: -152.020793
where:
bonds (distance) C4'-P energy: -27.223
bonds (distance) P-C4' energy: -32.051
flat angles C4'-P-C4' energy: -33.292
flat angles P-C4'-P energy: -21.647
tors. eta vs tors. theta energy: -37.808
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: 7, replica: 3
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -492.123297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.123297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.842083 (E_RNA)
where:
Base-Base interactions energy: -340.373
where: short stacking energy: -137.376
Base-Backbone interact. energy: 1.381
local terms energy: -153.850092
where:
bonds (distance) C4'-P energy: -24.026
bonds (distance) P-C4' energy: -29.906
flat angles C4'-P-C4' energy: -37.907
flat angles P-C4'-P energy: -21.391
tors. eta vs tors. theta energy: -40.620
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -491.734333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.734333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.187530 (E_RNA)
where:
Base-Base interactions energy: -343.584
where: short stacking energy: -137.448
Base-Backbone interact. energy: -0.551
local terms energy: -148.052991
where:
bonds (distance) C4'-P energy: -29.524
bonds (distance) P-C4' energy: -27.731
flat angles C4'-P-C4' energy: -35.164
flat angles P-C4'-P energy: -19.707
tors. eta vs tors. theta energy: -35.927
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: 8
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -471.776823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.776823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.734371 (E_RNA)
where:
Base-Base interactions energy: -321.824
where: short stacking energy: -136.779
Base-Backbone interact. energy: 0.737
local terms energy: -151.646712
where:
bonds (distance) C4'-P energy: -31.682
bonds (distance) P-C4' energy: -27.543
flat angles C4'-P-C4' energy: -35.972
flat angles P-C4'-P energy: -23.544
tors. eta vs tors. theta energy: -32.906
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -437.151906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.151906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.621793 (E_RNA)
where:
Base-Base interactions energy: -314.242
where: short stacking energy: -121.377
Base-Backbone interact. energy: -0.562
local terms energy: -122.817927
where:
bonds (distance) C4'-P energy: -21.567
bonds (distance) P-C4' energy: -18.346
flat angles C4'-P-C4' energy: -27.760
flat angles P-C4'-P energy: -20.137
tors. eta vs tors. theta energy: -35.008
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: 2
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -544.316546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.316546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.019447 (E_RNA)
where:
Base-Base interactions energy: -392.159
where: short stacking energy: -154.353
Base-Backbone interact. energy: 1.134
local terms energy: -153.995160
where:
bonds (distance) C4'-P energy: -27.401
bonds (distance) P-C4' energy: -31.790
flat angles C4'-P-C4' energy: -35.957
flat angles P-C4'-P energy: -21.173
tors. eta vs tors. theta energy: -37.674
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: 1
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -554.239340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.239340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.590268 (E_RNA)
where:
Base-Base interactions energy: -396.688
where: short stacking energy: -158.136
Base-Backbone interact. energy: -1.575
local terms energy: -156.327226
where:
bonds (distance) C4'-P energy: -30.312
bonds (distance) P-C4' energy: -27.200
flat angles C4'-P-C4' energy: -35.102
flat angles P-C4'-P energy: -17.541
tors. eta vs tors. theta energy: -46.171
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -528.818463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.818463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.341811 (E_RNA)
where:
Base-Base interactions energy: -368.691
where: short stacking energy: -149.754
Base-Backbone interact. energy: 0.717
local terms energy: -161.368028
where:
bonds (distance) C4'-P energy: -31.930
bonds (distance) P-C4' energy: -28.611
flat angles C4'-P-C4' energy: -37.084
flat angles P-C4'-P energy: -21.082
tors. eta vs tors. theta energy: -42.662
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: 7
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -510.675457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.675457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.243562 (E_RNA)
where:
Base-Base interactions energy: -349.306
where: short stacking energy: -142.773
Base-Backbone interact. energy: -0.342
local terms energy: -161.595273
where:
bonds (distance) C4'-P energy: -35.134
bonds (distance) P-C4' energy: -25.778
flat angles C4'-P-C4' energy: -39.125
flat angles P-C4'-P energy: -20.893
tors. eta vs tors. theta energy: -40.666
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -499.031132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.031132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.618809 (E_RNA)
where:
Base-Base interactions energy: -350.135
where: short stacking energy: -137.235
Base-Backbone interact. energy: -0.908
local terms energy: -148.575788
where:
bonds (distance) C4'-P energy: -36.674
bonds (distance) P-C4' energy: -29.268
flat angles C4'-P-C4' energy: -25.309
flat angles P-C4'-P energy: -19.004
tors. eta vs tors. theta energy: -38.322
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -502.077408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.077408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.770532 (E_RNA)
where:
Base-Base interactions energy: -355.680
where: short stacking energy: -139.295
Base-Backbone interact. energy: 1.443
local terms energy: -148.533675
where:
bonds (distance) C4'-P energy: -27.649
bonds (distance) P-C4' energy: -25.719
flat angles C4'-P-C4' energy: -33.193
flat angles P-C4'-P energy: -17.752
tors. eta vs tors. theta energy: -44.221
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -485.133196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.133196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.596264 (E_RNA)
where:
Base-Base interactions energy: -334.818
where: short stacking energy: -134.737
Base-Backbone interact. energy: -0.261
local terms energy: -150.517546
where:
bonds (distance) C4'-P energy: -26.868
bonds (distance) P-C4' energy: -30.189
flat angles C4'-P-C4' energy: -31.754
flat angles P-C4'-P energy: -21.787
tors. eta vs tors. theta energy: -39.919
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: 8, replica: 9
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -453.895814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.895814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.712452 (E_RNA)
where:
Base-Base interactions energy: -313.321
where: short stacking energy: -114.571
Base-Backbone interact. energy: -0.688
local terms energy: -140.703657
where:
bonds (distance) C4'-P energy: -23.083
bonds (distance) P-C4' energy: -28.934
flat angles C4'-P-C4' energy: -29.501
flat angles P-C4'-P energy: -24.792
tors. eta vs tors. theta energy: -34.395
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: 9, replica: 8
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -465.917728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.917728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.522582 (E_RNA)
where:
Base-Base interactions energy: -319.046
where: short stacking energy: -128.597
Base-Backbone interact. energy: 0.114
local terms energy: -148.590925
where:
bonds (distance) C4'-P energy: -30.202
bonds (distance) P-C4' energy: -28.720
flat angles C4'-P-C4' energy: -36.073
flat angles P-C4'-P energy: -18.525
tors. eta vs tors. theta energy: -35.070
Dist. restrs. and SS energy: 1.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -416.865326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.865326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.112670 (E_RNA)
where:
Base-Base interactions energy: -283.246
where: short stacking energy: -107.599
Base-Backbone interact. energy: -1.825
local terms energy: -132.041832
where:
bonds (distance) C4'-P energy: -26.437
bonds (distance) P-C4' energy: -25.851
flat angles C4'-P-C4' energy: -29.765
flat angles P-C4'-P energy: -15.102
tors. eta vs tors. theta energy: -34.887
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: 1, replica: 1
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -557.177595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.177595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.503990 (E_RNA)
where:
Base-Base interactions energy: -389.417
where: short stacking energy: -163.801
Base-Backbone interact. energy: -1.113
local terms energy: -166.974157
where:
bonds (distance) C4'-P energy: -25.823
bonds (distance) P-C4' energy: -31.419
flat angles C4'-P-C4' energy: -39.550
flat angles P-C4'-P energy: -24.907
tors. eta vs tors. theta energy: -45.276
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -529.530210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.530210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.147034 (E_RNA)
where:
Base-Base interactions energy: -369.488
where: short stacking energy: -141.974
Base-Backbone interact. energy: -0.516
local terms energy: -160.143698
where:
bonds (distance) C4'-P energy: -31.730
bonds (distance) P-C4' energy: -33.090
flat angles C4'-P-C4' energy: -37.280
flat angles P-C4'-P energy: -19.967
tors. eta vs tors. theta energy: -38.076
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -525.191084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.191084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.521568 (E_RNA)
where:
Base-Base interactions energy: -355.851
where: short stacking energy: -140.771
Base-Backbone interact. energy: -1.780
local terms energy: -167.889999
where:
bonds (distance) C4'-P energy: -30.504
bonds (distance) P-C4' energy: -34.319
flat angles C4'-P-C4' energy: -30.436
flat angles P-C4'-P energy: -25.361
tors. eta vs tors. theta energy: -47.269
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: 7
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -519.069023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.069023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.559356 (E_RNA)
where:
Base-Base interactions energy: -367.956
where: short stacking energy: -152.087
Base-Backbone interact. energy: -1.444
local terms energy: -150.159292
where:
bonds (distance) C4'-P energy: -27.853
bonds (distance) P-C4' energy: -32.792
flat angles C4'-P-C4' energy: -29.283
flat angles P-C4'-P energy: -22.139
tors. eta vs tors. theta energy: -38.091
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: 5
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -502.483280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.483280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.888309 (E_RNA)
where:
Base-Base interactions energy: -348.754
where: short stacking energy: -127.470
Base-Backbone interact. energy: -2.242
local terms energy: -151.891757
where:
bonds (distance) C4'-P energy: -32.034
bonds (distance) P-C4' energy: -38.129
flat angles C4'-P-C4' energy: -28.470
flat angles P-C4'-P energy: -16.269
tors. eta vs tors. theta energy: -36.989
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -488.839736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.839736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.301764 (E_RNA)
where:
Base-Base interactions energy: -344.761
where: short stacking energy: -140.145
Base-Backbone interact. energy: -1.127
local terms energy: -143.413641
where:
bonds (distance) C4'-P energy: -29.450
bonds (distance) P-C4' energy: -32.667
flat angles C4'-P-C4' energy: -31.704
flat angles P-C4'-P energy: -13.278
tors. eta vs tors. theta energy: -36.315
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: 390
Temperature: 1.200000
Total energy: -479.223773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.223773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.094541 (E_RNA)
where:
Base-Base interactions energy: -341.093
where: short stacking energy: -135.988
Base-Backbone interact. energy: -0.904
local terms energy: -138.097297
where:
bonds (distance) C4'-P energy: -18.878
bonds (distance) P-C4' energy: -20.610
flat angles C4'-P-C4' energy: -33.214
flat angles P-C4'-P energy: -25.674
tors. eta vs tors. theta energy: -39.721
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -470.175848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.175848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.247244 (E_RNA)
where:
Base-Base interactions energy: -320.336
where: short stacking energy: -121.253
Base-Backbone interact. energy: -0.680
local terms energy: -150.231161
where:
bonds (distance) C4'-P energy: -30.607
bonds (distance) P-C4' energy: -33.351
flat angles C4'-P-C4' energy: -31.439
flat angles P-C4'-P energy: -21.097
tors. eta vs tors. theta energy: -33.737
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -458.245866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.245866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.721337 (E_RNA)
where:
Base-Base interactions energy: -331.039
where: short stacking energy: -128.168
Base-Backbone interact. energy: -0.993
local terms energy: -126.690089
where:
bonds (distance) C4'-P energy: -18.462
bonds (distance) P-C4' energy: -27.102
flat angles C4'-P-C4' energy: -30.334
flat angles P-C4'-P energy: -18.145
tors. eta vs tors. theta energy: -32.648
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -422.136928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.136928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.937946 (E_RNA)
where:
Base-Base interactions energy: -290.118
where: short stacking energy: -107.271
Base-Backbone interact. energy: -1.324
local terms energy: -133.495320
where:
bonds (distance) C4'-P energy: -27.585
bonds (distance) P-C4' energy: -28.526
flat angles C4'-P-C4' energy: -29.407
flat angles P-C4'-P energy: -20.132
tors. eta vs tors. theta energy: -27.845
Dist. restrs. and SS energy: 2.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -561.102617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.102617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.713652 (E_RNA)
where:
Base-Base interactions energy: -387.767
where: short stacking energy: -152.325
Base-Backbone interact. energy: -0.890
local terms energy: -173.056482
where:
bonds (distance) C4'-P energy: -27.573
bonds (distance) P-C4' energy: -38.828
flat angles C4'-P-C4' energy: -39.353
flat angles P-C4'-P energy: -23.098
tors. eta vs tors. theta energy: -44.204
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: 10
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -533.548243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.548243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.041652 (E_RNA)
where:
Base-Base interactions energy: -371.405
where: short stacking energy: -150.432
Base-Backbone interact. energy: -0.923
local terms energy: -161.714178
where:
bonds (distance) C4'-P energy: -36.251
bonds (distance) P-C4' energy: -28.758
flat angles C4'-P-C4' energy: -30.806
flat angles P-C4'-P energy: -25.836
tors. eta vs tors. theta energy: -40.063
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: 2
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -526.883574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.883574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.555687 (E_RNA)
where:
Base-Base interactions energy: -352.275
where: short stacking energy: -141.080
Base-Backbone interact. energy: -0.546
local terms energy: -174.735587
where:
bonds (distance) C4'-P energy: -39.688
bonds (distance) P-C4' energy: -34.795
flat angles C4'-P-C4' energy: -34.051
flat angles P-C4'-P energy: -25.972
tors. eta vs tors. theta energy: -40.230
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -516.373419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.373419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.643712 (E_RNA)
where:
Base-Base interactions energy: -361.285
where: short stacking energy: -144.838
Base-Backbone interact. energy: 1.338
local terms energy: -156.697010
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -33.652
flat angles C4'-P-C4' energy: -32.910
flat angles P-C4'-P energy: -22.102
tors. eta vs tors. theta energy: -40.829
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -513.450141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.450141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.659491 (E_RNA)
where:
Base-Base interactions energy: -356.665
where: short stacking energy: -151.394
Base-Backbone interact. energy: -0.458
local terms energy: -157.535852
where:
bonds (distance) C4'-P energy: -26.028
bonds (distance) P-C4' energy: -35.884
flat angles C4'-P-C4' energy: -29.999
flat angles P-C4'-P energy: -25.595
tors. eta vs tors. theta energy: -40.030
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -508.725000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.725000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.597827 (E_RNA)
where:
Base-Base interactions energy: -348.804
where: short stacking energy: -133.157
Base-Backbone interact. energy: -0.595
local terms energy: -160.198941
where:
bonds (distance) C4'-P energy: -31.111
bonds (distance) P-C4' energy: -29.812
flat angles C4'-P-C4' energy: -39.346
flat angles P-C4'-P energy: -24.927
tors. eta vs tors. theta energy: -35.003
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: 7, replica: 6
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -491.084347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.084347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.570886 (E_RNA)
where:
Base-Base interactions energy: -330.819
where: short stacking energy: -136.955
Base-Backbone interact. energy: -0.969
local terms energy: -159.782640
where:
bonds (distance) C4'-P energy: -31.230
bonds (distance) P-C4' energy: -27.979
flat angles C4'-P-C4' energy: -37.675
flat angles P-C4'-P energy: -23.004
tors. eta vs tors. theta energy: -39.895
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -469.013379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.013379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.438862 (E_RNA)
where:
Base-Base interactions energy: -324.083
where: short stacking energy: -117.098
Base-Backbone interact. energy: 0.141
local terms energy: -145.496980
where:
bonds (distance) C4'-P energy: -26.696
bonds (distance) P-C4' energy: -33.146
flat angles C4'-P-C4' energy: -30.746
flat angles P-C4'-P energy: -21.498
tors. eta vs tors. theta energy: -33.411
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -435.825734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.825734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.351475 (E_RNA)
where:
Base-Base interactions energy: -294.625
where: short stacking energy: -114.310
Base-Backbone interact. energy: -1.479
local terms energy: -140.247303
where:
bonds (distance) C4'-P energy: -26.322
bonds (distance) P-C4' energy: -32.614
flat angles C4'-P-C4' energy: -35.914
flat angles P-C4'-P energy: -13.557
tors. eta vs tors. theta energy: -31.840
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -418.560813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.560813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.940341 (E_RNA)
where:
Base-Base interactions energy: -293.085
where: short stacking energy: -104.170
Base-Backbone interact. energy: 0.578
local terms energy: -126.434209
where:
bonds (distance) C4'-P energy: -27.889
bonds (distance) P-C4' energy: -26.093
flat angles C4'-P-C4' energy: -27.049
flat angles P-C4'-P energy: -22.180
tors. eta vs tors. theta energy: -23.223
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -561.263903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.263903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.606811 (E_RNA)
where:
Base-Base interactions energy: -386.026
where: short stacking energy: -149.387
Base-Backbone interact. energy: -4.271
local terms energy: -171.309035
where:
bonds (distance) C4'-P energy: -29.044
bonds (distance) P-C4' energy: -34.467
flat angles C4'-P-C4' energy: -36.926
flat angles P-C4'-P energy: -26.610
tors. eta vs tors. theta energy: -44.262
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -522.774632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.774632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.294036 (E_RNA)
where:
Base-Base interactions energy: -367.674
where: short stacking energy: -158.131
Base-Backbone interact. energy: -0.232
local terms energy: -155.387453
where:
bonds (distance) C4'-P energy: -28.951
bonds (distance) P-C4' energy: -29.410
flat angles C4'-P-C4' energy: -34.429
flat angles P-C4'-P energy: -20.548
tors. eta vs tors. theta energy: -42.050
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: 3, replica: 5
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -528.122953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.122953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.375229 (E_RNA)
where:
Base-Base interactions energy: -353.006
where: short stacking energy: -147.799
Base-Backbone interact. energy: -0.663
local terms energy: -174.706620
where:
bonds (distance) C4'-P energy: -34.255
bonds (distance) P-C4' energy: -38.012
flat angles C4'-P-C4' energy: -34.412
flat angles P-C4'-P energy: -24.794
tors. eta vs tors. theta energy: -43.234
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -522.196701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.196701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.846248 (E_RNA)
where:
Base-Base interactions energy: -356.833
where: short stacking energy: -145.291
Base-Backbone interact. energy: -0.843
local terms energy: -165.169905
where:
bonds (distance) C4'-P energy: -33.532
bonds (distance) P-C4' energy: -30.154
flat angles C4'-P-C4' energy: -40.855
flat angles P-C4'-P energy: -19.781
tors. eta vs tors. theta energy: -40.848
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -511.773533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.773533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.654540 (E_RNA)
where:
Base-Base interactions energy: -359.591
where: short stacking energy: -144.017
Base-Backbone interact. energy: -0.620
local terms energy: -152.444143
where:
bonds (distance) C4'-P energy: -26.890
bonds (distance) P-C4' energy: -24.813
flat angles C4'-P-C4' energy: -35.409
flat angles P-C4'-P energy: -25.036
tors. eta vs tors. theta energy: -40.296
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: 6, replica: 7
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -505.693733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.693733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.929442 (E_RNA)
where:
Base-Base interactions energy: -345.062
where: short stacking energy: -138.282
Base-Backbone interact. energy: 0.108
local terms energy: -160.976003
where:
bonds (distance) C4'-P energy: -28.812
bonds (distance) P-C4' energy: -35.425
flat angles C4'-P-C4' energy: -31.041
flat angles P-C4'-P energy: -22.581
tors. eta vs tors. theta energy: -43.116
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -475.389941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.389941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.797224 (E_RNA)
where:
Base-Base interactions energy: -341.730
where: short stacking energy: -130.623
Base-Backbone interact. energy: 0.040
local terms energy: -134.107410
where:
bonds (distance) C4'-P energy: -21.983
bonds (distance) P-C4' energy: -24.287
flat angles C4'-P-C4' energy: -31.025
flat angles P-C4'-P energy: -22.971
tors. eta vs tors. theta energy: -33.840
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: 6
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -480.421990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.421990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.230406 (E_RNA)
where:
Base-Base interactions energy: -344.622
where: short stacking energy: -144.087
Base-Backbone interact. energy: -0.534
local terms energy: -136.074362
where:
bonds (distance) C4'-P energy: -27.289
bonds (distance) P-C4' energy: -22.361
flat angles C4'-P-C4' energy: -27.593
flat angles P-C4'-P energy: -15.798
tors. eta vs tors. theta energy: -43.032
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: 9
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -444.246749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.246749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.427108 (E_RNA)
where:
Base-Base interactions energy: -308.493
where: short stacking energy: -122.671
Base-Backbone interact. energy: 0.377
local terms energy: -136.311087
where:
bonds (distance) C4'-P energy: -23.715
bonds (distance) P-C4' energy: -24.065
flat angles C4'-P-C4' energy: -25.060
flat angles P-C4'-P energy: -27.501
tors. eta vs tors. theta energy: -35.970
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: 10, replica: 4
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -416.713212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.713212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.612628 (E_RNA)
where:
Base-Base interactions energy: -293.557
where: short stacking energy: -115.266
Base-Backbone interact. energy: 0.972
local terms energy: -127.028220
where:
bonds (distance) C4'-P energy: -18.903
bonds (distance) P-C4' energy: -27.774
flat angles C4'-P-C4' energy: -31.565
flat angles P-C4'-P energy: -21.939
tors. eta vs tors. theta energy: -26.846
Dist. restrs. and SS energy: 2.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -557.889979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.889979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.551296 (E_RNA)
where:
Base-Base interactions energy: -387.793
where: short stacking energy: -160.784
Base-Backbone interact. energy: 1.831
local terms energy: -172.589675
where:
bonds (distance) C4'-P energy: -31.984
bonds (distance) P-C4' energy: -39.834
flat angles C4'-P-C4' energy: -40.029
flat angles P-C4'-P energy: -23.660
tors. eta vs tors. theta energy: -37.082
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: 5
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -541.178244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.178244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.663567 (E_RNA)
where:
Base-Base interactions energy: -371.004
where: short stacking energy: -153.160
Base-Backbone interact. energy: -0.116
local terms energy: -170.544286
where:
bonds (distance) C4'-P energy: -31.707
bonds (distance) P-C4' energy: -33.079
flat angles C4'-P-C4' energy: -31.905
flat angles P-C4'-P energy: -28.329
tors. eta vs tors. theta energy: -45.525
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: 10
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -508.845907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.845907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.410150 (E_RNA)
where:
Base-Base interactions energy: -358.255
where: short stacking energy: -143.722
Base-Backbone interact. energy: 0.210
local terms energy: -151.365480
where:
bonds (distance) C4'-P energy: -25.730
bonds (distance) P-C4' energy: -28.742
flat angles C4'-P-C4' energy: -34.008
flat angles P-C4'-P energy: -22.477
tors. eta vs tors. theta energy: -40.409
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -506.918555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.918555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.156583 (E_RNA)
where:
Base-Base interactions energy: -350.254
where: short stacking energy: -139.502
Base-Backbone interact. energy: -1.362
local terms energy: -156.541427
where:
bonds (distance) C4'-P energy: -27.683
bonds (distance) P-C4' energy: -29.406
flat angles C4'-P-C4' energy: -34.656
flat angles P-C4'-P energy: -26.129
tors. eta vs tors. theta energy: -38.668
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -516.377348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.377348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.143877 (E_RNA)
where:
Base-Base interactions energy: -368.791
where: short stacking energy: -144.787
Base-Backbone interact. energy: -0.560
local terms energy: -147.792727
where:
bonds (distance) C4'-P energy: -27.494
bonds (distance) P-C4' energy: -32.920
flat angles C4'-P-C4' energy: -33.137
flat angles P-C4'-P energy: -17.794
tors. eta vs tors. theta energy: -36.448
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: 8
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -489.586788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.586788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.435173 (E_RNA)
where:
Base-Base interactions energy: -336.992
where: short stacking energy: -130.183
Base-Backbone interact. energy: -1.726
local terms energy: -151.717857
where:
bonds (distance) C4'-P energy: -26.653
bonds (distance) P-C4' energy: -31.818
flat angles C4'-P-C4' energy: -36.109
flat angles P-C4'-P energy: -21.673
tors. eta vs tors. theta energy: -35.465
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -460.180640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.180640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.584017 (E_RNA)
where:
Base-Base interactions energy: -329.415
where: short stacking energy: -129.438
Base-Backbone interact. energy: -1.399
local terms energy: -130.770582
where:
bonds (distance) C4'-P energy: -30.164
bonds (distance) P-C4' energy: -28.257
flat angles C4'-P-C4' energy: -23.059
flat angles P-C4'-P energy: -16.779
tors. eta vs tors. theta energy: -32.512
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -456.931366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.931366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.250762 (E_RNA)
where:
Base-Base interactions energy: -326.599
where: short stacking energy: -124.691
Base-Backbone interact. energy: -0.016
local terms energy: -130.636003
where:
bonds (distance) C4'-P energy: -20.481
bonds (distance) P-C4' energy: -29.329
flat angles C4'-P-C4' energy: -32.922
flat angles P-C4'-P energy: -16.336
tors. eta vs tors. theta energy: -31.569
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: 9, replica: 6
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -454.764557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.764557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.859949 (E_RNA)
where:
Base-Base interactions energy: -309.992
where: short stacking energy: -131.154
Base-Backbone interact. energy: 0.635
local terms energy: -146.502849
where:
bonds (distance) C4'-P energy: -25.584
bonds (distance) P-C4' energy: -30.680
flat angles C4'-P-C4' energy: -31.733
flat angles P-C4'-P energy: -19.888
tors. eta vs tors. theta energy: -38.616
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -405.620017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.620017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.261324 (E_RNA)
where:
Base-Base interactions energy: -281.611
where: short stacking energy: -98.215
Base-Backbone interact. energy: 0.858
local terms energy: -126.508938
where:
bonds (distance) C4'-P energy: -32.890
bonds (distance) P-C4' energy: -27.572
flat angles C4'-P-C4' energy: -23.954
flat angles P-C4'-P energy: -20.144
tors. eta vs tors. theta energy: -21.949
Dist. restrs. and SS energy: 1.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -545.692752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.692752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.708102 (E_RNA)
where:
Base-Base interactions energy: -369.609
where: short stacking energy: -150.925
Base-Backbone interact. energy: -1.632
local terms energy: -174.467452
where:
bonds (distance) C4'-P energy: -31.769
bonds (distance) P-C4' energy: -35.978
flat angles C4'-P-C4' energy: -40.207
flat angles P-C4'-P energy: -25.743
tors. eta vs tors. theta energy: -40.771
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -532.283296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.283296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.867772 (E_RNA)
where:
Base-Base interactions energy: -363.793
where: short stacking energy: -129.549
Base-Backbone interact. energy: -1.152
local terms energy: -167.923256
where:
bonds (distance) C4'-P energy: -35.400
bonds (distance) P-C4' energy: -36.202
flat angles C4'-P-C4' energy: -34.998
flat angles P-C4'-P energy: -18.790
tors. eta vs tors. theta energy: -42.533
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -510.043594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.043594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.410661 (E_RNA)
where:
Base-Base interactions energy: -355.682
where: short stacking energy: -139.751
Base-Backbone interact. energy: -0.019
local terms energy: -154.709148
where:
bonds (distance) C4'-P energy: -30.164
bonds (distance) P-C4' energy: -32.531
flat angles C4'-P-C4' energy: -34.557
flat angles P-C4'-P energy: -16.564
tors. eta vs tors. theta energy: -40.892
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -500.138114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.138114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.140759 (E_RNA)
where:
Base-Base interactions energy: -352.091
where: short stacking energy: -151.576
Base-Backbone interact. energy: -0.668
local terms energy: -148.382276
where:
bonds (distance) C4'-P energy: -35.970
bonds (distance) P-C4' energy: -21.923
flat angles C4'-P-C4' energy: -37.564
flat angles P-C4'-P energy: -18.934
tors. eta vs tors. theta energy: -33.992
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -504.734058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.734058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.191861 (E_RNA)
where:
Base-Base interactions energy: -338.753
where: short stacking energy: -143.862
Base-Backbone interact. energy: -1.754
local terms energy: -164.684793
where:
bonds (distance) C4'-P energy: -27.525
bonds (distance) P-C4' energy: -37.024
flat angles C4'-P-C4' energy: -29.972
flat angles P-C4'-P energy: -23.322
tors. eta vs tors. theta energy: -46.842
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -492.218909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.218909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.422524 (E_RNA)
where:
Base-Base interactions energy: -346.009
where: short stacking energy: -135.246
Base-Backbone interact. energy: -1.284
local terms energy: -145.129904
where:
bonds (distance) C4'-P energy: -27.120
bonds (distance) P-C4' energy: -35.794
flat angles C4'-P-C4' energy: -32.784
flat angles P-C4'-P energy: -14.178
tors. eta vs tors. theta energy: -35.253
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -462.143111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.143111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.081027 (E_RNA)
where:
Base-Base interactions energy: -315.698
where: short stacking energy: -126.518
Base-Backbone interact. energy: 0.929
local terms energy: -148.311812
where:
bonds (distance) C4'-P energy: -33.807
bonds (distance) P-C4' energy: -32.364
flat angles C4'-P-C4' energy: -30.991
flat angles P-C4'-P energy: -18.948
tors. eta vs tors. theta energy: -32.202
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: 8, replica: 9
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -448.208844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.208844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.468211 (E_RNA)
where:
Base-Base interactions energy: -317.314
where: short stacking energy: -118.063
Base-Backbone interact. energy: 1.202
local terms energy: -132.356383
where:
bonds (distance) C4'-P energy: -27.725
bonds (distance) P-C4' energy: -28.118
flat angles C4'-P-C4' energy: -30.084
flat angles P-C4'-P energy: -14.212
tors. eta vs tors. theta energy: -32.217
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: 4
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -428.724897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.724897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.626008 (E_RNA)
where:
Base-Base interactions energy: -293.900
where: short stacking energy: -120.218
Base-Backbone interact. energy: 0.929
local terms energy: -138.654671
where:
bonds (distance) C4'-P energy: -29.647
bonds (distance) P-C4' energy: -22.865
flat angles C4'-P-C4' energy: -34.936
flat angles P-C4'-P energy: -19.797
tors. eta vs tors. theta energy: -31.410
Dist. restrs. and SS energy: 2.901 (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: 6
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -422.707848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.707848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.003486 (E_RNA)
where:
Base-Base interactions energy: -286.988
where: short stacking energy: -110.352
Base-Backbone interact. energy: -0.994
local terms energy: -136.021033
where:
bonds (distance) C4'-P energy: -33.172
bonds (distance) P-C4' energy: -26.513
flat angles C4'-P-C4' energy: -29.644
flat angles P-C4'-P energy: -18.522
tors. eta vs tors. theta energy: -28.171
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -550.400459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.400459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.786764 (E_RNA)
where:
Base-Base interactions energy: -371.189
where: short stacking energy: -149.637
Base-Backbone interact. energy: 0.164
local terms energy: -179.761950
where:
bonds (distance) C4'-P energy: -35.546
bonds (distance) P-C4' energy: -36.012
flat angles C4'-P-C4' energy: -35.750
flat angles P-C4'-P energy: -27.562
tors. eta vs tors. theta energy: -44.892
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: 1
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -531.753815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.753815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.746300 (E_RNA)
where:
Base-Base interactions energy: -373.165
where: short stacking energy: -140.204
Base-Backbone interact. energy: -1.070
local terms energy: -158.511856
where:
bonds (distance) C4'-P energy: -32.927
bonds (distance) P-C4' energy: -35.082
flat angles C4'-P-C4' energy: -34.412
flat angles P-C4'-P energy: -19.186
tors. eta vs tors. theta energy: -36.906
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: 10
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -500.325943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.325943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.629331 (E_RNA)
where:
Base-Base interactions energy: -333.808
where: short stacking energy: -129.967
Base-Backbone interact. energy: 1.283
local terms energy: -168.104220
where:
bonds (distance) C4'-P energy: -23.654
bonds (distance) P-C4' energy: -38.681
flat angles C4'-P-C4' energy: -38.672
flat angles P-C4'-P energy: -23.321
tors. eta vs tors. theta energy: -43.776
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -519.442020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.442020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.293698 (E_RNA)
where:
Base-Base interactions energy: -377.955
where: short stacking energy: -143.253
Base-Backbone interact. energy: -1.638
local terms energy: -140.700379
where:
bonds (distance) C4'-P energy: -28.079
bonds (distance) P-C4' energy: -22.446
flat angles C4'-P-C4' energy: -33.099
flat angles P-C4'-P energy: -20.014
tors. eta vs tors. theta energy: -37.063
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: 5, replica: 3
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -501.329998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.329998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.754831 (E_RNA)
where:
Base-Base interactions energy: -358.682
where: short stacking energy: -142.618
Base-Backbone interact. energy: 3.113
local terms energy: -146.185986
where:
bonds (distance) C4'-P energy: -23.874
bonds (distance) P-C4' energy: -30.111
flat angles C4'-P-C4' energy: -33.465
flat angles P-C4'-P energy: -25.100
tors. eta vs tors. theta energy: -33.636
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -490.560482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.560482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.116247 (E_RNA)
where:
Base-Base interactions energy: -339.024
where: short stacking energy: -140.216
Base-Backbone interact. energy: 0.653
local terms energy: -152.745550
where:
bonds (distance) C4'-P energy: -18.834
bonds (distance) P-C4' energy: -32.002
flat angles C4'-P-C4' energy: -31.918
flat angles P-C4'-P energy: -27.292
tors. eta vs tors. theta energy: -42.699
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -471.198246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.198246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.905257 (E_RNA)
where:
Base-Base interactions energy: -328.642
where: short stacking energy: -132.598
Base-Backbone interact. energy: -1.351
local terms energy: -141.911631
where:
bonds (distance) C4'-P energy: -27.531
bonds (distance) P-C4' energy: -28.391
flat angles C4'-P-C4' energy: -35.607
flat angles P-C4'-P energy: -17.195
tors. eta vs tors. theta energy: -33.189
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -440.259591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.259591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.757386 (E_RNA)
where:
Base-Base interactions energy: -319.663
where: short stacking energy: -114.788
Base-Backbone interact. energy: -0.921
local terms energy: -121.173614
where:
bonds (distance) C4'-P energy: -29.324
bonds (distance) P-C4' energy: -31.585
flat angles C4'-P-C4' energy: -20.125
flat angles P-C4'-P energy: -13.983
tors. eta vs tors. theta energy: -26.157
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -435.137385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.137385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.442755 (E_RNA)
where:
Base-Base interactions energy: -310.498
where: short stacking energy: -113.483
Base-Backbone interact. energy: 0.148
local terms energy: -126.092173
where:
bonds (distance) C4'-P energy: -25.794
bonds (distance) P-C4' energy: -19.441
flat angles C4'-P-C4' energy: -27.793
flat angles P-C4'-P energy: -18.251
tors. eta vs tors. theta energy: -34.814
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -410.667710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.667710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.901845 (E_RNA)
where:
Base-Base interactions energy: -284.163
where: short stacking energy: -110.250
Base-Backbone interact. energy: -0.382
local terms energy: -127.357279
where:
bonds (distance) C4'-P energy: -30.930
bonds (distance) P-C4' energy: -21.907
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -13.057
tors. eta vs tors. theta energy: -31.296
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -556.580934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.580934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.908526 (E_RNA)
where:
Base-Base interactions energy: -391.580
where: short stacking energy: -155.671
Base-Backbone interact. energy: 0.079
local terms energy: -165.406753
where:
bonds (distance) C4'-P energy: -27.175
bonds (distance) P-C4' energy: -38.358
flat angles C4'-P-C4' energy: -35.681
flat angles P-C4'-P energy: -18.621
tors. eta vs tors. theta energy: -45.570
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: 2, replica: 5
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -537.333894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.333894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.640564 (E_RNA)
where:
Base-Base interactions energy: -366.419
where: short stacking energy: -137.982
Base-Backbone interact. energy: -0.286
local terms energy: -170.935664
where:
bonds (distance) C4'-P energy: -28.117
bonds (distance) P-C4' energy: -29.779
flat angles C4'-P-C4' energy: -39.033
flat angles P-C4'-P energy: -30.480
tors. eta vs tors. theta energy: -43.527
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -538.745803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.745803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.109511 (E_RNA)
where:
Base-Base interactions energy: -373.179
where: short stacking energy: -150.781
Base-Backbone interact. energy: -1.821
local terms energy: -164.109549
where:
bonds (distance) C4'-P energy: -33.820
bonds (distance) P-C4' energy: -25.548
flat angles C4'-P-C4' energy: -37.419
flat angles P-C4'-P energy: -26.929
tors. eta vs tors. theta energy: -40.393
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: 396
Temperature: 1.050000
Total energy: -508.401538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.401538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.612076 (E_RNA)
where:
Base-Base interactions energy: -351.406
where: short stacking energy: -142.286
Base-Backbone interact. energy: 0.481
local terms energy: -157.687542
where:
bonds (distance) C4'-P energy: -31.406
bonds (distance) P-C4' energy: -36.122
flat angles C4'-P-C4' energy: -29.810
flat angles P-C4'-P energy: -22.666
tors. eta vs tors. theta energy: -37.683
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: 2
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -500.622270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.622270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.209111 (E_RNA)
where:
Base-Base interactions energy: -356.137
where: short stacking energy: -127.687
Base-Backbone interact. energy: -0.613
local terms energy: -144.459410
where:
bonds (distance) C4'-P energy: -28.019
bonds (distance) P-C4' energy: -30.205
flat angles C4'-P-C4' energy: -33.528
flat angles P-C4'-P energy: -18.274
tors. eta vs tors. theta energy: -34.434
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: 3
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -495.594868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.594868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.061121 (E_RNA)
where:
Base-Base interactions energy: -347.376
where: short stacking energy: -146.573
Base-Backbone interact. energy: 0.438
local terms energy: -149.123170
where:
bonds (distance) C4'-P energy: -29.786
bonds (distance) P-C4' energy: -31.302
flat angles C4'-P-C4' energy: -31.923
flat angles P-C4'-P energy: -20.124
tors. eta vs tors. theta energy: -35.988
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -469.976230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.976230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.306361 (E_RNA)
where:
Base-Base interactions energy: -317.553
where: short stacking energy: -130.369
Base-Backbone interact. energy: -0.755
local terms energy: -151.998384
where:
bonds (distance) C4'-P energy: -33.560
bonds (distance) P-C4' energy: -34.938
flat angles C4'-P-C4' energy: -27.726
flat angles P-C4'-P energy: -20.233
tors. eta vs tors. theta energy: -35.541
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: 7
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -446.649791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.649791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.833655 (E_RNA)
where:
Base-Base interactions energy: -303.216
where: short stacking energy: -116.371
Base-Backbone interact. energy: -0.659
local terms energy: -142.958603
where:
bonds (distance) C4'-P energy: -33.827
bonds (distance) P-C4' energy: -25.314
flat angles C4'-P-C4' energy: -35.398
flat angles P-C4'-P energy: -18.212
tors. eta vs tors. theta energy: -30.208
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: 9
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -444.464967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.464967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.347326 (E_RNA)
where:
Base-Base interactions energy: -303.594
where: short stacking energy: -116.501
Base-Backbone interact. energy: -0.569
local terms energy: -141.184452
where:
bonds (distance) C4'-P energy: -29.100
bonds (distance) P-C4' energy: -22.380
flat angles C4'-P-C4' energy: -34.538
flat angles P-C4'-P energy: -22.868
tors. eta vs tors. theta energy: -32.298
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -425.186658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.186658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.086529 (E_RNA)
where:
Base-Base interactions energy: -306.456
where: short stacking energy: -118.484
Base-Backbone interact. energy: 0.446
local terms energy: -121.077357
where:
bonds (distance) C4'-P energy: -26.490
bonds (distance) P-C4' energy: -14.533
flat angles C4'-P-C4' energy: -26.638
flat angles P-C4'-P energy: -22.009
tors. eta vs tors. theta energy: -31.407
Dist. restrs. and SS energy: 1.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -555.563892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.563892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.773889 (E_RNA)
where:
Base-Base interactions energy: -382.786
where: short stacking energy: -149.877
Base-Backbone interact. energy: -0.461
local terms energy: -172.527445
where:
bonds (distance) C4'-P energy: -28.168
bonds (distance) P-C4' energy: -39.545
flat angles C4'-P-C4' energy: -37.559
flat angles P-C4'-P energy: -25.922
tors. eta vs tors. theta energy: -41.334
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: 5
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -540.562274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.562274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.970866 (E_RNA)
where:
Base-Base interactions energy: -373.823
where: short stacking energy: -160.202
Base-Backbone interact. energy: 0.430
local terms energy: -167.578413
where:
bonds (distance) C4'-P energy: -30.697
bonds (distance) P-C4' energy: -28.997
flat angles C4'-P-C4' energy: -39.889
flat angles P-C4'-P energy: -22.925
tors. eta vs tors. theta energy: -45.071
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -532.903896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.903896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.586599 (E_RNA)
where:
Base-Base interactions energy: -367.075
where: short stacking energy: -149.986
Base-Backbone interact. energy: -1.357
local terms energy: -165.154525
where:
bonds (distance) C4'-P energy: -34.805
bonds (distance) P-C4' energy: -32.583
flat angles C4'-P-C4' energy: -34.848
flat angles P-C4'-P energy: -20.966
tors. eta vs tors. theta energy: -41.953
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -506.730986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.730986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.255786 (E_RNA)
where:
Base-Base interactions energy: -356.462
where: short stacking energy: -137.978
Base-Backbone interact. energy: -0.135
local terms energy: -151.658624
where:
bonds (distance) C4'-P energy: -29.970
bonds (distance) P-C4' energy: -32.024
flat angles C4'-P-C4' energy: -28.938
flat angles P-C4'-P energy: -21.644
tors. eta vs tors. theta energy: -39.082
Dist. restrs. and SS energy: 1.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -501.466765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.466765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.796007 (E_RNA)
where:
Base-Base interactions energy: -352.241
where: short stacking energy: -143.546
Base-Backbone interact. energy: -0.616
local terms energy: -148.938880
where:
bonds (distance) C4'-P energy: -27.813
bonds (distance) P-C4' energy: -35.722
flat angles C4'-P-C4' energy: -36.368
flat angles P-C4'-P energy: -10.046
tors. eta vs tors. theta energy: -38.990
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -466.152413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.152413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.461671 (E_RNA)
where:
Base-Base interactions energy: -326.612
where: short stacking energy: -123.833
Base-Backbone interact. energy: 0.709
local terms energy: -140.558579
where:
bonds (distance) C4'-P energy: -34.666
bonds (distance) P-C4' energy: -28.730
flat angles C4'-P-C4' energy: -30.196
flat angles P-C4'-P energy: -19.989
tors. eta vs tors. theta energy: -26.978
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -490.011805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.011805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.765714 (E_RNA)
where:
Base-Base interactions energy: -356.565
where: short stacking energy: -135.692
Base-Backbone interact. energy: 0.293
local terms energy: -134.494028
where:
bonds (distance) C4'-P energy: -16.980
bonds (distance) P-C4' energy: -24.304
flat angles C4'-P-C4' energy: -31.185
flat angles P-C4'-P energy: -25.979
tors. eta vs tors. theta energy: -36.047
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -450.566366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.566366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.820394 (E_RNA)
where:
Base-Base interactions energy: -312.167
where: short stacking energy: -115.779
Base-Backbone interact. energy: -0.689
local terms energy: -137.963879
where:
bonds (distance) C4'-P energy: -20.080
bonds (distance) P-C4' energy: -35.773
flat angles C4'-P-C4' energy: -27.092
flat angles P-C4'-P energy: -20.671
tors. eta vs tors. theta energy: -34.348
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: 9, replica: 7
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -439.151753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.151753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.376032 (E_RNA)
where:
Base-Base interactions energy: -300.538
where: short stacking energy: -113.360
Base-Backbone interact. energy: 0.450
local terms energy: -139.287549
where:
bonds (distance) C4'-P energy: -36.604
bonds (distance) P-C4' energy: -28.971
flat angles C4'-P-C4' energy: -21.546
flat angles P-C4'-P energy: -22.222
tors. eta vs tors. theta energy: -29.944
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: 10, replica: 6
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -420.700629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.700629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.826358 (E_RNA)
where:
Base-Base interactions energy: -305.309
where: short stacking energy: -117.567
Base-Backbone interact. energy: 0.854
local terms energy: -118.371068
where:
bonds (distance) C4'-P energy: -23.159
bonds (distance) P-C4' energy: -22.464
flat angles C4'-P-C4' energy: -27.739
flat angles P-C4'-P energy: -14.953
tors. eta vs tors. theta energy: -30.056
Dist. restrs. and SS energy: 2.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -557.565688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.565688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.716044 (E_RNA)
where:
Base-Base interactions energy: -392.648
where: short stacking energy: -152.629
Base-Backbone interact. energy: -0.823
local terms energy: -164.244573
where:
bonds (distance) C4'-P energy: -36.256
bonds (distance) P-C4' energy: -28.848
flat angles C4'-P-C4' energy: -30.732
flat angles P-C4'-P energy: -27.023
tors. eta vs tors. theta energy: -41.385
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: 2, replica: 5
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -545.872138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.872138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.497242 (E_RNA)
where:
Base-Base interactions energy: -361.333
where: short stacking energy: -153.244
Base-Backbone interact. energy: -0.488
local terms energy: -184.675859
where:
bonds (distance) C4'-P energy: -38.274
bonds (distance) P-C4' energy: -38.837
flat angles C4'-P-C4' energy: -39.182
flat angles P-C4'-P energy: -22.434
tors. eta vs tors. theta energy: -45.949
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: 3, replica: 2
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -523.943286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.943286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.647693 (E_RNA)
where:
Base-Base interactions energy: -365.901
where: short stacking energy: -144.433
Base-Backbone interact. energy: -2.233
local terms energy: -156.514174
where:
bonds (distance) C4'-P energy: -26.169
bonds (distance) P-C4' energy: -31.518
flat angles C4'-P-C4' energy: -38.667
flat angles P-C4'-P energy: -21.035
tors. eta vs tors. theta energy: -39.126
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: 8
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -514.192564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.192564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.545000 (E_RNA)
where:
Base-Base interactions energy: -363.147
where: short stacking energy: -150.421
Base-Backbone interact. energy: 0.153
local terms energy: -151.551394
where:
bonds (distance) C4'-P energy: -29.682
bonds (distance) P-C4' energy: -27.720
flat angles C4'-P-C4' energy: -32.486
flat angles P-C4'-P energy: -21.079
tors. eta vs tors. theta energy: -40.585
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -468.716896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.716896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.155116 (E_RNA)
where:
Base-Base interactions energy: -331.590
where: short stacking energy: -135.367
Base-Backbone interact. energy: 0.869
local terms energy: -138.434565
where:
bonds (distance) C4'-P energy: -31.521
bonds (distance) P-C4' energy: -31.291
flat angles C4'-P-C4' energy: -34.395
flat angles P-C4'-P energy: -12.029
tors. eta vs tors. theta energy: -29.200
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -494.681970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.681970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.611903 (E_RNA)
where:
Base-Base interactions energy: -341.530
where: short stacking energy: -141.194
Base-Backbone interact. energy: -1.367
local terms energy: -152.714812
where:
bonds (distance) C4'-P energy: -32.612
bonds (distance) P-C4' energy: -31.939
flat angles C4'-P-C4' energy: -32.695
flat angles P-C4'-P energy: -15.465
tors. eta vs tors. theta energy: -40.003
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -467.705451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.705451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.462739 (E_RNA)
where:
Base-Base interactions energy: -317.819
where: short stacking energy: -121.524
Base-Backbone interact. energy: -0.870
local terms energy: -149.773630
where:
bonds (distance) C4'-P energy: -32.215
bonds (distance) P-C4' energy: -24.992
flat angles C4'-P-C4' energy: -32.185
flat angles P-C4'-P energy: -21.237
tors. eta vs tors. theta energy: -39.145
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -454.619814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.619814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.570674 (E_RNA)
where:
Base-Base interactions energy: -303.491
where: short stacking energy: -125.488
Base-Backbone interact. energy: -0.233
local terms energy: -151.846764
where:
bonds (distance) C4'-P energy: -26.078
bonds (distance) P-C4' energy: -35.051
flat angles C4'-P-C4' energy: -38.160
flat angles P-C4'-P energy: -18.624
tors. eta vs tors. theta energy: -33.934
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -426.653356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.653356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.470032 (E_RNA)
where:
Base-Base interactions energy: -306.926
where: short stacking energy: -125.354
Base-Backbone interact. energy: -0.916
local terms energy: -119.627631
where:
bonds (distance) C4'-P energy: -27.184
bonds (distance) P-C4' energy: -27.177
flat angles C4'-P-C4' energy: -25.221
flat angles P-C4'-P energy: -6.899
tors. eta vs tors. theta energy: -33.146
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: 10, replica: 6
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -406.660504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.660504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.066288 (E_RNA)
where:
Base-Base interactions energy: -296.530
where: short stacking energy: -112.032
Base-Backbone interact. energy: -0.362
local terms energy: -110.174297
where:
bonds (distance) C4'-P energy: -19.196
bonds (distance) P-C4' energy: -27.841
flat angles C4'-P-C4' energy: -25.068
flat angles P-C4'-P energy: -10.047
tors. eta vs tors. theta energy: -28.022
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: 1, replica: 1
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -554.858048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.858048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.473511 (E_RNA)
where:
Base-Base interactions energy: -388.924
where: short stacking energy: -156.006
Base-Backbone interact. energy: -0.627
local terms energy: -165.923180
where:
bonds (distance) C4'-P energy: -39.000
bonds (distance) P-C4' energy: -30.691
flat angles C4'-P-C4' energy: -35.215
flat angles P-C4'-P energy: -18.738
tors. eta vs tors. theta energy: -42.279
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -537.759695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.759695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.181759 (E_RNA)
where:
Base-Base interactions energy: -364.427
where: short stacking energy: -147.327
Base-Backbone interact. energy: -1.755
local terms energy: -172.000049
where:
bonds (distance) C4'-P energy: -33.544
bonds (distance) P-C4' energy: -33.662
flat angles C4'-P-C4' energy: -36.410
flat angles P-C4'-P energy: -24.542
tors. eta vs tors. theta energy: -43.842
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -534.410330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.410330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.461953 (E_RNA)
where:
Base-Base interactions energy: -366.492
where: short stacking energy: -143.267
Base-Backbone interact. energy: -1.115
local terms energy: -167.854748
where:
bonds (distance) C4'-P energy: -34.817
bonds (distance) P-C4' energy: -34.875
flat angles C4'-P-C4' energy: -32.683
flat angles P-C4'-P energy: -24.972
tors. eta vs tors. theta energy: -40.508
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -518.600071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.600071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.139520 (E_RNA)
where:
Base-Base interactions energy: -362.528
where: short stacking energy: -142.792
Base-Backbone interact. energy: -0.080
local terms energy: -156.531636
where:
bonds (distance) C4'-P energy: -31.961
bonds (distance) P-C4' energy: -29.972
flat angles C4'-P-C4' energy: -36.253
flat angles P-C4'-P energy: -24.636
tors. eta vs tors. theta energy: -33.710
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: 399
Temperature: 1.100000
Total energy: -483.016804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.016804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.439338 (E_RNA)
where:
Base-Base interactions energy: -335.298
where: short stacking energy: -138.121
Base-Backbone interact. energy: -0.095
local terms energy: -148.045838
where:
bonds (distance) C4'-P energy: -30.736
bonds (distance) P-C4' energy: -30.818
flat angles C4'-P-C4' energy: -33.293
flat angles P-C4'-P energy: -16.843
tors. eta vs tors. theta energy: -36.356
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: 3
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -476.276125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.276125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.615222 (E_RNA)
where:
Base-Base interactions energy: -332.845
where: short stacking energy: -125.231
Base-Backbone interact. energy: 0.153
local terms energy: -143.922373
where:
bonds (distance) C4'-P energy: -21.467
bonds (distance) P-C4' energy: -35.514
flat angles C4'-P-C4' energy: -34.078
flat angles P-C4'-P energy: -22.375
tors. eta vs tors. theta energy: -30.488
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: 7, replica: 10
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -470.167173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.167173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.473141 (E_RNA)
where:
Base-Base interactions energy: -320.105
where: short stacking energy: -126.241
Base-Backbone interact. energy: -0.678
local terms energy: -149.690118
where:
bonds (distance) C4'-P energy: -28.475
bonds (distance) P-C4' energy: -31.608
flat angles C4'-P-C4' energy: -32.677
flat angles P-C4'-P energy: -19.992
tors. eta vs tors. theta energy: -36.938
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -450.774618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.774618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.359556 (E_RNA)
where:
Base-Base interactions energy: -308.841
where: short stacking energy: -130.029
Base-Backbone interact. energy: 0.379
local terms energy: -142.897443
where:
bonds (distance) C4'-P energy: -29.221
bonds (distance) P-C4' energy: -30.479
flat angles C4'-P-C4' energy: -33.855
flat angles P-C4'-P energy: -20.429
tors. eta vs tors. theta energy: -28.914
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: 7
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -430.542256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.542256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.788818 (E_RNA)
where:
Base-Base interactions energy: -287.225
where: short stacking energy: -102.557
Base-Backbone interact. energy: -0.444
local terms energy: -144.120387
where:
bonds (distance) C4'-P energy: -35.464
bonds (distance) P-C4' energy: -32.852
flat angles C4'-P-C4' energy: -29.455
flat angles P-C4'-P energy: -17.807
tors. eta vs tors. theta energy: -28.543
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: 10, replica: 6
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -428.573382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.573382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.488542 (E_RNA)
where:
Base-Base interactions energy: -306.533
where: short stacking energy: -131.233
Base-Backbone interact. energy: -0.229
local terms energy: -122.726972
where:
bonds (distance) C4'-P energy: -24.819
bonds (distance) P-C4' energy: -18.281
flat angles C4'-P-C4' energy: -28.074
flat angles P-C4'-P energy: -19.111
tors. eta vs tors. theta energy: -32.442
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -550.874477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.874477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.362737 (E_RNA)
where:
Base-Base interactions energy: -388.623
where: short stacking energy: -154.289
Base-Backbone interact. energy: 0.416
local terms energy: -163.155096
where:
bonds (distance) C4'-P energy: -26.721
bonds (distance) P-C4' energy: -35.319
flat angles C4'-P-C4' energy: -33.738
flat angles P-C4'-P energy: -23.573
tors. eta vs tors. theta energy: -43.804
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: 2
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -541.921615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.921615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.212315 (E_RNA)
where:
Base-Base interactions energy: -365.507
where: short stacking energy: -150.519
Base-Backbone interact. energy: -0.450
local terms energy: -176.254638
where:
bonds (distance) C4'-P energy: -35.567
bonds (distance) P-C4' energy: -36.908
flat angles C4'-P-C4' energy: -38.413
flat angles P-C4'-P energy: -22.338
tors. eta vs tors. theta energy: -43.028
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -532.420232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.420232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.513743 (E_RNA)
where:
Base-Base interactions energy: -371.873
where: short stacking energy: -153.318
Base-Backbone interact. energy: -0.587
local terms energy: -161.054448
where:
bonds (distance) C4'-P energy: -33.189
bonds (distance) P-C4' energy: -24.587
flat angles C4'-P-C4' energy: -37.182
flat angles P-C4'-P energy: -18.324
tors. eta vs tors. theta energy: -47.772
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -522.028124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.028124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.837698 (E_RNA)
where:
Base-Base interactions energy: -372.313
where: short stacking energy: -151.615
Base-Backbone interact. energy: -2.685
local terms energy: -147.839893
where:
bonds (distance) C4'-P energy: -26.152
bonds (distance) P-C4' energy: -25.242
flat angles C4'-P-C4' energy: -32.648
flat angles P-C4'-P energy: -21.491
tors. eta vs tors. theta energy: -42.307
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -498.185905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.185905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.346194 (E_RNA)
where:
Base-Base interactions energy: -330.779
where: short stacking energy: -137.652
Base-Backbone interact. energy: -1.015
local terms energy: -166.552332
where:
bonds (distance) C4'-P energy: -33.457
bonds (distance) P-C4' energy: -30.835
flat angles C4'-P-C4' energy: -35.133
flat angles P-C4'-P energy: -24.172
tors. eta vs tors. theta energy: -42.955
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: 3
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -489.217347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.217347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.748269 (E_RNA)
where:
Base-Base interactions energy: -350.294
where: short stacking energy: -125.794
Base-Backbone interact. energy: 4.597
local terms energy: -145.051074
where:
bonds (distance) C4'-P energy: -30.601
bonds (distance) P-C4' energy: -31.469
flat angles C4'-P-C4' energy: -26.263
flat angles P-C4'-P energy: -16.766
tors. eta vs tors. theta energy: -39.953
Dist. restrs. and SS energy: 1.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -472.435427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.435427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.722031 (E_RNA)
where:
Base-Base interactions energy: -330.168
where: short stacking energy: -139.413
Base-Backbone interact. energy: -0.571
local terms energy: -141.983168
where:
bonds (distance) C4'-P energy: -26.584
bonds (distance) P-C4' energy: -25.097
flat angles C4'-P-C4' energy: -34.794
flat angles P-C4'-P energy: -15.598
tors. eta vs tors. theta energy: -39.909
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: 10
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -473.137152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.137152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.547692 (E_RNA)
where:
Base-Base interactions energy: -341.374
where: short stacking energy: -120.103
Base-Backbone interact. energy: -0.420
local terms energy: -131.753917
where:
bonds (distance) C4'-P energy: -21.589
bonds (distance) P-C4' energy: -22.994
flat angles C4'-P-C4' energy: -25.965
flat angles P-C4'-P energy: -26.304
tors. eta vs tors. theta energy: -34.902
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -421.287088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.287088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.054936 (E_RNA)
where:
Base-Base interactions energy: -288.018
where: short stacking energy: -107.010
Base-Backbone interact. energy: 2.351
local terms energy: -136.388185
where:
bonds (distance) C4'-P energy: -26.573
bonds (distance) P-C4' energy: -33.193
flat angles C4'-P-C4' energy: -32.035
flat angles P-C4'-P energy: -19.927
tors. eta vs tors. theta energy: -24.660
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -403.740380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.740380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.165686 (E_RNA)
where:
Base-Base interactions energy: -304.866
where: short stacking energy: -113.776
Base-Backbone interact. energy: 0.233
local terms energy: -99.532095
where:
bonds (distance) C4'-P energy: -20.404
bonds (distance) P-C4' energy: -24.380
flat angles C4'-P-C4' energy: -24.965
flat angles P-C4'-P energy: -12.732
tors. eta vs tors. theta energy: -17.051
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: 1, replica: 1
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -560.172027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.172027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.591779 (E_RNA)
where:
Base-Base interactions energy: -391.468
where: short stacking energy: -152.791
Base-Backbone interact. energy: -0.263
local terms energy: -168.861459
where:
bonds (distance) C4'-P energy: -37.304
bonds (distance) P-C4' energy: -34.742
flat angles C4'-P-C4' energy: -29.873
flat angles P-C4'-P energy: -21.168
tors. eta vs tors. theta energy: -45.776
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -542.057968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.057968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.613614 (E_RNA)
where:
Base-Base interactions energy: -376.723
where: short stacking energy: -139.820
Base-Backbone interact. energy: -0.894
local terms energy: -164.996328
where:
bonds (distance) C4'-P energy: -26.940
bonds (distance) P-C4' energy: -32.550
flat angles C4'-P-C4' energy: -37.017
flat angles P-C4'-P energy: -22.728
tors. eta vs tors. theta energy: -45.763
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -523.951812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.951812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.688965 (E_RNA)
where:
Base-Base interactions energy: -364.453
where: short stacking energy: -151.700
Base-Backbone interact. energy: -0.383
local terms energy: -160.852844
where:
bonds (distance) C4'-P energy: -30.837
bonds (distance) P-C4' energy: -30.575
flat angles C4'-P-C4' energy: -32.177
flat angles P-C4'-P energy: -22.661
tors. eta vs tors. theta energy: -44.603
Dist. restrs. and SS energy: 1.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -525.059014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.059014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.341132 (E_RNA)
where:
Base-Base interactions energy: -360.597
where: short stacking energy: -139.966
Base-Backbone interact. energy: -0.565
local terms energy: -164.179167
where:
bonds (distance) C4'-P energy: -29.992
bonds (distance) P-C4' energy: -39.326
flat angles C4'-P-C4' energy: -32.884
flat angles P-C4'-P energy: -19.230
tors. eta vs tors. theta energy: -42.747
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -499.339950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.339950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.263858 (E_RNA)
where:
Base-Base interactions energy: -350.742
where: short stacking energy: -131.874
Base-Backbone interact. energy: -2.018
local terms energy: -147.503907
where:
bonds (distance) C4'-P energy: -27.350
bonds (distance) P-C4' energy: -34.129
flat angles C4'-P-C4' energy: -31.361
flat angles P-C4'-P energy: -19.352
tors. eta vs tors. theta energy: -35.312
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: 6, replica: 3
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -494.480556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.480556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.577508 (E_RNA)
where:
Base-Base interactions energy: -355.349
where: short stacking energy: -131.191
Base-Backbone interact. energy: -0.209
local terms energy: -139.020004
where:
bonds (distance) C4'-P energy: -23.564
bonds (distance) P-C4' energy: -27.786
flat angles C4'-P-C4' energy: -29.709
flat angles P-C4'-P energy: -17.471
tors. eta vs tors. theta energy: -40.490
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: 9
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -455.792532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.792532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.210624 (E_RNA)
where:
Base-Base interactions energy: -314.092
where: short stacking energy: -124.620
Base-Backbone interact. energy: 0.730
local terms energy: -142.848649
where:
bonds (distance) C4'-P energy: -33.548
bonds (distance) P-C4' energy: -29.111
flat angles C4'-P-C4' energy: -25.994
flat angles P-C4'-P energy: -19.592
tors. eta vs tors. theta energy: -34.603
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -442.811385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.811385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.160016 (E_RNA)
where:
Base-Base interactions energy: -306.812
where: short stacking energy: -110.762
Base-Backbone interact. energy: -0.778
local terms energy: -135.569903
where:
bonds (distance) C4'-P energy: -25.542
bonds (distance) P-C4' energy: -33.759
flat angles C4'-P-C4' energy: -32.312
flat angles P-C4'-P energy: -18.554
tors. eta vs tors. theta energy: -25.402
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -438.408627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.408627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.035270 (E_RNA)
where:
Base-Base interactions energy: -309.115
where: short stacking energy: -106.731
Base-Backbone interact. energy: -0.718
local terms energy: -130.201702
where:
bonds (distance) C4'-P energy: -30.414
bonds (distance) P-C4' energy: -24.766
flat angles C4'-P-C4' energy: -24.665
flat angles P-C4'-P energy: -22.658
tors. eta vs tors. theta energy: -27.698
Dist. restrs. and SS energy: 1.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -443.842335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.842335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.658732 (E_RNA)
where:
Base-Base interactions energy: -308.105
where: short stacking energy: -126.992
Base-Backbone interact. energy: 1.116
local terms energy: -137.669510
where:
bonds (distance) C4'-P energy: -22.457
bonds (distance) P-C4' energy: -31.232
flat angles C4'-P-C4' energy: -29.032
flat angles P-C4'-P energy: -22.235
tors. eta vs tors. theta energy: -32.714
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: 1, replica: 1
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -553.253137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.253137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.622928 (E_RNA)
where:
Base-Base interactions energy: -385.026
where: short stacking energy: -156.792
Base-Backbone interact. energy: -1.205
local terms energy: -168.392058
where:
bonds (distance) C4'-P energy: -31.104
bonds (distance) P-C4' energy: -36.822
flat angles C4'-P-C4' energy: -38.061
flat angles P-C4'-P energy: -17.814
tors. eta vs tors. theta energy: -44.590
Dist. restrs. and SS energy: 1.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -550.827573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.827573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.253393 (E_RNA)
where:
Base-Base interactions energy: -371.118
where: short stacking energy: -156.467
Base-Backbone interact. energy: 0.388
local terms energy: -180.523330
where:
bonds (distance) C4'-P energy: -33.101
bonds (distance) P-C4' energy: -36.541
flat angles C4'-P-C4' energy: -36.478
flat angles P-C4'-P energy: -24.421
tors. eta vs tors. theta energy: -49.982
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: 4
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -526.568081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.568081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.734344 (E_RNA)
where:
Base-Base interactions energy: -351.062
where: short stacking energy: -144.126
Base-Backbone interact. energy: 0.349
local terms energy: -176.020674
where:
bonds (distance) C4'-P energy: -37.632
bonds (distance) P-C4' energy: -35.696
flat angles C4'-P-C4' energy: -39.048
flat angles P-C4'-P energy: -23.823
tors. eta vs tors. theta energy: -39.821
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -543.961462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.961462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.071315 (E_RNA)
where:
Base-Base interactions energy: -378.980
where: short stacking energy: -150.721
Base-Backbone interact. energy: -0.965
local terms energy: -165.126384
where:
bonds (distance) C4'-P energy: -32.175
bonds (distance) P-C4' energy: -30.527
flat angles C4'-P-C4' energy: -34.721
flat angles P-C4'-P energy: -24.814
tors. eta vs tors. theta energy: -42.889
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -520.193901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.193901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.924838 (E_RNA)
where:
Base-Base interactions energy: -358.152
where: short stacking energy: -135.033
Base-Backbone interact. energy: -0.541
local terms energy: -162.231794
where:
bonds (distance) C4'-P energy: -32.973
bonds (distance) P-C4' energy: -30.331
flat angles C4'-P-C4' energy: -34.704
flat angles P-C4'-P energy: -25.446
tors. eta vs tors. theta energy: -38.776
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: 6, replica: 3
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -501.402814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.402814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.581895 (E_RNA)
where:
Base-Base interactions energy: -343.128
where: short stacking energy: -137.751
Base-Backbone interact. energy: -0.380
local terms energy: -158.073732
where:
bonds (distance) C4'-P energy: -31.796
bonds (distance) P-C4' energy: -28.461
flat angles C4'-P-C4' energy: -34.315
flat angles P-C4'-P energy: -22.213
tors. eta vs tors. theta energy: -41.288
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: 7, replica: 6
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -479.667896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.667896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.104206 (E_RNA)
where:
Base-Base interactions energy: -344.787
where: short stacking energy: -144.294
Base-Backbone interact. energy: 2.614
local terms energy: -137.931244
where:
bonds (distance) C4'-P energy: -32.915
bonds (distance) P-C4' energy: -22.280
flat angles C4'-P-C4' energy: -29.486
flat angles P-C4'-P energy: -14.999
tors. eta vs tors. theta energy: -38.251
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -455.292146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.292146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.804983 (E_RNA)
where:
Base-Base interactions energy: -310.521
where: short stacking energy: -135.962
Base-Backbone interact. energy: 2.839
local terms energy: -149.123064
where:
bonds (distance) C4'-P energy: -32.902
bonds (distance) P-C4' energy: -25.783
flat angles C4'-P-C4' energy: -35.519
flat angles P-C4'-P energy: -23.753
tors. eta vs tors. theta energy: -31.165
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: 9, replica: 7
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -453.763565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.763565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.226833 (E_RNA)
where:
Base-Base interactions energy: -307.571
where: short stacking energy: -116.662
Base-Backbone interact. energy: 1.239
local terms energy: -147.895561
where:
bonds (distance) C4'-P energy: -26.025
bonds (distance) P-C4' energy: -32.901
flat angles C4'-P-C4' energy: -34.811
flat angles P-C4'-P energy: -20.902
tors. eta vs tors. theta energy: -33.257
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -433.482208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.482208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.569040 (E_RNA)
where:
Base-Base interactions energy: -292.605
where: short stacking energy: -114.877
Base-Backbone interact. energy: -1.164
local terms energy: -140.800345
where:
bonds (distance) C4'-P energy: -30.450
bonds (distance) P-C4' energy: -34.189
flat angles C4'-P-C4' energy: -24.693
flat angles P-C4'-P energy: -21.209
tors. eta vs tors. theta energy: -30.260
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -552.983492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.983492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.119573 (E_RNA)
where:
Base-Base interactions energy: -380.275
where: short stacking energy: -148.022
Base-Backbone interact. energy: -1.385
local terms energy: -171.459687
where:
bonds (distance) C4'-P energy: -34.320
bonds (distance) P-C4' energy: -32.296
flat angles C4'-P-C4' energy: -37.808
flat angles P-C4'-P energy: -25.899
tors. eta vs tors. theta energy: -41.137
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -546.512219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.512219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.730929 (E_RNA)
where:
Base-Base interactions energy: -375.897
where: short stacking energy: -161.231
Base-Backbone interact. energy: -0.097
local terms energy: -171.736563
where:
bonds (distance) C4'-P energy: -30.977
bonds (distance) P-C4' energy: -37.037
flat angles C4'-P-C4' energy: -39.314
flat angles P-C4'-P energy: -19.104
tors. eta vs tors. theta energy: -45.305
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: 3, replica: 4
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -534.355410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.355410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.587682 (E_RNA)
where:
Base-Base interactions energy: -377.751
where: short stacking energy: -154.919
Base-Backbone interact. energy: 0.180
local terms energy: -157.015980
where:
bonds (distance) C4'-P energy: -33.130
bonds (distance) P-C4' energy: -27.495
flat angles C4'-P-C4' energy: -27.022
flat angles P-C4'-P energy: -22.578
tors. eta vs tors. theta energy: -46.791
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: 8
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -511.324923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.324923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.306844 (E_RNA)
where:
Base-Base interactions energy: -359.937
where: short stacking energy: -133.557
Base-Backbone interact. energy: -1.588
local terms energy: -152.782018
where:
bonds (distance) C4'-P energy: -31.707
bonds (distance) P-C4' energy: -28.593
flat angles C4'-P-C4' energy: -38.690
flat angles P-C4'-P energy: -14.804
tors. eta vs tors. theta energy: -38.988
Dist. restrs. and SS energy: 2.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -513.271311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.271311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.313766 (E_RNA)
where:
Base-Base interactions energy: -347.660
where: short stacking energy: -139.104
Base-Backbone interact. energy: -0.626
local terms energy: -166.028513
where:
bonds (distance) C4'-P energy: -35.130
bonds (distance) P-C4' energy: -32.346
flat angles C4'-P-C4' energy: -39.394
flat angles P-C4'-P energy: -22.154
tors. eta vs tors. theta energy: -37.004
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -493.569620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.569620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.774439 (E_RNA)
where:
Base-Base interactions energy: -341.994
where: short stacking energy: -141.780
Base-Backbone interact. energy: 0.127
local terms energy: -151.907838
where:
bonds (distance) C4'-P energy: -28.669
bonds (distance) P-C4' energy: -31.387
flat angles C4'-P-C4' energy: -33.904
flat angles P-C4'-P energy: -17.775
tors. eta vs tors. theta energy: -40.174
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -489.760568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.760568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.740242 (E_RNA)
where:
Base-Base interactions energy: -340.318
where: short stacking energy: -136.719
Base-Backbone interact. energy: -0.752
local terms energy: -149.670409
where:
bonds (distance) C4'-P energy: -27.604
bonds (distance) P-C4' energy: -25.618
flat angles C4'-P-C4' energy: -34.811
flat angles P-C4'-P energy: -20.650
tors. eta vs tors. theta energy: -40.988
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: 9
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -456.436382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.436382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.253683 (E_RNA)
where:
Base-Base interactions energy: -314.731
where: short stacking energy: -123.973
Base-Backbone interact. energy: -0.395
local terms energy: -142.128050
where:
bonds (distance) C4'-P energy: -19.495
bonds (distance) P-C4' energy: -37.676
flat angles C4'-P-C4' energy: -34.879
flat angles P-C4'-P energy: -20.931
tors. eta vs tors. theta energy: -29.148
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: 9, replica: 7
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -440.538077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.538077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.057735 (E_RNA)
where:
Base-Base interactions energy: -311.208
where: short stacking energy: -119.769
Base-Backbone interact. energy: -1.402
local terms energy: -128.447892
where:
bonds (distance) C4'-P energy: -25.011
bonds (distance) P-C4' energy: -29.709
flat angles C4'-P-C4' energy: -27.432
flat angles P-C4'-P energy: -13.019
tors. eta vs tors. theta energy: -33.278
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -454.100165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.100165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.514872 (E_RNA)
where:
Base-Base interactions energy: -331.279
where: short stacking energy: -124.424
Base-Backbone interact. energy: -0.093
local terms energy: -124.143036
where:
bonds (distance) C4'-P energy: -30.457
bonds (distance) P-C4' energy: -26.834
flat angles C4'-P-C4' energy: -21.136
flat angles P-C4'-P energy: -19.095
tors. eta vs tors. theta energy: -26.621
Dist. restrs. and SS energy: 1.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -554.325765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.325765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.912911 (E_RNA)
where:
Base-Base interactions energy: -378.764
where: short stacking energy: -165.570
Base-Backbone interact. energy: -0.618
local terms energy: -175.531835
where:
bonds (distance) C4'-P energy: -32.439
bonds (distance) P-C4' energy: -31.954
flat angles C4'-P-C4' energy: -41.310
flat angles P-C4'-P energy: -24.686
tors. eta vs tors. theta energy: -45.142
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: 1
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -547.292382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.292382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.484055 (E_RNA)
where:
Base-Base interactions energy: -383.643
where: short stacking energy: -153.576
Base-Backbone interact. energy: -0.305
local terms energy: -163.535626
where:
bonds (distance) C4'-P energy: -29.759
bonds (distance) P-C4' energy: -38.756
flat angles C4'-P-C4' energy: -31.826
flat angles P-C4'-P energy: -25.621
tors. eta vs tors. theta energy: -37.574
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -526.148127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.148127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.519321 (E_RNA)
where:
Base-Base interactions energy: -366.385
where: short stacking energy: -148.398
Base-Backbone interact. energy: -0.408
local terms energy: -159.726626
where:
bonds (distance) C4'-P energy: -34.318
bonds (distance) P-C4' energy: -27.139
flat angles C4'-P-C4' energy: -37.191
flat angles P-C4'-P energy: -20.346
tors. eta vs tors. theta energy: -40.733
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -510.601535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.601535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.385794 (E_RNA)
where:
Base-Base interactions energy: -345.812
where: short stacking energy: -139.213
Base-Backbone interact. energy: -1.969
local terms energy: -164.604418
where:
bonds (distance) C4'-P energy: -36.836
bonds (distance) P-C4' energy: -29.528
flat angles C4'-P-C4' energy: -34.244
flat angles P-C4'-P energy: -25.177
tors. eta vs tors. theta energy: -38.820
Dist. restrs. and SS energy: 1.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -500.621713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.621713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.887057 (E_RNA)
where:
Base-Base interactions energy: -342.173
where: short stacking energy: -146.798
Base-Backbone interact. energy: -1.005
local terms energy: -157.709504
where:
bonds (distance) C4'-P energy: -29.432
bonds (distance) P-C4' energy: -25.992
flat angles C4'-P-C4' energy: -36.361
flat angles P-C4'-P energy: -26.135
tors. eta vs tors. theta energy: -39.790
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: 2
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -494.278174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.278174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.182143 (E_RNA)
where:
Base-Base interactions energy: -356.435
where: short stacking energy: -126.814
Base-Backbone interact. energy: -0.839
local terms energy: -138.908700
where:
bonds (distance) C4'-P energy: -26.586
bonds (distance) P-C4' energy: -28.785
flat angles C4'-P-C4' energy: -31.651
flat angles P-C4'-P energy: -14.993
tors. eta vs tors. theta energy: -36.894
Dist. restrs. and SS energy: 1.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -480.088212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.088212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.868493 (E_RNA)
where:
Base-Base interactions energy: -332.648
where: short stacking energy: -134.553
Base-Backbone interact. energy: -0.345
local terms energy: -147.875648
where:
bonds (distance) C4'-P energy: -33.325
bonds (distance) P-C4' energy: -26.335
flat angles C4'-P-C4' energy: -30.114
flat angles P-C4'-P energy: -13.968
tors. eta vs tors. theta energy: -44.134
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -420.293278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.293278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.428189 (E_RNA)
where:
Base-Base interactions energy: -307.648
where: short stacking energy: -122.372
Base-Backbone interact. energy: -0.593
local terms energy: -113.187429
where:
bonds (distance) C4'-P energy: -22.184
bonds (distance) P-C4' energy: -27.644
flat angles C4'-P-C4' energy: -26.316
flat angles P-C4'-P energy: -5.944
tors. eta vs tors. theta energy: -31.099
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -455.638767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.638767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.549778 (E_RNA)
where:
Base-Base interactions energy: -309.925
where: short stacking energy: -123.674
Base-Backbone interact. energy: -0.419
local terms energy: -146.206141
where:
bonds (distance) C4'-P energy: -28.328
bonds (distance) P-C4' energy: -32.489
flat angles C4'-P-C4' energy: -31.636
flat angles P-C4'-P energy: -20.640
tors. eta vs tors. theta energy: -33.113
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -429.943900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.943900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.541301 (E_RNA)
where:
Base-Base interactions energy: -300.193
where: short stacking energy: -113.006
Base-Backbone interact. energy: -1.516
local terms energy: -128.832001
where:
bonds (distance) C4'-P energy: -26.333
bonds (distance) P-C4' energy: -30.475
flat angles C4'-P-C4' energy: -19.280
flat angles P-C4'-P energy: -25.904
tors. eta vs tors. theta energy: -26.840
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -564.337402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.337402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.797971 (E_RNA)
where:
Base-Base interactions energy: -382.627
where: short stacking energy: -159.519
Base-Backbone interact. energy: -0.735
local terms energy: -181.435335
where:
bonds (distance) C4'-P energy: -36.234
bonds (distance) P-C4' energy: -34.022
flat angles C4'-P-C4' energy: -37.596
flat angles P-C4'-P energy: -28.295
tors. eta vs tors. theta energy: -45.287
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: 1
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -541.429863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.429863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.879670 (E_RNA)
where:
Base-Base interactions energy: -378.125
where: short stacking energy: -155.328
Base-Backbone interact. energy: 0.428
local terms energy: -164.182573
where:
bonds (distance) C4'-P energy: -29.790
bonds (distance) P-C4' energy: -37.803
flat angles C4'-P-C4' energy: -35.446
flat angles P-C4'-P energy: -21.307
tors. eta vs tors. theta energy: -39.837
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: 4
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -533.757670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.757670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.542602 (E_RNA)
where:
Base-Base interactions energy: -369.967
where: short stacking energy: -146.956
Base-Backbone interact. energy: -0.660
local terms energy: -163.915416
where:
bonds (distance) C4'-P energy: -31.663
bonds (distance) P-C4' energy: -36.467
flat angles C4'-P-C4' energy: -36.339
flat angles P-C4'-P energy: -20.874
tors. eta vs tors. theta energy: -38.572
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: 4, replica: 6
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -511.313240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.313240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.682336 (E_RNA)
where:
Base-Base interactions energy: -359.341
where: short stacking energy: -136.526
Base-Backbone interact. energy: 0.346
local terms energy: -152.687375
where:
bonds (distance) C4'-P energy: -30.875
bonds (distance) P-C4' energy: -36.043
flat angles C4'-P-C4' energy: -29.523
flat angles P-C4'-P energy: -16.771
tors. eta vs tors. theta energy: -39.476
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: 405
Temperature: 1.100000
Total energy: -502.406611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.406611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.050137 (E_RNA)
where:
Base-Base interactions energy: -354.330
where: short stacking energy: -149.177
Base-Backbone interact. energy: 0.842
local terms energy: -150.562075
where:
bonds (distance) C4'-P energy: -25.123
bonds (distance) P-C4' energy: -25.894
flat angles C4'-P-C4' energy: -35.632
flat angles P-C4'-P energy: -22.292
tors. eta vs tors. theta energy: -41.621
Dist. restrs. and SS energy: 1.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -497.901558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.901558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.513115 (E_RNA)
where:
Base-Base interactions energy: -350.257
where: short stacking energy: -141.860
Base-Backbone interact. energy: 3.804
local terms energy: -152.060685
where:
bonds (distance) C4'-P energy: -22.484
bonds (distance) P-C4' energy: -29.048
flat angles C4'-P-C4' energy: -34.501
flat angles P-C4'-P energy: -23.388
tors. eta vs tors. theta energy: -42.640
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: 2
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -468.107734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.107734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.969383 (E_RNA)
where:
Base-Base interactions energy: -324.654
where: short stacking energy: -120.352
Base-Backbone interact. energy: 0.170
local terms energy: -145.485181
where:
bonds (distance) C4'-P energy: -26.421
bonds (distance) P-C4' energy: -35.053
flat angles C4'-P-C4' energy: -27.898
flat angles P-C4'-P energy: -19.832
tors. eta vs tors. theta energy: -36.280
Dist. restrs. and SS energy: 1.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -467.760277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.760277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.142994 (E_RNA)
where:
Base-Base interactions energy: -315.009
where: short stacking energy: -125.834
Base-Backbone interact. energy: -0.409
local terms energy: -152.725045
where:
bonds (distance) C4'-P energy: -29.253
bonds (distance) P-C4' energy: -31.279
flat angles C4'-P-C4' energy: -32.794
flat angles P-C4'-P energy: -20.734
tors. eta vs tors. theta energy: -38.664
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: 9, replica: 9
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -422.084496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.084496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.287510 (E_RNA)
where:
Base-Base interactions energy: -287.844
where: short stacking energy: -108.894
Base-Backbone interact. energy: -0.798
local terms energy: -133.646293
where:
bonds (distance) C4'-P energy: -27.751
bonds (distance) P-C4' energy: -32.936
flat angles C4'-P-C4' energy: -27.419
flat angles P-C4'-P energy: -16.862
tors. eta vs tors. theta energy: -28.679
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: 10, replica: 7
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -443.385442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.385442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.472769 (E_RNA)
where:
Base-Base interactions energy: -311.943
where: short stacking energy: -108.875
Base-Backbone interact. energy: -1.387
local terms energy: -132.142699
where:
bonds (distance) C4'-P energy: -19.539
bonds (distance) P-C4' energy: -29.127
flat angles C4'-P-C4' energy: -32.898
flat angles P-C4'-P energy: -22.624
tors. eta vs tors. theta energy: -27.956
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -549.549723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.549723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.795324 (E_RNA)
where:
Base-Base interactions energy: -383.611
where: short stacking energy: -152.169
Base-Backbone interact. energy: -0.836
local terms energy: -165.347888
where:
bonds (distance) C4'-P energy: -33.436
bonds (distance) P-C4' energy: -31.437
flat angles C4'-P-C4' energy: -36.979
flat angles P-C4'-P energy: -24.421
tors. eta vs tors. theta energy: -39.074
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -533.924007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.924007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.711543 (E_RNA)
where:
Base-Base interactions energy: -362.645
where: short stacking energy: -153.037
Base-Backbone interact. energy: -1.769
local terms energy: -170.297904
where:
bonds (distance) C4'-P energy: -34.111
bonds (distance) P-C4' energy: -33.299
flat angles C4'-P-C4' energy: -37.036
flat angles P-C4'-P energy: -21.825
tors. eta vs tors. theta energy: -44.026
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: 4
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -527.665680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.665680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.893377 (E_RNA)
where:
Base-Base interactions energy: -370.962
where: short stacking energy: -136.885
Base-Backbone interact. energy: 0.892
local terms energy: -157.822993
where:
bonds (distance) C4'-P energy: -31.721
bonds (distance) P-C4' energy: -28.098
flat angles C4'-P-C4' energy: -38.043
flat angles P-C4'-P energy: -19.530
tors. eta vs tors. theta energy: -40.431
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: 406
Temperature: 1.050000
Total energy: -502.884035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.884035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.400484 (E_RNA)
where:
Base-Base interactions energy: -348.123
where: short stacking energy: -129.869
Base-Backbone interact. energy: -0.410
local terms energy: -154.866726
where:
bonds (distance) C4'-P energy: -28.718
bonds (distance) P-C4' energy: -34.942
flat angles C4'-P-C4' energy: -39.477
flat angles P-C4'-P energy: -14.941
tors. eta vs tors. theta energy: -36.788
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: 5, replica: 3
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -500.707991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.707991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.982494 (E_RNA)
where:
Base-Base interactions energy: -356.869
where: short stacking energy: -143.732
Base-Backbone interact. energy: -0.712
local terms energy: -143.401592
where:
bonds (distance) C4'-P energy: -26.825
bonds (distance) P-C4' energy: -29.134
flat angles C4'-P-C4' energy: -32.633
flat angles P-C4'-P energy: -18.823
tors. eta vs tors. theta energy: -35.986
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: 8
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -501.156488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.156488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.259128 (E_RNA)
where:
Base-Base interactions energy: -344.637
where: short stacking energy: -140.867
Base-Backbone interact. energy: -0.826
local terms energy: -157.795399
where:
bonds (distance) C4'-P energy: -32.133
bonds (distance) P-C4' energy: -30.955
flat angles C4'-P-C4' energy: -36.966
flat angles P-C4'-P energy: -14.538
tors. eta vs tors. theta energy: -43.204
Dist. restrs. and SS energy: 2.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -484.484224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.484224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.862009 (E_RNA)
where:
Base-Base interactions energy: -340.915
where: short stacking energy: -131.401
Base-Backbone interact. energy: -0.910
local terms energy: -143.036950
where:
bonds (distance) C4'-P energy: -22.764
bonds (distance) P-C4' energy: -29.171
flat angles C4'-P-C4' energy: -33.689
flat angles P-C4'-P energy: -20.185
tors. eta vs tors. theta energy: -37.228
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: 10
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -459.966828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.966828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.255231 (E_RNA)
where:
Base-Base interactions energy: -324.974
where: short stacking energy: -132.509
Base-Backbone interact. energy: 0.399
local terms energy: -135.680102
where:
bonds (distance) C4'-P energy: -23.417
bonds (distance) P-C4' energy: -28.344
flat angles C4'-P-C4' energy: -32.405
flat angles P-C4'-P energy: -17.983
tors. eta vs tors. theta energy: -33.531
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -453.963942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.963942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.138557 (E_RNA)
where:
Base-Base interactions energy: -314.408
where: short stacking energy: -111.224
Base-Backbone interact. energy: -0.457
local terms energy: -139.273587
where:
bonds (distance) C4'-P energy: -30.577
bonds (distance) P-C4' energy: -23.914
flat angles C4'-P-C4' energy: -35.990
flat angles P-C4'-P energy: -15.211
tors. eta vs tors. theta energy: -33.581
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: 9
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -403.146460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.146460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.725832 (E_RNA)
where:
Base-Base interactions energy: -281.662
where: short stacking energy: -102.844
Base-Backbone interact. energy: -0.157
local terms energy: -121.906743
where:
bonds (distance) C4'-P energy: -26.721
bonds (distance) P-C4' energy: -23.613
flat angles C4'-P-C4' energy: -27.738
flat angles P-C4'-P energy: -17.543
tors. eta vs tors. theta energy: -26.292
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: 1, replica: 1
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -559.112091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.112091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.464549 (E_RNA)
where:
Base-Base interactions energy: -392.074
where: short stacking energy: -145.605
Base-Backbone interact. energy: -1.548
local terms energy: -165.842196
where:
bonds (distance) C4'-P energy: -33.945
bonds (distance) P-C4' energy: -35.406
flat angles C4'-P-C4' energy: -29.903
flat angles P-C4'-P energy: -24.936
tors. eta vs tors. theta energy: -41.652
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: 407
Temperature: 0.950000
Total energy: -543.741433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.741433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.555756 (E_RNA)
where:
Base-Base interactions energy: -375.496
where: short stacking energy: -141.559
Base-Backbone interact. energy: -0.797
local terms energy: -168.262483
where:
bonds (distance) C4'-P energy: -32.848
bonds (distance) P-C4' energy: -30.739
flat angles C4'-P-C4' energy: -42.183
flat angles P-C4'-P energy: -20.493
tors. eta vs tors. theta energy: -41.998
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: 4
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -520.023884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.023884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.145807 (E_RNA)
where:
Base-Base interactions energy: -364.338
where: short stacking energy: -144.878
Base-Backbone interact. energy: -1.148
local terms energy: -154.660464
where:
bonds (distance) C4'-P energy: -34.015
bonds (distance) P-C4' energy: -25.386
flat angles C4'-P-C4' energy: -35.482
flat angles P-C4'-P energy: -14.702
tors. eta vs tors. theta energy: -45.075
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: 4, replica: 6
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -507.765240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.765240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.137864 (E_RNA)
where:
Base-Base interactions energy: -355.999
where: short stacking energy: -152.084
Base-Backbone interact. energy: 0.090
local terms energy: -152.228701
where:
bonds (distance) C4'-P energy: -28.652
bonds (distance) P-C4' energy: -29.240
flat angles C4'-P-C4' energy: -35.212
flat angles P-C4'-P energy: -18.914
tors. eta vs tors. theta energy: -40.211
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: 3
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -506.435683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.435683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.980924 (E_RNA)
where:
Base-Base interactions energy: -355.507
where: short stacking energy: -141.997
Base-Backbone interact. energy: -1.426
local terms energy: -150.048250
where:
bonds (distance) C4'-P energy: -28.630
bonds (distance) P-C4' energy: -33.969
flat angles C4'-P-C4' energy: -28.575
flat angles P-C4'-P energy: -19.240
tors. eta vs tors. theta energy: -39.635
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: 6, replica: 8
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -487.246855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.246855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.906316 (E_RNA)
where:
Base-Base interactions energy: -340.342
where: short stacking energy: -134.804
Base-Backbone interact. energy: -1.514
local terms energy: -146.050477
where:
bonds (distance) C4'-P energy: -28.829
bonds (distance) P-C4' energy: -32.640
flat angles C4'-P-C4' energy: -37.579
flat angles P-C4'-P energy: -10.999
tors. eta vs tors. theta energy: -36.002
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -485.477620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.477620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.830374 (E_RNA)
where:
Base-Base interactions energy: -339.163
where: short stacking energy: -134.227
Base-Backbone interact. energy: -1.004
local terms energy: -146.662621
where:
bonds (distance) C4'-P energy: -24.084
bonds (distance) P-C4' energy: -30.301
flat angles C4'-P-C4' energy: -32.790
flat angles P-C4'-P energy: -22.362
tors. eta vs tors. theta energy: -37.127
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -448.757351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.757351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.369921 (E_RNA)
where:
Base-Base interactions energy: -307.047
where: short stacking energy: -122.577
Base-Backbone interact. energy: 1.395
local terms energy: -143.718094
where:
bonds (distance) C4'-P energy: -33.138
bonds (distance) P-C4' energy: -32.431
flat angles C4'-P-C4' energy: -27.050
flat angles P-C4'-P energy: -13.016
tors. eta vs tors. theta energy: -38.083
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: 10
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -444.787647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.787647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.915159 (E_RNA)
where:
Base-Base interactions energy: -299.602
where: short stacking energy: -103.904
Base-Backbone interact. energy: -1.322
local terms energy: -144.990574
where:
bonds (distance) C4'-P energy: -31.863
bonds (distance) P-C4' energy: -33.124
flat angles C4'-P-C4' energy: -31.443
flat angles P-C4'-P energy: -20.146
tors. eta vs tors. theta energy: -28.415
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: 10, replica: 9
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -421.020351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.020351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.719244 (E_RNA)
where:
Base-Base interactions energy: -293.061
where: short stacking energy: -115.225
Base-Backbone interact. energy: -0.809
local terms energy: -127.848927
where:
bonds (distance) C4'-P energy: -17.314
bonds (distance) P-C4' energy: -29.734
flat angles C4'-P-C4' energy: -28.512
flat angles P-C4'-P energy: -20.592
tors. eta vs tors. theta energy: -31.697
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: 1
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -553.791940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.791940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.156947 (E_RNA)
where:
Base-Base interactions energy: -379.152
where: short stacking energy: -154.360
Base-Backbone interact. energy: -1.361
local terms energy: -173.643481
where:
bonds (distance) C4'-P energy: -34.049
bonds (distance) P-C4' energy: -37.712
flat angles C4'-P-C4' energy: -34.693
flat angles P-C4'-P energy: -22.783
tors. eta vs tors. theta energy: -44.407
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: 5
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -529.190701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.190701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.746393 (E_RNA)
where:
Base-Base interactions energy: -370.166
where: short stacking energy: -150.182
Base-Backbone interact. energy: 0.501
local terms energy: -160.081890
where:
bonds (distance) C4'-P energy: -32.827
bonds (distance) P-C4' energy: -25.065
flat angles C4'-P-C4' energy: -37.872
flat angles P-C4'-P energy: -20.383
tors. eta vs tors. theta energy: -43.935
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -533.236334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.236334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.111122 (E_RNA)
where:
Base-Base interactions energy: -350.750
where: short stacking energy: -150.828
Base-Backbone interact. energy: 0.403
local terms energy: -183.764472
where:
bonds (distance) C4'-P energy: -35.606
bonds (distance) P-C4' energy: -37.394
flat angles C4'-P-C4' energy: -38.754
flat angles P-C4'-P energy: -26.278
tors. eta vs tors. theta energy: -45.732
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: 4, replica: 4
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -536.774884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.774884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.378334 (E_RNA)
where:
Base-Base interactions energy: -371.958
where: short stacking energy: -154.865
Base-Backbone interact. energy: 0.291
local terms energy: -166.711830
where:
bonds (distance) C4'-P energy: -26.390
bonds (distance) P-C4' energy: -34.615
flat angles C4'-P-C4' energy: -37.728
flat angles P-C4'-P energy: -25.211
tors. eta vs tors. theta energy: -42.768
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: 5, replica: 3
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -522.267416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.267416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.555849 (E_RNA)
where:
Base-Base interactions energy: -350.015
where: short stacking energy: -143.194
Base-Backbone interact. energy: -0.952
local terms energy: -173.588781
where:
bonds (distance) C4'-P energy: -31.762
bonds (distance) P-C4' energy: -38.396
flat angles C4'-P-C4' energy: -38.140
flat angles P-C4'-P energy: -19.768
tors. eta vs tors. theta energy: -45.523
Dist. restrs. and SS energy: 2.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -493.036540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.036540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.768178 (E_RNA)
where:
Base-Base interactions energy: -342.954
where: short stacking energy: -119.220
Base-Backbone interact. energy: 0.443
local terms energy: -151.257616
where:
bonds (distance) C4'-P energy: -34.161
bonds (distance) P-C4' energy: -32.113
flat angles C4'-P-C4' energy: -30.705
flat angles P-C4'-P energy: -22.157
tors. eta vs tors. theta energy: -32.121
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: 7
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -471.232023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.232023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.448604 (E_RNA)
where:
Base-Base interactions energy: -321.342
where: short stacking energy: -123.668
Base-Backbone interact. energy: -0.429
local terms energy: -149.676932
where:
bonds (distance) C4'-P energy: -35.531
bonds (distance) P-C4' energy: -32.809
flat angles C4'-P-C4' energy: -31.874
flat angles P-C4'-P energy: -12.576
tors. eta vs tors. theta energy: -36.886
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -468.366434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.366434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.103772 (E_RNA)
where:
Base-Base interactions energy: -328.508
where: short stacking energy: -138.318
Base-Backbone interact. energy: 0.037
local terms energy: -140.632996
where:
bonds (distance) C4'-P energy: -29.893
bonds (distance) P-C4' energy: -25.011
flat angles C4'-P-C4' energy: -25.845
flat angles P-C4'-P energy: -19.260
tors. eta vs tors. theta energy: -40.623
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: 408
Temperature: 1.300000
Total energy: -422.139628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.139628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.512487 (E_RNA)
where:
Base-Base interactions energy: -297.943
where: short stacking energy: -114.865
Base-Backbone interact. energy: 0.959
local terms energy: -125.528516
where:
bonds (distance) C4'-P energy: -25.886
bonds (distance) P-C4' energy: -26.738
flat angles C4'-P-C4' energy: -26.865
flat angles P-C4'-P energy: -18.149
tors. eta vs tors. theta energy: -27.889
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: 10, replica: 10
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -448.942920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.942920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.992915 (E_RNA)
where:
Base-Base interactions energy: -299.356
where: short stacking energy: -117.801
Base-Backbone interact. energy: -0.362
local terms energy: -151.274790
where:
bonds (distance) C4'-P energy: -30.986
bonds (distance) P-C4' energy: -22.486
flat angles C4'-P-C4' energy: -32.309
flat angles P-C4'-P energy: -23.363
tors. eta vs tors. theta energy: -42.131
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: 1, replica: 1
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -558.915115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.915115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.312142 (E_RNA)
where:
Base-Base interactions energy: -396.586
where: short stacking energy: -152.226
Base-Backbone interact. energy: -0.422
local terms energy: -162.304975
where:
bonds (distance) C4'-P energy: -28.056
bonds (distance) P-C4' energy: -33.527
flat angles C4'-P-C4' energy: -36.706
flat angles P-C4'-P energy: -21.648
tors. eta vs tors. theta energy: -42.367
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: 409
Temperature: 0.950000
Total energy: -518.551973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.551973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.890274 (E_RNA)
where:
Base-Base interactions energy: -368.631
where: short stacking energy: -153.436
Base-Backbone interact. energy: -0.474
local terms energy: -149.785029
where:
bonds (distance) C4'-P energy: -23.328
bonds (distance) P-C4' energy: -34.359
flat angles C4'-P-C4' energy: -30.410
flat angles P-C4'-P energy: -20.351
tors. eta vs tors. theta energy: -41.337
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: 409
Temperature: 1.000000
Total energy: -535.616522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.616522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.794401 (E_RNA)
where:
Base-Base interactions energy: -371.216
where: short stacking energy: -151.407
Base-Backbone interact. energy: -0.564
local terms energy: -164.015228
where:
bonds (distance) C4'-P energy: -35.877
bonds (distance) P-C4' energy: -29.374
flat angles C4'-P-C4' energy: -35.502
flat angles P-C4'-P energy: -18.709
tors. eta vs tors. theta energy: -44.552
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: 4, replica: 3
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -525.898935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.898935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.745878 (E_RNA)
where:
Base-Base interactions energy: -357.258
where: short stacking energy: -146.818
Base-Backbone interact. energy: -1.379
local terms energy: -168.108883
where:
bonds (distance) C4'-P energy: -32.274
bonds (distance) P-C4' energy: -35.351
flat angles C4'-P-C4' energy: -37.475
flat angles P-C4'-P energy: -26.835
tors. eta vs tors. theta energy: -36.174
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -515.600326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.600326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.384887 (E_RNA)
where:
Base-Base interactions energy: -366.269
where: short stacking energy: -145.587
Base-Backbone interact. energy: -0.475
local terms energy: -149.641011
where:
bonds (distance) C4'-P energy: -26.057
bonds (distance) P-C4' energy: -26.637
flat angles C4'-P-C4' energy: -38.396
flat angles P-C4'-P energy: -16.864
tors. eta vs tors. theta energy: -41.688
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: 8
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -508.165372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.165372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.385884 (E_RNA)
where:
Base-Base interactions energy: -354.686
where: short stacking energy: -136.568
Base-Backbone interact. energy: -0.523
local terms energy: -153.176901
where:
bonds (distance) C4'-P energy: -29.315
bonds (distance) P-C4' energy: -34.215
flat angles C4'-P-C4' energy: -38.080
flat angles P-C4'-P energy: -15.189
tors. eta vs tors. theta energy: -36.378
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -465.471798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.471798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.492490 (E_RNA)
where:
Base-Base interactions energy: -332.350
where: short stacking energy: -134.977
Base-Backbone interact. energy: 2.098
local terms energy: -136.240469
where:
bonds (distance) C4'-P energy: -23.505
bonds (distance) P-C4' energy: -28.551
flat angles C4'-P-C4' energy: -32.916
flat angles P-C4'-P energy: -15.094
tors. eta vs tors. theta energy: -36.174
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: 8, replica: 9
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -422.971298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.971298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.113755 (E_RNA)
where:
Base-Base interactions energy: -295.088
where: short stacking energy: -115.614
Base-Backbone interact. energy: 1.879
local terms energy: -130.905204
where:
bonds (distance) C4'-P energy: -16.345
bonds (distance) P-C4' energy: -28.289
flat angles C4'-P-C4' energy: -37.434
flat angles P-C4'-P energy: -19.944
tors. eta vs tors. theta energy: -28.892
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: 9, replica: 2
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -438.551295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.551295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.065938 (E_RNA)
where:
Base-Base interactions energy: -305.541
where: short stacking energy: -114.143
Base-Backbone interact. energy: 0.949
local terms energy: -134.473931
where:
bonds (distance) C4'-P energy: -24.912
bonds (distance) P-C4' energy: -33.918
flat angles C4'-P-C4' energy: -28.107
flat angles P-C4'-P energy: -14.265
tors. eta vs tors. theta energy: -33.273
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -428.014251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.014251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.052041 (E_RNA)
where:
Base-Base interactions energy: -296.880
where: short stacking energy: -123.348
Base-Backbone interact. energy: -0.534
local terms energy: -131.638524
where:
bonds (distance) C4'-P energy: -30.282
bonds (distance) P-C4' energy: -27.429
flat angles C4'-P-C4' energy: -23.880
flat angles P-C4'-P energy: -17.316
tors. eta vs tors. theta energy: -32.732
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: 1
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -567.247499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.247499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.928836 (E_RNA)
where:
Base-Base interactions energy: -389.406
where: short stacking energy: -144.908
Base-Backbone interact. energy: -1.028
local terms energy: -177.494663
where:
bonds (distance) C4'-P energy: -37.414
bonds (distance) P-C4' energy: -30.920
flat angles C4'-P-C4' energy: -40.722
flat angles P-C4'-P energy: -23.474
tors. eta vs tors. theta energy: -44.965
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: 6
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -534.257246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.257246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.374868 (E_RNA)
where:
Base-Base interactions energy: -361.223
where: short stacking energy: -157.225
Base-Backbone interact. energy: 0.646
local terms energy: -173.797871
where:
bonds (distance) C4'-P energy: -29.896
bonds (distance) P-C4' energy: -34.745
flat angles C4'-P-C4' energy: -39.525
flat angles P-C4'-P energy: -26.307
tors. eta vs tors. theta energy: -43.326
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: 3
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -515.964139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.964139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.851438 (E_RNA)
where:
Base-Base interactions energy: -358.661
where: short stacking energy: -146.920
Base-Backbone interact. energy: -0.738
local terms energy: -157.452377
where:
bonds (distance) C4'-P energy: -26.507
bonds (distance) P-C4' energy: -34.373
flat angles C4'-P-C4' energy: -37.915
flat angles P-C4'-P energy: -19.401
tors. eta vs tors. theta energy: -39.256
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: 4, replica: 5
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -504.399871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.399871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.752412 (E_RNA)
where:
Base-Base interactions energy: -343.169
where: short stacking energy: -145.897
Base-Backbone interact. energy: -0.080
local terms energy: -161.503104
where:
bonds (distance) C4'-P energy: -30.750
bonds (distance) P-C4' energy: -29.927
flat angles C4'-P-C4' energy: -31.850
flat angles P-C4'-P energy: -24.755
tors. eta vs tors. theta energy: -44.221
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -511.252145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.252145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.026732 (E_RNA)
where:
Base-Base interactions energy: -359.748
where: short stacking energy: -132.617
Base-Backbone interact. energy: -0.858
local terms energy: -151.421475
where:
bonds (distance) C4'-P energy: -26.813
bonds (distance) P-C4' energy: -26.689
flat angles C4'-P-C4' energy: -35.533
flat angles P-C4'-P energy: -18.595
tors. eta vs tors. theta energy: -43.791
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: 4
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -479.658867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.658867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.982616 (E_RNA)
where:
Base-Base interactions energy: -333.564
where: short stacking energy: -143.970
Base-Backbone interact. energy: 5.652
local terms energy: -152.070721
where:
bonds (distance) C4'-P energy: -34.195
bonds (distance) P-C4' energy: -24.702
flat angles C4'-P-C4' energy: -32.826
flat angles P-C4'-P energy: -17.298
tors. eta vs tors. theta energy: -43.049
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: 7
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -466.591214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.591214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.165926 (E_RNA)
where:
Base-Base interactions energy: -313.847
where: short stacking energy: -118.911
Base-Backbone interact. energy: -1.684
local terms energy: -151.634616
where:
bonds (distance) C4'-P energy: -32.353
bonds (distance) P-C4' energy: -34.048
flat angles C4'-P-C4' energy: -29.349
flat angles P-C4'-P energy: -22.555
tors. eta vs tors. theta energy: -33.329
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -450.946361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.946361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.428202 (E_RNA)
where:
Base-Base interactions energy: -315.084
where: short stacking energy: -126.004
Base-Backbone interact. energy: -0.625
local terms energy: -135.719023
where:
bonds (distance) C4'-P energy: -24.160
bonds (distance) P-C4' energy: -26.240
flat angles C4'-P-C4' energy: -32.544
flat angles P-C4'-P energy: -15.616
tors. eta vs tors. theta energy: -37.159
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -437.452313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.452313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.626346 (E_RNA)
where:
Base-Base interactions energy: -310.225
where: short stacking energy: -121.145
Base-Backbone interact. energy: -0.492
local terms energy: -126.909519
where:
bonds (distance) C4'-P energy: -23.923
bonds (distance) P-C4' energy: -28.031
flat angles C4'-P-C4' energy: -28.513
flat angles P-C4'-P energy: -12.591
tors. eta vs tors. theta energy: -33.851
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: 2
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -440.869424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.869424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.317137 (E_RNA)
where:
Base-Base interactions energy: -317.055
where: short stacking energy: -125.072
Base-Backbone interact. energy: 2.911
local terms energy: -127.172567
where:
bonds (distance) C4'-P energy: -23.334
bonds (distance) P-C4' energy: -32.547
flat angles C4'-P-C4' energy: -24.972
flat angles P-C4'-P energy: -20.887
tors. eta vs tors. theta energy: -25.433
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -545.851896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.851896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.809549 (E_RNA)
where:
Base-Base interactions energy: -379.539
where: short stacking energy: -152.564
Base-Backbone interact. energy: 0.662
local terms energy: -167.932090
where:
bonds (distance) C4'-P energy: -31.581
bonds (distance) P-C4' energy: -32.777
flat angles C4'-P-C4' energy: -37.044
flat angles P-C4'-P energy: -25.609
tors. eta vs tors. theta energy: -40.921
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -542.454773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.454773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.119727 (E_RNA)
where:
Base-Base interactions energy: -365.494
where: short stacking energy: -145.659
Base-Backbone interact. energy: -0.500
local terms energy: -177.125146
where:
bonds (distance) C4'-P energy: -35.946
bonds (distance) P-C4' energy: -37.747
flat angles C4'-P-C4' energy: -37.576
flat angles P-C4'-P energy: -26.082
tors. eta vs tors. theta energy: -39.774
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: 3
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -538.083486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.083486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.445048 (E_RNA)
where:
Base-Base interactions energy: -372.154
where: short stacking energy: -148.418
Base-Backbone interact. energy: -0.655
local terms energy: -165.635157
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -27.007
flat angles C4'-P-C4' energy: -37.134
flat angles P-C4'-P energy: -24.660
tors. eta vs tors. theta energy: -47.684
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -525.675914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.675914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.092597 (E_RNA)
where:
Base-Base interactions energy: -360.623
where: short stacking energy: -138.926
Base-Backbone interact. energy: -0.334
local terms energy: -165.136241
where:
bonds (distance) C4'-P energy: -32.611
bonds (distance) P-C4' energy: -28.908
flat angles C4'-P-C4' energy: -40.508
flat angles P-C4'-P energy: -19.755
tors. eta vs tors. theta energy: -43.354
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: 5
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -517.691793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.691793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.479372 (E_RNA)
where:
Base-Base interactions energy: -358.039
where: short stacking energy: -154.308
Base-Backbone interact. energy: -0.888
local terms energy: -159.552923
where:
bonds (distance) C4'-P energy: -29.826
bonds (distance) P-C4' energy: -31.758
flat angles C4'-P-C4' energy: -32.693
flat angles P-C4'-P energy: -20.600
tors. eta vs tors. theta energy: -44.676
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: 7
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -477.169741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.169741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.554631 (E_RNA)
where:
Base-Base interactions energy: -333.951
where: short stacking energy: -135.763
Base-Backbone interact. energy: -0.733
local terms energy: -142.871117
where:
bonds (distance) C4'-P energy: -31.557
bonds (distance) P-C4' energy: -26.140
flat angles C4'-P-C4' energy: -33.420
flat angles P-C4'-P energy: -16.010
tors. eta vs tors. theta energy: -35.743
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -463.217067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.217067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.607454 (E_RNA)
where:
Base-Base interactions energy: -311.577
where: short stacking energy: -126.614
Base-Backbone interact. energy: -0.664
local terms energy: -153.366023
where:
bonds (distance) C4'-P energy: -29.081
bonds (distance) P-C4' energy: -30.436
flat angles C4'-P-C4' energy: -31.835
flat angles P-C4'-P energy: -23.866
tors. eta vs tors. theta energy: -38.148
Dist. restrs. and SS energy: 2.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -447.840223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.840223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.207587 (E_RNA)
where:
Base-Base interactions energy: -319.315
where: short stacking energy: -114.816
Base-Backbone interact. energy: -0.630
local terms energy: -128.262161
where:
bonds (distance) C4'-P energy: -23.415
bonds (distance) P-C4' energy: -24.388
flat angles C4'-P-C4' energy: -30.642
flat angles P-C4'-P energy: -22.273
tors. eta vs tors. theta energy: -27.543
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: 9, replica: 9
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -421.153574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.153574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.414748 (E_RNA)
where:
Base-Base interactions energy: -281.763
where: short stacking energy: -101.061
Base-Backbone interact. energy: -0.523
local terms energy: -139.128883
where:
bonds (distance) C4'-P energy: -27.699
bonds (distance) P-C4' energy: -31.564
flat angles C4'-P-C4' energy: -29.788
flat angles P-C4'-P energy: -23.374
tors. eta vs tors. theta energy: -26.703
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -423.330590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.330590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.543478 (E_RNA)
where:
Base-Base interactions energy: -306.639
where: short stacking energy: -112.852
Base-Backbone interact. energy: -0.948
local terms energy: -115.956445
where:
bonds (distance) C4'-P energy: -21.812
bonds (distance) P-C4' energy: -25.427
flat angles C4'-P-C4' energy: -31.636
flat angles P-C4'-P energy: -9.385
tors. eta vs tors. theta energy: -27.696
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: 1
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -558.046419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.046419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.878713 (E_RNA)
where:
Base-Base interactions energy: -389.813
where: short stacking energy: -150.137
Base-Backbone interact. energy: -1.502
local terms energy: -167.563697
where:
bonds (distance) C4'-P energy: -30.400
bonds (distance) P-C4' energy: -35.604
flat angles C4'-P-C4' energy: -38.738
flat angles P-C4'-P energy: -23.460
tors. eta vs tors. theta energy: -39.362
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: 6
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -535.895246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.895246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.166029 (E_RNA)
where:
Base-Base interactions energy: -378.948
where: short stacking energy: -152.728
Base-Backbone interact. energy: -0.423
local terms energy: -156.795064
where:
bonds (distance) C4'-P energy: -28.517
bonds (distance) P-C4' energy: -30.339
flat angles C4'-P-C4' energy: -36.016
flat angles P-C4'-P energy: -21.798
tors. eta vs tors. theta energy: -40.125
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -518.198182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.198182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.926515 (E_RNA)
where:
Base-Base interactions energy: -344.699
where: short stacking energy: -144.937
Base-Backbone interact. energy: -1.637
local terms energy: -172.590704
where:
bonds (distance) C4'-P energy: -36.534
bonds (distance) P-C4' energy: -35.281
flat angles C4'-P-C4' energy: -34.226
flat angles P-C4'-P energy: -23.300
tors. eta vs tors. theta energy: -43.250
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: 4, replica: 3
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -515.420020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.420020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.690751 (E_RNA)
where:
Base-Base interactions energy: -369.603
where: short stacking energy: -141.763
Base-Backbone interact. energy: -0.445
local terms energy: -145.642814
where:
bonds (distance) C4'-P energy: -27.620
bonds (distance) P-C4' energy: -25.395
flat angles C4'-P-C4' energy: -32.686
flat angles P-C4'-P energy: -21.397
tors. eta vs tors. theta energy: -38.545
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: 5, replica: 7
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -485.668719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.668719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.002036 (E_RNA)
where:
Base-Base interactions energy: -340.918
where: short stacking energy: -141.339
Base-Backbone interact. energy: -0.435
local terms energy: -144.648941
where:
bonds (distance) C4'-P energy: -21.443
bonds (distance) P-C4' energy: -23.502
flat angles C4'-P-C4' energy: -32.685
flat angles P-C4'-P energy: -20.891
tors. eta vs tors. theta energy: -46.128
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: 6, replica: 5
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -509.785001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.785001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.224148 (E_RNA)
where:
Base-Base interactions energy: -353.090
where: short stacking energy: -139.368
Base-Backbone interact. energy: -0.378
local terms energy: -156.755970
where:
bonds (distance) C4'-P energy: -27.856
bonds (distance) P-C4' energy: -32.863
flat angles C4'-P-C4' energy: -35.404
flat angles P-C4'-P energy: -22.668
tors. eta vs tors. theta energy: -37.965
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: 412
Temperature: 1.200000
Total energy: -455.836907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.836907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.107017 (E_RNA)
where:
Base-Base interactions energy: -317.920
where: short stacking energy: -120.921
Base-Backbone interact. energy: 1.418
local terms energy: -140.605234
where:
bonds (distance) C4'-P energy: -20.077
bonds (distance) P-C4' energy: -27.380
flat angles C4'-P-C4' energy: -32.233
flat angles P-C4'-P energy: -26.598
tors. eta vs tors. theta energy: -34.317
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -473.586512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.586512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.988600 (E_RNA)
where:
Base-Base interactions energy: -326.985
where: short stacking energy: -136.064
Base-Backbone interact. energy: -0.845
local terms energy: -146.158124
where:
bonds (distance) C4'-P energy: -26.954
bonds (distance) P-C4' energy: -24.380
flat angles C4'-P-C4' energy: -35.014
flat angles P-C4'-P energy: -21.305
tors. eta vs tors. theta energy: -38.506
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: 9, replica: 2
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -445.335338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.335338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.138618 (E_RNA)
where:
Base-Base interactions energy: -297.926
where: short stacking energy: -119.624
Base-Backbone interact. energy: -0.478
local terms energy: -147.735267
where:
bonds (distance) C4'-P energy: -31.694
bonds (distance) P-C4' energy: -32.110
flat angles C4'-P-C4' energy: -26.304
flat angles P-C4'-P energy: -19.193
tors. eta vs tors. theta energy: -38.434
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -406.776882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.776882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.931236 (E_RNA)
where:
Base-Base interactions energy: -301.849
where: short stacking energy: -116.105
Base-Backbone interact. energy: 0.304
local terms energy: -105.386474
where:
bonds (distance) C4'-P energy: -20.675
bonds (distance) P-C4' energy: -17.463
flat angles C4'-P-C4' energy: -25.532
flat angles P-C4'-P energy: -16.403
tors. eta vs tors. theta energy: -25.313
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: 1, replica: 1
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -562.661092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.661092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.250974 (E_RNA)
where:
Base-Base interactions energy: -393.146
where: short stacking energy: -154.542
Base-Backbone interact. energy: -3.388
local terms energy: -166.716793
where:
bonds (distance) C4'-P energy: -30.365
bonds (distance) P-C4' energy: -31.369
flat angles C4'-P-C4' energy: -40.907
flat angles P-C4'-P energy: -20.135
tors. eta vs tors. theta energy: -43.941
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -533.399325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.399325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.584013 (E_RNA)
where:
Base-Base interactions energy: -372.536
where: short stacking energy: -158.639
Base-Backbone interact. energy: -0.773
local terms energy: -160.274254
where:
bonds (distance) C4'-P energy: -31.974
bonds (distance) P-C4' energy: -31.676
flat angles C4'-P-C4' energy: -37.983
flat angles P-C4'-P energy: -16.812
tors. eta vs tors. theta energy: -41.829
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -524.425253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.425253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.617615 (E_RNA)
where:
Base-Base interactions energy: -356.329
where: short stacking energy: -141.547
Base-Backbone interact. energy: -0.046
local terms energy: -168.242504
where:
bonds (distance) C4'-P energy: -34.803
bonds (distance) P-C4' energy: -33.111
flat angles C4'-P-C4' energy: -34.330
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -43.364
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: 7
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -504.257092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.257092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.479841 (E_RNA)
where:
Base-Base interactions energy: -342.192
where: short stacking energy: -138.422
Base-Backbone interact. energy: -1.648
local terms energy: -160.639768
where:
bonds (distance) C4'-P energy: -38.081
bonds (distance) P-C4' energy: -35.443
flat angles C4'-P-C4' energy: -32.467
flat angles P-C4'-P energy: -17.199
tors. eta vs tors. theta energy: -37.449
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: 5, replica: 3
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -513.852947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.852947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.122161 (E_RNA)
where:
Base-Base interactions energy: -358.824
where: short stacking energy: -146.737
Base-Backbone interact. energy: 4.061
local terms energy: -159.359514
where:
bonds (distance) C4'-P energy: -29.864
bonds (distance) P-C4' energy: -34.136
flat angles C4'-P-C4' energy: -32.716
flat angles P-C4'-P energy: -26.312
tors. eta vs tors. theta energy: -36.332
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: 6, replica: 10
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -482.895129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.895129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.092967 (E_RNA)
where:
Base-Base interactions energy: -329.481
where: short stacking energy: -127.488
Base-Backbone interact. energy: -0.472
local terms energy: -154.140136
where:
bonds (distance) C4'-P energy: -32.862
bonds (distance) P-C4' energy: -31.033
flat angles C4'-P-C4' energy: -31.472
flat angles P-C4'-P energy: -21.745
tors. eta vs tors. theta energy: -37.028
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: 7, replica: 5
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -484.327009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.327009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.580337 (E_RNA)
where:
Base-Base interactions energy: -343.650
where: short stacking energy: -130.768
Base-Backbone interact. energy: 5.407
local terms energy: -146.337313
where:
bonds (distance) C4'-P energy: -20.565
bonds (distance) P-C4' energy: -31.490
flat angles C4'-P-C4' energy: -34.056
flat angles P-C4'-P energy: -20.925
tors. eta vs tors. theta energy: -39.301
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -444.698329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.698329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.117814 (E_RNA)
where:
Base-Base interactions energy: -317.256
where: short stacking energy: -135.006
Base-Backbone interact. energy: 2.701
local terms energy: -130.563097
where:
bonds (distance) C4'-P energy: -28.484
bonds (distance) P-C4' energy: -25.023
flat angles C4'-P-C4' energy: -25.444
flat angles P-C4'-P energy: -13.914
tors. eta vs tors. theta energy: -37.698
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -443.138614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.138614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.257412 (E_RNA)
where:
Base-Base interactions energy: -310.251
where: short stacking energy: -125.663
Base-Backbone interact. energy: -0.619
local terms energy: -134.387324
where:
bonds (distance) C4'-P energy: -24.415
bonds (distance) P-C4' energy: -27.177
flat angles C4'-P-C4' energy: -28.097
flat angles P-C4'-P energy: -21.659
tors. eta vs tors. theta energy: -33.040
Dist. restrs. and SS energy: 2.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -383.663852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.663852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.164220 (E_RNA)
where:
Base-Base interactions energy: -267.737
where: short stacking energy: -95.383
Base-Backbone interact. energy: 2.198
local terms energy: -119.625266
where:
bonds (distance) C4'-P energy: -27.928
bonds (distance) P-C4' energy: -27.346
flat angles C4'-P-C4' energy: -28.132
flat angles P-C4'-P energy: -10.417
tors. eta vs tors. theta energy: -25.803
Dist. restrs. and SS energy: 1.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -549.507459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.507459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.775369 (E_RNA)
where:
Base-Base interactions energy: -379.133
where: short stacking energy: -161.046
Base-Backbone interact. energy: 1.915
local terms energy: -172.556794
where:
bonds (distance) C4'-P energy: -31.448
bonds (distance) P-C4' energy: -35.965
flat angles C4'-P-C4' energy: -31.669
flat angles P-C4'-P energy: -29.338
tors. eta vs tors. theta energy: -44.136
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -557.870905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.870905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.340889 (E_RNA)
where:
Base-Base interactions energy: -393.189
where: short stacking energy: -154.328
Base-Backbone interact. energy: -0.476
local terms energy: -164.676291
where:
bonds (distance) C4'-P energy: -25.247
bonds (distance) P-C4' energy: -35.018
flat angles C4'-P-C4' energy: -34.250
flat angles P-C4'-P energy: -26.992
tors. eta vs tors. theta energy: -43.170
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -528.293380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.293380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.860734 (E_RNA)
where:
Base-Base interactions energy: -364.928
where: short stacking energy: -157.680
Base-Backbone interact. energy: 5.243
local terms energy: -169.175705
where:
bonds (distance) C4'-P energy: -32.409
bonds (distance) P-C4' energy: -29.970
flat angles C4'-P-C4' energy: -39.845
flat angles P-C4'-P energy: -22.379
tors. eta vs tors. theta energy: -44.573
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -508.159564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.159564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.583844 (E_RNA)
where:
Base-Base interactions energy: -341.080
where: short stacking energy: -150.488
Base-Backbone interact. energy: -0.434
local terms energy: -167.069922
where:
bonds (distance) C4'-P energy: -35.093
bonds (distance) P-C4' energy: -32.594
flat angles C4'-P-C4' energy: -35.626
flat angles P-C4'-P energy: -24.301
tors. eta vs tors. theta energy: -39.457
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -519.144604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.144604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.316367 (E_RNA)
where:
Base-Base interactions energy: -349.789
where: short stacking energy: -145.116
Base-Backbone interact. energy: -0.858
local terms energy: -168.669738
where:
bonds (distance) C4'-P energy: -38.549
bonds (distance) P-C4' energy: -31.110
flat angles C4'-P-C4' energy: -33.119
flat angles P-C4'-P energy: -25.635
tors. eta vs tors. theta energy: -40.256
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -483.311405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.311405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.826051 (E_RNA)
where:
Base-Base interactions energy: -325.305
where: short stacking energy: -135.529
Base-Backbone interact. energy: -1.261
local terms energy: -157.259952
where:
bonds (distance) C4'-P energy: -33.511
bonds (distance) P-C4' energy: -25.959
flat angles C4'-P-C4' energy: -37.255
flat angles P-C4'-P energy: -19.497
tors. eta vs tors. theta energy: -41.037
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -483.180584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.180584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.804270 (E_RNA)
where:
Base-Base interactions energy: -338.716
where: short stacking energy: -127.107
Base-Backbone interact. energy: -1.550
local terms energy: -145.538743
where:
bonds (distance) C4'-P energy: -31.218
bonds (distance) P-C4' energy: -25.791
flat angles C4'-P-C4' energy: -32.332
flat angles P-C4'-P energy: -20.648
tors. eta vs tors. theta energy: -35.549
Dist. restrs. and SS energy: 2.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -445.585044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.585044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.122346 (E_RNA)
where:
Base-Base interactions energy: -309.839
where: short stacking energy: -129.509
Base-Backbone interact. energy: -1.008
local terms energy: -135.275889
where:
bonds (distance) C4'-P energy: -27.603
bonds (distance) P-C4' energy: -25.546
flat angles C4'-P-C4' energy: -35.999
flat angles P-C4'-P energy: -12.774
tors. eta vs tors. theta energy: -33.354
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: 4
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -454.334919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.334919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.119875 (E_RNA)
where:
Base-Base interactions energy: -305.736
where: short stacking energy: -123.406
Base-Backbone interact. energy: -0.238
local terms energy: -149.145145
where:
bonds (distance) C4'-P energy: -34.247
bonds (distance) P-C4' energy: -32.094
flat angles C4'-P-C4' energy: -28.206
flat angles P-C4'-P energy: -19.240
tors. eta vs tors. theta energy: -35.358
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -418.127396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.127396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.508827 (E_RNA)
where:
Base-Base interactions energy: -302.027
where: short stacking energy: -112.786
Base-Backbone interact. energy: 1.438
local terms energy: -117.919512
where:
bonds (distance) C4'-P energy: -25.630
bonds (distance) P-C4' energy: -24.670
flat angles C4'-P-C4' energy: -28.007
flat angles P-C4'-P energy: -4.035
tors. eta vs tors. theta energy: -35.577
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: 8
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -537.812385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.812385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.606419 (E_RNA)
where:
Base-Base interactions energy: -374.843
where: short stacking energy: -156.875
Base-Backbone interact. energy: -0.500
local terms energy: -163.263226
where:
bonds (distance) C4'-P energy: -29.291
bonds (distance) P-C4' energy: -39.350
flat angles C4'-P-C4' energy: -31.303
flat angles P-C4'-P energy: -21.459
tors. eta vs tors. theta energy: -41.860
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -555.823666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.823666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.290406 (E_RNA)
where:
Base-Base interactions energy: -392.484
where: short stacking energy: -155.960
Base-Backbone interact. energy: -1.110
local terms energy: -162.696605
where:
bonds (distance) C4'-P energy: -26.382
bonds (distance) P-C4' energy: -32.592
flat angles C4'-P-C4' energy: -35.639
flat angles P-C4'-P energy: -26.883
tors. eta vs tors. theta energy: -41.201
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -527.592530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.592530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.019650 (E_RNA)
where:
Base-Base interactions energy: -365.005
where: short stacking energy: -147.809
Base-Backbone interact. energy: -0.455
local terms energy: -162.560061
where:
bonds (distance) C4'-P energy: -31.535
bonds (distance) P-C4' energy: -30.242
flat angles C4'-P-C4' energy: -35.650
flat angles P-C4'-P energy: -22.749
tors. eta vs tors. theta energy: -42.384
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: 10
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -510.977401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.977401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.327905 (E_RNA)
where:
Base-Base interactions energy: -353.352
where: short stacking energy: -137.615
Base-Backbone interact. energy: 0.537
local terms energy: -158.512442
where:
bonds (distance) C4'-P energy: -31.395
bonds (distance) P-C4' energy: -31.223
flat angles C4'-P-C4' energy: -34.760
flat angles P-C4'-P energy: -27.129
tors. eta vs tors. theta energy: -34.006
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -482.733536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.733536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.985510 (E_RNA)
where:
Base-Base interactions energy: -328.180
where: short stacking energy: -137.568
Base-Backbone interact. energy: -0.153
local terms energy: -154.652793
where:
bonds (distance) C4'-P energy: -28.507
bonds (distance) P-C4' energy: -30.373
flat angles C4'-P-C4' energy: -29.378
flat angles P-C4'-P energy: -25.200
tors. eta vs tors. theta energy: -41.196
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: 6, replica: 5
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -492.125022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.125022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.593401 (E_RNA)
where:
Base-Base interactions energy: -346.018
where: short stacking energy: -125.198
Base-Backbone interact. energy: -1.323
local terms energy: -145.252193
where:
bonds (distance) C4'-P energy: -29.859
bonds (distance) P-C4' energy: -29.498
flat angles C4'-P-C4' energy: -33.361
flat angles P-C4'-P energy: -15.232
tors. eta vs tors. theta energy: -37.302
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: 7, replica: 3
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -464.370795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.370795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.211167 (E_RNA)
where:
Base-Base interactions energy: -326.641
where: short stacking energy: -131.159
Base-Backbone interact. energy: 0.672
local terms energy: -139.242355
where:
bonds (distance) C4'-P energy: -15.860
bonds (distance) P-C4' energy: -29.463
flat angles C4'-P-C4' energy: -35.697
flat angles P-C4'-P energy: -23.091
tors. eta vs tors. theta energy: -35.131
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: 8, replica: 2
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -437.176132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.176132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.234466 (E_RNA)
where:
Base-Base interactions energy: -311.582
where: short stacking energy: -122.174
Base-Backbone interact. energy: -0.157
local terms energy: -125.495342
where:
bonds (distance) C4'-P energy: -25.182
bonds (distance) P-C4' energy: -23.682
flat angles C4'-P-C4' energy: -23.236
flat angles P-C4'-P energy: -18.593
tors. eta vs tors. theta energy: -34.802
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: 9, replica: 4
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -457.632933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.632933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.429799 (E_RNA)
where:
Base-Base interactions energy: -332.030
where: short stacking energy: -134.658
Base-Backbone interact. energy: 0.335
local terms energy: -126.734792
where:
bonds (distance) C4'-P energy: -22.819
bonds (distance) P-C4' energy: -27.757
flat angles C4'-P-C4' energy: -25.494
flat angles P-C4'-P energy: -13.794
tors. eta vs tors. theta energy: -36.871
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: 415
Temperature: 1.350000
Total energy: -429.842774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.842774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.987338 (E_RNA)
where:
Base-Base interactions energy: -309.427
where: short stacking energy: -117.352
Base-Backbone interact. energy: 0.487
local terms energy: -121.047096
where:
bonds (distance) C4'-P energy: -23.116
bonds (distance) P-C4' energy: -26.277
flat angles C4'-P-C4' energy: -31.070
flat angles P-C4'-P energy: -8.521
tors. eta vs tors. theta energy: -32.063
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: 1, replica: 1
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -560.465170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.465170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.718203 (E_RNA)
where:
Base-Base interactions energy: -389.624
where: short stacking energy: -150.826
Base-Backbone interact. energy: -1.369
local terms energy: -169.725762
where:
bonds (distance) C4'-P energy: -32.009
bonds (distance) P-C4' energy: -33.157
flat angles C4'-P-C4' energy: -39.348
flat angles P-C4'-P energy: -22.273
tors. eta vs tors. theta energy: -42.940
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: 8
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -525.471826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.471826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.623935 (E_RNA)
where:
Base-Base interactions energy: -357.778
where: short stacking energy: -137.568
Base-Backbone interact. energy: -0.870
local terms energy: -166.976364
where:
bonds (distance) C4'-P energy: -29.652
bonds (distance) P-C4' energy: -38.495
flat angles C4'-P-C4' energy: -38.047
flat angles P-C4'-P energy: -23.018
tors. eta vs tors. theta energy: -37.764
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -530.769182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.769182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.852436 (E_RNA)
where:
Base-Base interactions energy: -360.655
where: short stacking energy: -150.733
Base-Backbone interact. energy: -0.925
local terms energy: -169.272220
where:
bonds (distance) C4'-P energy: -25.664
bonds (distance) P-C4' energy: -36.516
flat angles C4'-P-C4' energy: -33.968
flat angles P-C4'-P energy: -26.354
tors. eta vs tors. theta energy: -46.770
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: 7
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -523.765823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.765823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.028959 (E_RNA)
where:
Base-Base interactions energy: -358.993
where: short stacking energy: -149.175
Base-Backbone interact. energy: -0.532
local terms energy: -164.503851
where:
bonds (distance) C4'-P energy: -32.352
bonds (distance) P-C4' energy: -32.461
flat angles C4'-P-C4' energy: -37.636
flat angles P-C4'-P energy: -21.268
tors. eta vs tors. theta energy: -40.787
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -509.461374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.461374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.010288 (E_RNA)
where:
Base-Base interactions energy: -351.824
where: short stacking energy: -130.903
Base-Backbone interact. energy: -2.034
local terms energy: -156.151589
where:
bonds (distance) C4'-P energy: -33.268
bonds (distance) P-C4' energy: -29.889
flat angles C4'-P-C4' energy: -35.012
flat angles P-C4'-P energy: -21.419
tors. eta vs tors. theta energy: -36.564
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: 6, replica: 6
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -486.301199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.301199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.488213 (E_RNA)
where:
Base-Base interactions energy: -341.208
where: short stacking energy: -130.670
Base-Backbone interact. energy: -1.639
local terms energy: -143.641511
where:
bonds (distance) C4'-P energy: -29.512
bonds (distance) P-C4' energy: -27.787
flat angles C4'-P-C4' energy: -31.587
flat angles P-C4'-P energy: -24.136
tors. eta vs tors. theta energy: -30.620
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: 2
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -440.621791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.621791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.858388 (E_RNA)
where:
Base-Base interactions energy: -309.659
where: short stacking energy: -121.573
Base-Backbone interact. energy: -0.366
local terms energy: -130.834243
where:
bonds (distance) C4'-P energy: -21.248
bonds (distance) P-C4' energy: -23.704
flat angles C4'-P-C4' energy: -35.762
flat angles P-C4'-P energy: -20.319
tors. eta vs tors. theta energy: -29.802
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: 3
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -452.165559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.165559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.521260 (E_RNA)
where:
Base-Base interactions energy: -310.938
where: short stacking energy: -121.767
Base-Backbone interact. energy: 0.302
local terms energy: -142.885052
where:
bonds (distance) C4'-P energy: -27.698
bonds (distance) P-C4' energy: -36.530
flat angles C4'-P-C4' energy: -26.105
flat angles P-C4'-P energy: -15.559
tors. eta vs tors. theta energy: -36.993
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: 9
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -429.293962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.293962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.881167 (E_RNA)
where:
Base-Base interactions energy: -306.515
where: short stacking energy: -118.057
Base-Backbone interact. energy: 1.067
local terms energy: -124.433257
where:
bonds (distance) C4'-P energy: -18.975
bonds (distance) P-C4' energy: -29.793
flat angles C4'-P-C4' energy: -27.086
flat angles P-C4'-P energy: -16.029
tors. eta vs tors. theta energy: -32.551
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -434.766562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.766562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.185123 (E_RNA)
where:
Base-Base interactions energy: -309.508
where: short stacking energy: -116.757
Base-Backbone interact. energy: -1.035
local terms energy: -124.642319
where:
bonds (distance) C4'-P energy: -24.410
bonds (distance) P-C4' energy: -26.485
flat angles C4'-P-C4' energy: -30.217
flat angles P-C4'-P energy: -15.001
tors. eta vs tors. theta energy: -28.528
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: 1
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -562.709716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.709716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.802090 (E_RNA)
where:
Base-Base interactions energy: -402.293
where: short stacking energy: -148.607
Base-Backbone interact. energy: -1.588
local terms energy: -159.920820
where:
bonds (distance) C4'-P energy: -20.079
bonds (distance) P-C4' energy: -38.684
flat angles C4'-P-C4' energy: -35.913
flat angles P-C4'-P energy: -19.841
tors. eta vs tors. theta energy: -45.404
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -547.273282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.273282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.317254 (E_RNA)
where:
Base-Base interactions energy: -384.902
where: short stacking energy: -153.937
Base-Backbone interact. energy: -1.067
local terms energy: -161.347956
where:
bonds (distance) C4'-P energy: -27.124
bonds (distance) P-C4' energy: -36.020
flat angles C4'-P-C4' energy: -36.311
flat angles P-C4'-P energy: -17.169
tors. eta vs tors. theta energy: -44.723
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -527.569976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.569976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.121962 (E_RNA)
where:
Base-Base interactions energy: -363.375
where: short stacking energy: -151.512
Base-Backbone interact. energy: -0.341
local terms energy: -164.405797
where:
bonds (distance) C4'-P energy: -26.735
bonds (distance) P-C4' energy: -28.504
flat angles C4'-P-C4' energy: -36.755
flat angles P-C4'-P energy: -25.280
tors. eta vs tors. theta energy: -47.132
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -518.530834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.530834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.651128 (E_RNA)
where:
Base-Base interactions energy: -368.221
where: short stacking energy: -138.377
Base-Backbone interact. energy: -0.720
local terms energy: -149.710430
where:
bonds (distance) C4'-P energy: -25.234
bonds (distance) P-C4' energy: -32.387
flat angles C4'-P-C4' energy: -33.460
flat angles P-C4'-P energy: -22.815
tors. eta vs tors. theta energy: -35.813
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -512.523039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.523039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.111719 (E_RNA)
where:
Base-Base interactions energy: -359.068
where: short stacking energy: -150.436
Base-Backbone interact. energy: -0.661
local terms energy: -153.382345
where:
bonds (distance) C4'-P energy: -26.235
bonds (distance) P-C4' energy: -30.471
flat angles C4'-P-C4' energy: -34.523
flat angles P-C4'-P energy: -20.843
tors. eta vs tors. theta energy: -41.310
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: 6, replica: 6
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -463.775970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.775970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.017633 (E_RNA)
where:
Base-Base interactions energy: -334.657
where: short stacking energy: -124.192
Base-Backbone interact. energy: -1.654
local terms energy: -127.706804
where:
bonds (distance) C4'-P energy: -24.726
bonds (distance) P-C4' energy: -23.016
flat angles C4'-P-C4' energy: -31.734
flat angles P-C4'-P energy: -18.990
tors. eta vs tors. theta energy: -29.240
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: 417
Temperature: 1.200000
Total energy: -464.502437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.502437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.584167 (E_RNA)
where:
Base-Base interactions energy: -334.159
where: short stacking energy: -127.562
Base-Backbone interact. energy: -1.095
local terms energy: -129.330482
where:
bonds (distance) C4'-P energy: -21.589
bonds (distance) P-C4' energy: -32.181
flat angles C4'-P-C4' energy: -25.913
flat angles P-C4'-P energy: -18.742
tors. eta vs tors. theta energy: -30.905
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: 417
Temperature: 1.250000
Total energy: -467.565265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.565265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.344704 (E_RNA)
where:
Base-Base interactions energy: -306.591
where: short stacking energy: -116.026
Base-Backbone interact. energy: -1.442
local terms energy: -160.312294
where:
bonds (distance) C4'-P energy: -30.564
bonds (distance) P-C4' energy: -35.842
flat angles C4'-P-C4' energy: -28.004
flat angles P-C4'-P energy: -26.175
tors. eta vs tors. theta energy: -39.728
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: 3
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -441.668517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.668517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.242984 (E_RNA)
where:
Base-Base interactions energy: -294.495
where: short stacking energy: -118.490
Base-Backbone interact. energy: 3.123
local terms energy: -154.870582
where:
bonds (distance) C4'-P energy: -27.241
bonds (distance) P-C4' energy: -34.014
flat angles C4'-P-C4' energy: -34.525
flat angles P-C4'-P energy: -23.598
tors. eta vs tors. theta energy: -35.493
Dist. restrs. and SS energy: 4.574 (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: 4
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -411.813720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.813720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.896758 (E_RNA)
where:
Base-Base interactions energy: -298.172
where: short stacking energy: -107.689
Base-Backbone interact. energy: 0.988
local terms energy: -116.712855
where:
bonds (distance) C4'-P energy: -20.384
bonds (distance) P-C4' energy: -21.177
flat angles C4'-P-C4' energy: -28.735
flat angles P-C4'-P energy: -15.774
tors. eta vs tors. theta energy: -30.642
Dist. restrs. and SS energy: 2.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -568.818341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.818341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.394448 (E_RNA)
where:
Base-Base interactions energy: -402.323
where: short stacking energy: -157.071
Base-Backbone interact. energy: -1.104
local terms energy: -165.966977
where:
bonds (distance) C4'-P energy: -32.980
bonds (distance) P-C4' energy: -28.845
flat angles C4'-P-C4' energy: -38.751
flat angles P-C4'-P energy: -17.691
tors. eta vs tors. theta energy: -47.699
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: 10
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -538.824952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.824952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.031580 (E_RNA)
where:
Base-Base interactions energy: -361.805
where: short stacking energy: -148.400
Base-Backbone interact. energy: -0.356
local terms energy: -176.870662
where:
bonds (distance) C4'-P energy: -33.954
bonds (distance) P-C4' energy: -37.786
flat angles C4'-P-C4' energy: -37.015
flat angles P-C4'-P energy: -22.458
tors. eta vs tors. theta energy: -45.659
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -531.678808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.678808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.386055 (E_RNA)
where:
Base-Base interactions energy: -369.141
where: short stacking energy: -154.143
Base-Backbone interact. energy: -1.383
local terms energy: -161.861602
where:
bonds (distance) C4'-P energy: -35.021
bonds (distance) P-C4' energy: -32.279
flat angles C4'-P-C4' energy: -35.463
flat angles P-C4'-P energy: -18.981
tors. eta vs tors. theta energy: -40.118
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -514.999769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.999769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.408438 (E_RNA)
where:
Base-Base interactions energy: -347.905
where: short stacking energy: -146.931
Base-Backbone interact. energy: 1.785
local terms energy: -169.288289
where:
bonds (distance) C4'-P energy: -31.767
bonds (distance) P-C4' energy: -36.911
flat angles C4'-P-C4' energy: -32.419
flat angles P-C4'-P energy: -24.828
tors. eta vs tors. theta energy: -43.364
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: 6
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -490.986141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.986141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.565793 (E_RNA)
where:
Base-Base interactions energy: -340.685
where: short stacking energy: -136.909
Base-Backbone interact. energy: 0.155
local terms energy: -151.035288
where:
bonds (distance) C4'-P energy: -25.964
bonds (distance) P-C4' energy: -31.329
flat angles C4'-P-C4' energy: -35.356
flat angles P-C4'-P energy: -23.502
tors. eta vs tors. theta energy: -34.884
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: 5
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -493.234534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.234534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.908927 (E_RNA)
where:
Base-Base interactions energy: -343.766
where: short stacking energy: -139.046
Base-Backbone interact. energy: -1.339
local terms energy: -148.803426
where:
bonds (distance) C4'-P energy: -27.959
bonds (distance) P-C4' energy: -27.099
flat angles C4'-P-C4' energy: -31.650
flat angles P-C4'-P energy: -23.165
tors. eta vs tors. theta energy: -38.930
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: 7, replica: 9
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -471.955117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.955117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.498392 (E_RNA)
where:
Base-Base interactions energy: -324.349
where: short stacking energy: -125.338
Base-Backbone interact. energy: -2.180
local terms energy: -145.970082
where:
bonds (distance) C4'-P energy: -33.390
bonds (distance) P-C4' energy: -33.694
flat angles C4'-P-C4' energy: -27.399
flat angles P-C4'-P energy: -14.912
tors. eta vs tors. theta energy: -36.575
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: 2
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -452.504908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.504908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.233131 (E_RNA)
where:
Base-Base interactions energy: -297.578
where: short stacking energy: -110.835
Base-Backbone interact. energy: -0.777
local terms energy: -154.878059
where:
bonds (distance) C4'-P energy: -32.123
bonds (distance) P-C4' energy: -34.353
flat angles C4'-P-C4' energy: -33.549
flat angles P-C4'-P energy: -26.345
tors. eta vs tors. theta energy: -28.509
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -438.057540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.057540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.540242 (E_RNA)
where:
Base-Base interactions energy: -309.419
where: short stacking energy: -126.056
Base-Backbone interact. energy: 1.685
local terms energy: -130.805938
where:
bonds (distance) C4'-P energy: -20.174
bonds (distance) P-C4' energy: -26.160
flat angles C4'-P-C4' energy: -31.779
flat angles P-C4'-P energy: -14.932
tors. eta vs tors. theta energy: -37.762
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: 10, replica: 3
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -429.340689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.340689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.475536 (E_RNA)
where:
Base-Base interactions energy: -297.520
where: short stacking energy: -110.742
Base-Backbone interact. energy: -1.175
local terms energy: -130.780634
where:
bonds (distance) C4'-P energy: -28.701
bonds (distance) P-C4' energy: -29.457
flat angles C4'-P-C4' energy: -27.849
flat angles P-C4'-P energy: -14.943
tors. eta vs tors. theta energy: -29.830
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: 1, replica: 1
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -548.420252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.420252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.023146 (E_RNA)
where:
Base-Base interactions energy: -381.319
where: short stacking energy: -153.099
Base-Backbone interact. energy: -1.118
local terms energy: -166.585828
where:
bonds (distance) C4'-P energy: -32.745
bonds (distance) P-C4' energy: -27.528
flat angles C4'-P-C4' energy: -34.676
flat angles P-C4'-P energy: -27.447
tors. eta vs tors. theta energy: -44.189
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: 419
Temperature: 0.950000
Total energy: -544.765356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.765356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.390309 (E_RNA)
where:
Base-Base interactions energy: -364.895
where: short stacking energy: -152.964
Base-Backbone interact. energy: -2.051
local terms energy: -178.444478
where:
bonds (distance) C4'-P energy: -31.588
bonds (distance) P-C4' energy: -34.986
flat angles C4'-P-C4' energy: -39.818
flat angles P-C4'-P energy: -27.604
tors. eta vs tors. theta energy: -44.448
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: 3, replica: 10
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -524.615547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.615547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.263921 (E_RNA)
where:
Base-Base interactions energy: -370.878
where: short stacking energy: -148.195
Base-Backbone interact. energy: -1.086
local terms energy: -153.299498
where:
bonds (distance) C4'-P energy: -28.161
bonds (distance) P-C4' energy: -24.370
flat angles C4'-P-C4' energy: -33.118
flat angles P-C4'-P energy: -20.913
tors. eta vs tors. theta energy: -46.738
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: 6
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -514.603271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.603271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.871988 (E_RNA)
where:
Base-Base interactions energy: -359.741
where: short stacking energy: -147.654
Base-Backbone interact. energy: -0.531
local terms energy: -154.599640
where:
bonds (distance) C4'-P energy: -33.341
bonds (distance) P-C4' energy: -28.813
flat angles C4'-P-C4' energy: -31.064
flat angles P-C4'-P energy: -25.389
tors. eta vs tors. theta energy: -35.993
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -508.786478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.786478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.196264 (E_RNA)
where:
Base-Base interactions energy: -357.293
where: short stacking energy: -151.551
Base-Backbone interact. energy: 1.116
local terms energy: -153.018907
where:
bonds (distance) C4'-P energy: -27.404
bonds (distance) P-C4' energy: -26.149
flat angles C4'-P-C4' energy: -36.211
flat angles P-C4'-P energy: -22.070
tors. eta vs tors. theta energy: -41.185
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -490.533796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.533796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.226871 (E_RNA)
where:
Base-Base interactions energy: -347.339
where: short stacking energy: -131.824
Base-Backbone interact. energy: -1.994
local terms energy: -142.893749
where:
bonds (distance) C4'-P energy: -28.514
bonds (distance) P-C4' energy: -30.958
flat angles C4'-P-C4' energy: -27.497
flat angles P-C4'-P energy: -18.186
tors. eta vs tors. theta energy: -37.739
Dist. restrs. and SS energy: 1.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -490.482517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.482517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.183821 (E_RNA)
where:
Base-Base interactions energy: -356.616
where: short stacking energy: -145.863
Base-Backbone interact. energy: -1.599
local terms energy: -132.969271
where:
bonds (distance) C4'-P energy: -16.096
bonds (distance) P-C4' energy: -31.290
flat angles C4'-P-C4' energy: -32.071
flat angles P-C4'-P energy: -17.196
tors. eta vs tors. theta energy: -36.316
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: 2
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -445.931261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.931261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.907791 (E_RNA)
where:
Base-Base interactions energy: -308.826
where: short stacking energy: -119.840
Base-Backbone interact. energy: -0.773
local terms energy: -137.308354
where:
bonds (distance) C4'-P energy: -26.324
bonds (distance) P-C4' energy: -28.796
flat angles C4'-P-C4' energy: -35.454
flat angles P-C4'-P energy: -10.769
tors. eta vs tors. theta energy: -35.966
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: 4
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -462.490671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.490671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.304976 (E_RNA)
where:
Base-Base interactions energy: -308.244
where: short stacking energy: -127.509
Base-Backbone interact. energy: 2.179
local terms energy: -157.240125
where:
bonds (distance) C4'-P energy: -31.602
bonds (distance) P-C4' energy: -28.352
flat angles C4'-P-C4' energy: -35.025
flat angles P-C4'-P energy: -18.720
tors. eta vs tors. theta energy: -43.541
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: 10, replica: 3
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -401.524418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.524418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.196751 (E_RNA)
where:
Base-Base interactions energy: -277.718
where: short stacking energy: -108.699
Base-Backbone interact. energy: -1.330
local terms energy: -123.148979
where:
bonds (distance) C4'-P energy: -22.410
bonds (distance) P-C4' energy: -30.537
flat angles C4'-P-C4' energy: -24.595
flat angles P-C4'-P energy: -21.287
tors. eta vs tors. theta energy: -24.319
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -554.954032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.954032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.225831 (E_RNA)
where:
Base-Base interactions energy: -388.032
where: short stacking energy: -157.035
Base-Backbone interact. energy: -0.549
local terms energy: -166.643869
where:
bonds (distance) C4'-P energy: -32.004
bonds (distance) P-C4' energy: -30.920
flat angles C4'-P-C4' energy: -35.656
flat angles P-C4'-P energy: -20.748
tors. eta vs tors. theta energy: -47.317
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: 2, replica: 1
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -538.712914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.712914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.555801 (E_RNA)
where:
Base-Base interactions energy: -379.628
where: short stacking energy: -145.440
Base-Backbone interact. energy: -1.911
local terms energy: -158.016966
where:
bonds (distance) C4'-P energy: -28.370
bonds (distance) P-C4' energy: -33.461
flat angles C4'-P-C4' energy: -37.049
flat angles P-C4'-P energy: -20.437
tors. eta vs tors. theta energy: -38.700
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -530.485755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.485755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.830105 (E_RNA)
where:
Base-Base interactions energy: -358.622
where: short stacking energy: -148.850
Base-Backbone interact. energy: -1.774
local terms energy: -170.433374
where:
bonds (distance) C4'-P energy: -36.076
bonds (distance) P-C4' energy: -38.216
flat angles C4'-P-C4' energy: -32.101
flat angles P-C4'-P energy: -20.126
tors. eta vs tors. theta energy: -43.915
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: 420
Temperature: 1.050000
Total energy: -499.703884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.703884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.804486 (E_RNA)
where:
Base-Base interactions energy: -344.140
where: short stacking energy: -143.231
Base-Backbone interact. energy: 0.429
local terms energy: -157.093578
where:
bonds (distance) C4'-P energy: -29.753
bonds (distance) P-C4' energy: -26.529
flat angles C4'-P-C4' energy: -31.216
flat angles P-C4'-P energy: -25.820
tors. eta vs tors. theta energy: -43.777
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -505.606265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.606265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.733408 (E_RNA)
where:
Base-Base interactions energy: -361.704
where: short stacking energy: -136.262
Base-Backbone interact. energy: 0.530
local terms energy: -144.559536
where:
bonds (distance) C4'-P energy: -26.446
bonds (distance) P-C4' energy: -26.002
flat angles C4'-P-C4' energy: -33.611
flat angles P-C4'-P energy: -19.617
tors. eta vs tors. theta energy: -38.884
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: 6, replica: 5
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -492.414685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.414685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.688530 (E_RNA)
where:
Base-Base interactions energy: -344.914
where: short stacking energy: -137.498
Base-Backbone interact. energy: -0.791
local terms energy: -149.984026
where:
bonds (distance) C4'-P energy: -25.076
bonds (distance) P-C4' energy: -30.785
flat angles C4'-P-C4' energy: -37.300
flat angles P-C4'-P energy: -18.080
tors. eta vs tors. theta energy: -38.743
Dist. restrs. and SS energy: 3.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -482.055078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.055078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.409960 (E_RNA)
where:
Base-Base interactions energy: -340.171
where: short stacking energy: -138.563
Base-Backbone interact. energy: -0.960
local terms energy: -141.278988
where:
bonds (distance) C4'-P energy: -31.235
bonds (distance) P-C4' energy: -21.982
flat angles C4'-P-C4' energy: -32.960
flat angles P-C4'-P energy: -21.268
tors. eta vs tors. theta energy: -33.834
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: 8, replica: 2
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -445.743222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.743222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.222434 (E_RNA)
where:
Base-Base interactions energy: -315.330
where: short stacking energy: -129.736
Base-Backbone interact. energy: 0.801
local terms energy: -131.693969
where:
bonds (distance) C4'-P energy: -24.354
bonds (distance) P-C4' energy: -26.843
flat angles C4'-P-C4' energy: -30.922
flat angles P-C4'-P energy: -17.357
tors. eta vs tors. theta energy: -32.218
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: 4
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -459.511411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.511411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.183751 (E_RNA)
where:
Base-Base interactions energy: -325.258
where: short stacking energy: -131.630
Base-Backbone interact. energy: -0.927
local terms energy: -133.999430
where:
bonds (distance) C4'-P energy: -25.470
bonds (distance) P-C4' energy: -22.850
flat angles C4'-P-C4' energy: -34.939
flat angles P-C4'-P energy: -12.447
tors. eta vs tors. theta energy: -38.293
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -424.402379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.402379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.323081 (E_RNA)
where:
Base-Base interactions energy: -297.791
where: short stacking energy: -118.710
Base-Backbone interact. energy: -0.487
local terms energy: -127.044232
where:
bonds (distance) C4'-P energy: -31.443
bonds (distance) P-C4' energy: -19.038
flat angles C4'-P-C4' energy: -31.980
flat angles P-C4'-P energy: -18.002
tors. eta vs tors. theta energy: -26.580
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: 1, replica: 8
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -549.890001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.890001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.554440 (E_RNA)
where:
Base-Base interactions energy: -386.892
where: short stacking energy: -155.918
Base-Backbone interact. energy: -1.093
local terms energy: -162.570054
where:
bonds (distance) C4'-P energy: -28.310
bonds (distance) P-C4' energy: -36.109
flat angles C4'-P-C4' energy: -35.711
flat angles P-C4'-P energy: -11.097
tors. eta vs tors. theta energy: -51.343
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -546.131505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.131505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.942260 (E_RNA)
where:
Base-Base interactions energy: -380.788
where: short stacking energy: -147.675
Base-Backbone interact. energy: -1.863
local terms energy: -164.290670
where:
bonds (distance) C4'-P energy: -34.944
bonds (distance) P-C4' energy: -36.517
flat angles C4'-P-C4' energy: -31.861
flat angles P-C4'-P energy: -22.731
tors. eta vs tors. theta energy: -38.237
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: 3, replica: 10
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -529.002995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.002995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.493874 (E_RNA)
where:
Base-Base interactions energy: -371.190
where: short stacking energy: -155.227
Base-Backbone interact. energy: -0.703
local terms energy: -157.601260
where:
bonds (distance) C4'-P energy: -32.686
bonds (distance) P-C4' energy: -25.042
flat angles C4'-P-C4' energy: -34.282
flat angles P-C4'-P energy: -20.858
tors. eta vs tors. theta energy: -44.733
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: 4, replica: 7
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -508.151234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.151234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.814519 (E_RNA)
where:
Base-Base interactions energy: -340.556
where: short stacking energy: -127.476
Base-Backbone interact. energy: 2.048
local terms energy: -170.306357
where:
bonds (distance) C4'-P energy: -34.988
bonds (distance) P-C4' energy: -33.321
flat angles C4'-P-C4' energy: -40.398
flat angles P-C4'-P energy: -22.364
tors. eta vs tors. theta energy: -39.234
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: 6
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -503.050779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.050779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.088582 (E_RNA)
where:
Base-Base interactions energy: -348.981
where: short stacking energy: -152.528
Base-Backbone interact. energy: -0.560
local terms energy: -154.548209
where:
bonds (distance) C4'-P energy: -24.432
bonds (distance) P-C4' energy: -34.083
flat angles C4'-P-C4' energy: -34.004
flat angles P-C4'-P energy: -19.872
tors. eta vs tors. theta energy: -42.157
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: 6, replica: 9
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -490.830298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.830298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.052732 (E_RNA)
where:
Base-Base interactions energy: -352.842
where: short stacking energy: -143.590
Base-Backbone interact. energy: -0.300
local terms energy: -137.910910
where:
bonds (distance) C4'-P energy: -22.654
bonds (distance) P-C4' energy: -26.669
flat angles C4'-P-C4' energy: -29.207
flat angles P-C4'-P energy: -20.304
tors. eta vs tors. theta energy: -39.076
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -484.366793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.366793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.637475 (E_RNA)
where:
Base-Base interactions energy: -345.277
where: short stacking energy: -137.209
Base-Backbone interact. energy: -0.439
local terms energy: -138.921806
where:
bonds (distance) C4'-P energy: -14.334
bonds (distance) P-C4' energy: -30.180
flat angles C4'-P-C4' energy: -34.157
flat angles P-C4'-P energy: -19.738
tors. eta vs tors. theta energy: -40.512
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -465.203737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.203737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.036530 (E_RNA)
where:
Base-Base interactions energy: -314.577
where: short stacking energy: -121.948
Base-Backbone interact. energy: -0.241
local terms energy: -151.217817
where:
bonds (distance) C4'-P energy: -30.503
bonds (distance) P-C4' energy: -28.139
flat angles C4'-P-C4' energy: -33.852
flat angles P-C4'-P energy: -21.227
tors. eta vs tors. theta energy: -37.497
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: 421
Temperature: 1.300000
Total energy: -441.710280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.710280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.923526 (E_RNA)
where:
Base-Base interactions energy: -305.849
where: short stacking energy: -126.429
Base-Backbone interact. energy: -0.195
local terms energy: -136.879944
where:
bonds (distance) C4'-P energy: -25.743
bonds (distance) P-C4' energy: -26.608
flat angles C4'-P-C4' energy: -33.865
flat angles P-C4'-P energy: -20.915
tors. eta vs tors. theta energy: -29.748
Dist. restrs. and SS energy: 1.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -414.263411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.263411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.079177 (E_RNA)
where:
Base-Base interactions energy: -291.053
where: short stacking energy: -106.818
Base-Backbone interact. energy: -0.420
local terms energy: -126.606805
where:
bonds (distance) C4'-P energy: -24.479
bonds (distance) P-C4' energy: -20.660
flat angles C4'-P-C4' energy: -34.539
flat angles P-C4'-P energy: -23.192
tors. eta vs tors. theta energy: -23.737
Dist. restrs. and SS energy: 3.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -559.244689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.244689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.912259 (E_RNA)
where:
Base-Base interactions energy: -391.494
where: short stacking energy: -158.657
Base-Backbone interact. energy: -0.706
local terms energy: -167.711863
where:
bonds (distance) C4'-P energy: -27.477
bonds (distance) P-C4' energy: -34.039
flat angles C4'-P-C4' energy: -34.088
flat angles P-C4'-P energy: -27.299
tors. eta vs tors. theta energy: -44.809
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: 8
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -541.518437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.518437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.916290 (E_RNA)
where:
Base-Base interactions energy: -370.991
where: short stacking energy: -153.406
Base-Backbone interact. energy: 0.021
local terms energy: -170.946417
where:
bonds (distance) C4'-P energy: -31.336
bonds (distance) P-C4' energy: -33.641
flat angles C4'-P-C4' energy: -37.953
flat angles P-C4'-P energy: -28.972
tors. eta vs tors. theta energy: -39.045
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: 3, replica: 7
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -526.240765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.240765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.448102 (E_RNA)
where:
Base-Base interactions energy: -371.787
where: short stacking energy: -160.128
Base-Backbone interact. energy: -0.805
local terms energy: -153.856030
where:
bonds (distance) C4'-P energy: -31.822
bonds (distance) P-C4' energy: -26.676
flat angles C4'-P-C4' energy: -35.808
flat angles P-C4'-P energy: -15.971
tors. eta vs tors. theta energy: -43.579
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: 422
Temperature: 1.050000
Total energy: -523.892966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.892966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.453266 (E_RNA)
where:
Base-Base interactions energy: -366.446
where: short stacking energy: -149.467
Base-Backbone interact. energy: -0.629
local terms energy: -157.378416
where:
bonds (distance) C4'-P energy: -25.816
bonds (distance) P-C4' energy: -30.212
flat angles C4'-P-C4' energy: -34.173
flat angles P-C4'-P energy: -20.922
tors. eta vs tors. theta energy: -46.255
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: 6
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -505.480545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.480545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.563150 (E_RNA)
where:
Base-Base interactions energy: -347.590
where: short stacking energy: -144.166
Base-Backbone interact. energy: -0.060
local terms energy: -158.913466
where:
bonds (distance) C4'-P energy: -29.830
bonds (distance) P-C4' energy: -28.540
flat angles C4'-P-C4' energy: -35.912
flat angles P-C4'-P energy: -25.153
tors. eta vs tors. theta energy: -39.478
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -490.163187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.163187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.015860 (E_RNA)
where:
Base-Base interactions energy: -341.667
where: short stacking energy: -139.136
Base-Backbone interact. energy: 1.409
local terms energy: -150.757662
where:
bonds (distance) C4'-P energy: -26.809
bonds (distance) P-C4' energy: -35.229
flat angles C4'-P-C4' energy: -31.772
flat angles P-C4'-P energy: -16.951
tors. eta vs tors. theta energy: -39.997
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: 7, replica: 4
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -466.858392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.858392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.353247 (E_RNA)
where:
Base-Base interactions energy: -323.819
where: short stacking energy: -117.237
Base-Backbone interact. energy: -1.458
local terms energy: -143.076363
where:
bonds (distance) C4'-P energy: -30.222
bonds (distance) P-C4' energy: -29.332
flat angles C4'-P-C4' energy: -27.930
flat angles P-C4'-P energy: -17.994
tors. eta vs tors. theta energy: -37.598
Dist. restrs. and SS energy: 1.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -481.176028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.176028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.706948 (E_RNA)
where:
Base-Base interactions energy: -333.220
where: short stacking energy: -136.034
Base-Backbone interact. energy: -1.071
local terms energy: -147.415510
where:
bonds (distance) C4'-P energy: -23.449
bonds (distance) P-C4' energy: -37.098
flat angles C4'-P-C4' energy: -33.614
flat angles P-C4'-P energy: -19.516
tors. eta vs tors. theta energy: -33.739
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -446.164228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.164228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.612183 (E_RNA)
where:
Base-Base interactions energy: -311.472
where: short stacking energy: -118.325
Base-Backbone interact. energy: -1.420
local terms energy: -133.720922
where:
bonds (distance) C4'-P energy: -31.022
bonds (distance) P-C4' energy: -33.212
flat angles C4'-P-C4' energy: -30.118
flat angles P-C4'-P energy: -7.880
tors. eta vs tors. theta energy: -31.490
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: 10, replica: 3
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -441.453013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.453013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.075857 (E_RNA)
where:
Base-Base interactions energy: -301.323
where: short stacking energy: -118.321
Base-Backbone interact. energy: -1.291
local terms energy: -139.462259
where:
bonds (distance) C4'-P energy: -30.950
bonds (distance) P-C4' energy: -25.741
flat angles C4'-P-C4' energy: -31.594
flat angles P-C4'-P energy: -19.982
tors. eta vs tors. theta energy: -31.196
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: 1, replica: 1
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -553.693669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.693669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.939498 (E_RNA)
where:
Base-Base interactions energy: -394.845
where: short stacking energy: -151.920
Base-Backbone interact. energy: 0.683
local terms energy: -159.778108
where:
bonds (distance) C4'-P energy: -31.202
bonds (distance) P-C4' energy: -33.208
flat angles C4'-P-C4' energy: -33.329
flat angles P-C4'-P energy: -22.942
tors. eta vs tors. theta energy: -39.097
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: 7
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -541.527443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.527443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.795537 (E_RNA)
where:
Base-Base interactions energy: -375.115
where: short stacking energy: -157.617
Base-Backbone interact. energy: -1.666
local terms energy: -165.014886
where:
bonds (distance) C4'-P energy: -33.293
bonds (distance) P-C4' energy: -32.029
flat angles C4'-P-C4' energy: -31.481
flat angles P-C4'-P energy: -21.650
tors. eta vs tors. theta energy: -46.563
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -519.775519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.775519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.140406 (E_RNA)
where:
Base-Base interactions energy: -360.153
where: short stacking energy: -149.667
Base-Backbone interact. energy: -0.776
local terms energy: -159.210779
where:
bonds (distance) C4'-P energy: -32.553
bonds (distance) P-C4' energy: -23.036
flat angles C4'-P-C4' energy: -38.594
flat angles P-C4'-P energy: -25.148
tors. eta vs tors. theta energy: -39.880
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -520.095164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.095164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.451170 (E_RNA)
where:
Base-Base interactions energy: -366.734
where: short stacking energy: -140.460
Base-Backbone interact. energy: -0.633
local terms energy: -153.083760
where:
bonds (distance) C4'-P energy: -24.743
bonds (distance) P-C4' energy: -32.296
flat angles C4'-P-C4' energy: -36.324
flat angles P-C4'-P energy: -18.309
tors. eta vs tors. theta energy: -41.412
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -501.185953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.185953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.785617 (E_RNA)
where:
Base-Base interactions energy: -340.172
where: short stacking energy: -140.093
Base-Backbone interact. energy: 0.106
local terms energy: -161.719258
where:
bonds (distance) C4'-P energy: -28.812
bonds (distance) P-C4' energy: -32.947
flat angles C4'-P-C4' energy: -37.504
flat angles P-C4'-P energy: -20.681
tors. eta vs tors. theta energy: -41.776
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: 9
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -489.607917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.607917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.737565 (E_RNA)
where:
Base-Base interactions energy: -346.114
where: short stacking energy: -125.466
Base-Backbone interact. energy: -0.297
local terms energy: -144.326197
where:
bonds (distance) C4'-P energy: -27.475
bonds (distance) P-C4' energy: -26.336
flat angles C4'-P-C4' energy: -30.691
flat angles P-C4'-P energy: -21.474
tors. eta vs tors. theta energy: -38.349
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: 7, replica: 4
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -479.286149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.286149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.013314 (E_RNA)
where:
Base-Base interactions energy: -325.960
where: short stacking energy: -123.361
Base-Backbone interact. energy: -0.212
local terms energy: -153.841254
where:
bonds (distance) C4'-P energy: -24.552
bonds (distance) P-C4' energy: -33.770
flat angles C4'-P-C4' energy: -36.046
flat angles P-C4'-P energy: -23.068
tors. eta vs tors. theta energy: -36.404
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: 8, replica: 5
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -456.071796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.071796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.081681 (E_RNA)
where:
Base-Base interactions energy: -319.694
where: short stacking energy: -129.354
Base-Backbone interact. energy: -2.184
local terms energy: -139.203781
where:
bonds (distance) C4'-P energy: -29.801
bonds (distance) P-C4' energy: -23.003
flat angles C4'-P-C4' energy: -34.405
flat angles P-C4'-P energy: -18.350
tors. eta vs tors. theta energy: -33.645
Dist. restrs. and SS energy: 5.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -471.286652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.286652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.963666 (E_RNA)
where:
Base-Base interactions energy: -315.634
where: short stacking energy: -120.957
Base-Backbone interact. energy: -0.749
local terms energy: -155.580770
where:
bonds (distance) C4'-P energy: -33.209
bonds (distance) P-C4' energy: -28.761
flat angles C4'-P-C4' energy: -33.462
flat angles P-C4'-P energy: -23.663
tors. eta vs tors. theta energy: -36.486
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: 3
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -427.997524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.997524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.318115 (E_RNA)
where:
Base-Base interactions energy: -292.708
where: short stacking energy: -115.841
Base-Backbone interact. energy: 1.785
local terms energy: -137.395408
where:
bonds (distance) C4'-P energy: -20.411
bonds (distance) P-C4' energy: -28.109
flat angles C4'-P-C4' energy: -32.153
flat angles P-C4'-P energy: -20.975
tors. eta vs tors. theta energy: -35.747
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: 1, replica: 7
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -544.682115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.682115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.987951 (E_RNA)
where:
Base-Base interactions energy: -371.851
where: short stacking energy: -142.799
Base-Backbone interact. energy: -1.511
local terms energy: -171.625932
where:
bonds (distance) C4'-P energy: -33.341
bonds (distance) P-C4' energy: -33.438
flat angles C4'-P-C4' energy: -41.796
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -42.421
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -550.468467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.468467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.905364 (E_RNA)
where:
Base-Base interactions energy: -384.944
where: short stacking energy: -161.777
Base-Backbone interact. energy: -0.833
local terms energy: -165.128614
where:
bonds (distance) C4'-P energy: -32.959
bonds (distance) P-C4' energy: -25.286
flat angles C4'-P-C4' energy: -38.330
flat angles P-C4'-P energy: -25.556
tors. eta vs tors. theta energy: -42.998
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: 6
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -533.634438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.634438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.127953 (E_RNA)
where:
Base-Base interactions energy: -376.213
where: short stacking energy: -159.232
Base-Backbone interact. energy: -0.269
local terms energy: -157.645860
where:
bonds (distance) C4'-P energy: -28.716
bonds (distance) P-C4' energy: -31.730
flat angles C4'-P-C4' energy: -32.663
flat angles P-C4'-P energy: -19.729
tors. eta vs tors. theta energy: -44.808
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -522.969553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.969553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.564989 (E_RNA)
where:
Base-Base interactions energy: -369.553
where: short stacking energy: -147.850
Base-Backbone interact. energy: -0.509
local terms energy: -153.503476
where:
bonds (distance) C4'-P energy: -34.702
bonds (distance) P-C4' energy: -28.311
flat angles C4'-P-C4' energy: -34.168
flat angles P-C4'-P energy: -18.254
tors. eta vs tors. theta energy: -38.068
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -521.900016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.900016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.665649 (E_RNA)
where:
Base-Base interactions energy: -377.247
where: short stacking energy: -138.671
Base-Backbone interact. energy: 0.119
local terms energy: -145.537233
where:
bonds (distance) C4'-P energy: -22.494
bonds (distance) P-C4' energy: -27.505
flat angles C4'-P-C4' energy: -35.957
flat angles P-C4'-P energy: -19.437
tors. eta vs tors. theta energy: -40.144
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -484.882150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.882150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.919649 (E_RNA)
where:
Base-Base interactions energy: -335.044
where: short stacking energy: -139.559
Base-Backbone interact. energy: -0.546
local terms energy: -150.329419
where:
bonds (distance) C4'-P energy: -27.996
bonds (distance) P-C4' energy: -29.371
flat angles C4'-P-C4' energy: -32.134
flat angles P-C4'-P energy: -20.160
tors. eta vs tors. theta energy: -40.670
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -483.050731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.050731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.011449 (E_RNA)
where:
Base-Base interactions energy: -334.607
where: short stacking energy: -131.807
Base-Backbone interact. energy: -1.268
local terms energy: -148.135624
where:
bonds (distance) C4'-P energy: -26.685
bonds (distance) P-C4' energy: -34.905
flat angles C4'-P-C4' energy: -31.923
flat angles P-C4'-P energy: -18.583
tors. eta vs tors. theta energy: -36.041
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -479.472613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.472613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.135142 (E_RNA)
where:
Base-Base interactions energy: -333.676
where: short stacking energy: -132.553
Base-Backbone interact. energy: -0.685
local terms energy: -145.773933
where:
bonds (distance) C4'-P energy: -30.180
bonds (distance) P-C4' energy: -33.828
flat angles C4'-P-C4' energy: -31.119
flat angles P-C4'-P energy: -17.777
tors. eta vs tors. theta energy: -32.870
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -453.199303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.199303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.472594 (E_RNA)
where:
Base-Base interactions energy: -316.965
where: short stacking energy: -138.962
Base-Backbone interact. energy: 3.150
local terms energy: -140.657314
where:
bonds (distance) C4'-P energy: -27.839
bonds (distance) P-C4' energy: -26.265
flat angles C4'-P-C4' energy: -34.427
flat angles P-C4'-P energy: -21.123
tors. eta vs tors. theta energy: -31.004
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -447.536195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.536195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.974887 (E_RNA)
where:
Base-Base interactions energy: -311.580
where: short stacking energy: -121.653
Base-Backbone interact. energy: -0.520
local terms energy: -135.875000
where:
bonds (distance) C4'-P energy: -27.036
bonds (distance) P-C4' energy: -26.629
flat angles C4'-P-C4' energy: -33.248
flat angles P-C4'-P energy: -16.558
tors. eta vs tors. theta energy: -32.403
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: 7
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -538.461694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.461694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.631830 (E_RNA)
where:
Base-Base interactions energy: -364.142
where: short stacking energy: -153.358
Base-Backbone interact. energy: -1.469
local terms energy: -173.021246
where:
bonds (distance) C4'-P energy: -29.855
bonds (distance) P-C4' energy: -35.127
flat angles C4'-P-C4' energy: -39.936
flat angles P-C4'-P energy: -24.225
tors. eta vs tors. theta energy: -43.878
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: 2, replica: 6
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -543.550038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.550038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.980505 (E_RNA)
where:
Base-Base interactions energy: -384.122
where: short stacking energy: -149.212
Base-Backbone interact. energy: -1.518
local terms energy: -158.340825
where:
bonds (distance) C4'-P energy: -25.630
bonds (distance) P-C4' energy: -34.843
flat angles C4'-P-C4' energy: -36.886
flat angles P-C4'-P energy: -20.401
tors. eta vs tors. theta energy: -40.581
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -541.870046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.870046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.247834 (E_RNA)
where:
Base-Base interactions energy: -373.301
where: short stacking energy: -151.028
Base-Backbone interact. energy: -0.010
local terms energy: -168.937034
where:
bonds (distance) C4'-P energy: -32.056
bonds (distance) P-C4' energy: -30.816
flat angles C4'-P-C4' energy: -34.528
flat angles P-C4'-P energy: -22.898
tors. eta vs tors. theta energy: -48.639
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: 4, replica: 9
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -518.174181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.174181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.116970 (E_RNA)
where:
Base-Base interactions energy: -372.308
where: short stacking energy: -135.474
Base-Backbone interact. energy: -0.269
local terms energy: -146.539889
where:
bonds (distance) C4'-P energy: -27.484
bonds (distance) P-C4' energy: -32.159
flat angles C4'-P-C4' energy: -25.070
flat angles P-C4'-P energy: -24.049
tors. eta vs tors. theta energy: -37.778
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: 5, replica: 8
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -519.389480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.389480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.275160 (E_RNA)
where:
Base-Base interactions energy: -361.354
where: short stacking energy: -151.134
Base-Backbone interact. energy: 0.764
local terms energy: -159.684436
where:
bonds (distance) C4'-P energy: -31.296
bonds (distance) P-C4' energy: -33.151
flat angles C4'-P-C4' energy: -32.343
flat angles P-C4'-P energy: -21.331
tors. eta vs tors. theta energy: -41.563
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -489.673352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.673352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.020508 (E_RNA)
where:
Base-Base interactions energy: -338.408
where: short stacking energy: -129.580
Base-Backbone interact. energy: -0.807
local terms energy: -150.805250
where:
bonds (distance) C4'-P energy: -30.373
bonds (distance) P-C4' energy: -37.775
flat angles C4'-P-C4' energy: -30.600
flat angles P-C4'-P energy: -14.670
tors. eta vs tors. theta energy: -37.388
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: 10
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -464.194288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.194288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.854519 (E_RNA)
where:
Base-Base interactions energy: -331.512
where: short stacking energy: -129.210
Base-Backbone interact. energy: -0.183
local terms energy: -133.159213
where:
bonds (distance) C4'-P energy: -17.671
bonds (distance) P-C4' energy: -37.884
flat angles C4'-P-C4' energy: -27.918
flat angles P-C4'-P energy: -14.115
tors. eta vs tors. theta energy: -35.571
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -469.375221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.375221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.754591 (E_RNA)
where:
Base-Base interactions energy: -325.992
where: short stacking energy: -136.341
Base-Backbone interact. energy: -1.074
local terms energy: -142.688139
where:
bonds (distance) C4'-P energy: -23.491
bonds (distance) P-C4' energy: -36.896
flat angles C4'-P-C4' energy: -30.767
flat angles P-C4'-P energy: -14.364
tors. eta vs tors. theta energy: -37.170
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: 5
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -458.632004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.632004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.919486 (E_RNA)
where:
Base-Base interactions energy: -318.635
where: short stacking energy: -120.022
Base-Backbone interact. energy: 0.730
local terms energy: -141.014504
where:
bonds (distance) C4'-P energy: -23.757
bonds (distance) P-C4' energy: -22.990
flat angles C4'-P-C4' energy: -33.788
flat angles P-C4'-P energy: -25.950
tors. eta vs tors. theta energy: -34.529
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: 10, replica: 2
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -447.604655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.604655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.713930 (E_RNA)
where:
Base-Base interactions energy: -321.855
where: short stacking energy: -113.578
Base-Backbone interact. energy: -0.723
local terms energy: -125.135506
where:
bonds (distance) C4'-P energy: -25.066
bonds (distance) P-C4' energy: -22.110
flat angles C4'-P-C4' energy: -30.573
flat angles P-C4'-P energy: -17.249
tors. eta vs tors. theta energy: -30.137
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: 1, replica: 6
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -570.230540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.230540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.511330 (E_RNA)
where:
Base-Base interactions energy: -390.136
where: short stacking energy: -161.416
Base-Backbone interact. energy: -1.752
local terms energy: -178.622759
where:
bonds (distance) C4'-P energy: -37.921
bonds (distance) P-C4' energy: -39.321
flat angles C4'-P-C4' energy: -36.065
flat angles P-C4'-P energy: -23.934
tors. eta vs tors. theta energy: -41.381
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: 7
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -534.118676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.118676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.312724 (E_RNA)
where:
Base-Base interactions energy: -362.600
where: short stacking energy: -165.354
Base-Backbone interact. energy: 1.405
local terms energy: -173.117856
where:
bonds (distance) C4'-P energy: -31.033
bonds (distance) P-C4' energy: -35.244
flat angles C4'-P-C4' energy: -35.969
flat angles P-C4'-P energy: -26.268
tors. eta vs tors. theta energy: -44.604
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -517.712375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.712375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.133257 (E_RNA)
where:
Base-Base interactions energy: -365.389
where: short stacking energy: -152.202
Base-Backbone interact. energy: 3.187
local terms energy: -156.931756
where:
bonds (distance) C4'-P energy: -33.942
bonds (distance) P-C4' energy: -28.884
flat angles C4'-P-C4' energy: -30.952
flat angles P-C4'-P energy: -22.598
tors. eta vs tors. theta energy: -40.556
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: 4, replica: 1
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -522.699809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.699809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.598863 (E_RNA)
where:
Base-Base interactions energy: -363.635
where: short stacking energy: -150.555
Base-Backbone interact. energy: -1.278
local terms energy: -158.686267
where:
bonds (distance) C4'-P energy: -32.441
bonds (distance) P-C4' energy: -27.016
flat angles C4'-P-C4' energy: -37.311
flat angles P-C4'-P energy: -20.797
tors. eta vs tors. theta energy: -41.122
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -494.652824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.652824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.219718 (E_RNA)
where:
Base-Base interactions energy: -340.760
where: short stacking energy: -135.277
Base-Backbone interact. energy: -0.468
local terms energy: -153.992611
where:
bonds (distance) C4'-P energy: -29.909
bonds (distance) P-C4' energy: -30.424
flat angles C4'-P-C4' energy: -32.789
flat angles P-C4'-P energy: -22.867
tors. eta vs tors. theta energy: -38.004
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -501.072389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.072389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.101277 (E_RNA)
where:
Base-Base interactions energy: -347.074
where: short stacking energy: -136.773
Base-Backbone interact. energy: -0.311
local terms energy: -154.716834
where:
bonds (distance) C4'-P energy: -29.991
bonds (distance) P-C4' energy: -29.455
flat angles C4'-P-C4' energy: -31.588
flat angles P-C4'-P energy: -26.217
tors. eta vs tors. theta energy: -37.466
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: 10
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -480.788467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.788467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.433149 (E_RNA)
where:
Base-Base interactions energy: -346.690
where: short stacking energy: -139.821
Base-Backbone interact. energy: 1.863
local terms energy: -136.605579
where:
bonds (distance) C4'-P energy: -24.153
bonds (distance) P-C4' energy: -25.774
flat angles C4'-P-C4' energy: -35.614
flat angles P-C4'-P energy: -15.772
tors. eta vs tors. theta energy: -35.293
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -468.052696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.052696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.350588 (E_RNA)
where:
Base-Base interactions energy: -327.585
where: short stacking energy: -134.535
Base-Backbone interact. energy: 0.469
local terms energy: -141.233875
where:
bonds (distance) C4'-P energy: -25.347
bonds (distance) P-C4' energy: -24.021
flat angles C4'-P-C4' energy: -35.387
flat angles P-C4'-P energy: -18.739
tors. eta vs tors. theta energy: -37.740
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: 9, replica: 5
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -449.547508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.547508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.554279 (E_RNA)
where:
Base-Base interactions energy: -308.929
where: short stacking energy: -130.248
Base-Backbone interact. energy: -1.673
local terms energy: -139.951975
where:
bonds (distance) C4'-P energy: -30.398
bonds (distance) P-C4' energy: -32.269
flat angles C4'-P-C4' energy: -25.278
flat angles P-C4'-P energy: -18.028
tors. eta vs tors. theta energy: -33.979
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -442.959556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.959556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.628380 (E_RNA)
where:
Base-Base interactions energy: -308.112
where: short stacking energy: -123.182
Base-Backbone interact. energy: 0.188
local terms energy: -135.704491
where:
bonds (distance) C4'-P energy: -27.139
bonds (distance) P-C4' energy: -21.707
flat angles C4'-P-C4' energy: -29.980
flat angles P-C4'-P energy: -25.158
tors. eta vs tors. theta energy: -31.721
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: 427
Temperature: 0.900000
Total energy: -547.966018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.966018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.441830 (E_RNA)
where:
Base-Base interactions energy: -371.257
where: short stacking energy: -143.082
Base-Backbone interact. energy: -2.290
local terms energy: -174.895260
where:
bonds (distance) C4'-P energy: -32.104
bonds (distance) P-C4' energy: -36.498
flat angles C4'-P-C4' energy: -36.651
flat angles P-C4'-P energy: -26.264
tors. eta vs tors. theta energy: -43.377
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: 2, replica: 9
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -538.918062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.918062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.564193 (E_RNA)
where:
Base-Base interactions energy: -374.567
where: short stacking energy: -146.580
Base-Backbone interact. energy: -0.387
local terms energy: -164.610243
where:
bonds (distance) C4'-P energy: -34.665
bonds (distance) P-C4' energy: -34.243
flat angles C4'-P-C4' energy: -32.958
flat angles P-C4'-P energy: -20.298
tors. eta vs tors. theta energy: -42.447
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -539.958857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.958857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.045417 (E_RNA)
where:
Base-Base interactions energy: -362.566
where: short stacking energy: -154.096
Base-Backbone interact. energy: -1.029
local terms energy: -176.450598
where:
bonds (distance) C4'-P energy: -36.313
bonds (distance) P-C4' energy: -36.049
flat angles C4'-P-C4' energy: -35.408
flat angles P-C4'-P energy: -27.177
tors. eta vs tors. theta energy: -41.503
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: 4, replica: 4
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -511.239982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.239982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.625663 (E_RNA)
where:
Base-Base interactions energy: -351.633
where: short stacking energy: -142.633
Base-Backbone interact. energy: -2.387
local terms energy: -158.605331
where:
bonds (distance) C4'-P energy: -24.120
bonds (distance) P-C4' energy: -30.573
flat angles C4'-P-C4' energy: -34.841
flat angles P-C4'-P energy: -24.883
tors. eta vs tors. theta energy: -44.188
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -516.033248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.033248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.128375 (E_RNA)
where:
Base-Base interactions energy: -354.771
where: short stacking energy: -151.725
Base-Backbone interact. energy: -1.973
local terms energy: -159.384533
where:
bonds (distance) C4'-P energy: -30.761
bonds (distance) P-C4' energy: -32.913
flat angles C4'-P-C4' energy: -34.630
flat angles P-C4'-P energy: -17.193
tors. eta vs tors. theta energy: -43.887
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: 8
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -512.824008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.824008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.709770 (E_RNA)
where:
Base-Base interactions energy: -347.437
where: short stacking energy: -135.232
Base-Backbone interact. energy: -0.389
local terms energy: -165.883549
where:
bonds (distance) C4'-P energy: -32.034
bonds (distance) P-C4' energy: -36.448
flat angles C4'-P-C4' energy: -39.657
flat angles P-C4'-P energy: -20.999
tors. eta vs tors. theta energy: -36.745
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -472.329711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.329711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.178426 (E_RNA)
where:
Base-Base interactions energy: -325.976
where: short stacking energy: -124.653
Base-Backbone interact. energy: 0.894
local terms energy: -148.096100
where:
bonds (distance) C4'-P energy: -33.081
bonds (distance) P-C4' energy: -27.275
flat angles C4'-P-C4' energy: -31.369
flat angles P-C4'-P energy: -21.148
tors. eta vs tors. theta energy: -35.223
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: 427
Temperature: 1.250000
Total energy: -448.215159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.215159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.657288 (E_RNA)
where:
Base-Base interactions energy: -322.990
where: short stacking energy: -123.513
Base-Backbone interact. energy: -0.917
local terms energy: -124.749626
where:
bonds (distance) C4'-P energy: -22.660
bonds (distance) P-C4' energy: -30.068
flat angles C4'-P-C4' energy: -24.377
flat angles P-C4'-P energy: -11.228
tors. eta vs tors. theta energy: -36.416
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -444.403972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.403972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.409433 (E_RNA)
where:
Base-Base interactions energy: -305.564
where: short stacking energy: -113.304
Base-Backbone interact. energy: -0.621
local terms energy: -139.223759
where:
bonds (distance) C4'-P energy: -32.702
bonds (distance) P-C4' energy: -28.818
flat angles C4'-P-C4' energy: -31.864
flat angles P-C4'-P energy: -19.165
tors. eta vs tors. theta energy: -26.674
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: 10, replica: 2
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -433.914645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.914645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.959094 (E_RNA)
where:
Base-Base interactions energy: -310.024
where: short stacking energy: -122.611
Base-Backbone interact. energy: -0.098
local terms energy: -123.837771
where:
bonds (distance) C4'-P energy: -27.119
bonds (distance) P-C4' energy: -24.202
flat angles C4'-P-C4' energy: -30.207
flat angles P-C4'-P energy: -10.943
tors. eta vs tors. theta energy: -31.367
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -551.733997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.733997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.210757 (E_RNA)
where:
Base-Base interactions energy: -375.714
where: short stacking energy: -162.930
Base-Backbone interact. energy: -1.193
local terms energy: -175.303463
where:
bonds (distance) C4'-P energy: -37.879
bonds (distance) P-C4' energy: -35.289
flat angles C4'-P-C4' energy: -34.731
flat angles P-C4'-P energy: -19.176
tors. eta vs tors. theta energy: -48.229
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -527.699703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.699703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.616017 (E_RNA)
where:
Base-Base interactions energy: -366.321
where: short stacking energy: -143.877
Base-Backbone interact. energy: -0.535
local terms energy: -161.759944
where:
bonds (distance) C4'-P energy: -34.355
bonds (distance) P-C4' energy: -33.072
flat angles C4'-P-C4' energy: -33.177
flat angles P-C4'-P energy: -19.503
tors. eta vs tors. theta energy: -41.653
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -540.721557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.721557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.890486 (E_RNA)
where:
Base-Base interactions energy: -377.097
where: short stacking energy: -149.331
Base-Backbone interact. energy: 1.239
local terms energy: -165.033202
where:
bonds (distance) C4'-P energy: -28.744
bonds (distance) P-C4' energy: -31.388
flat angles C4'-P-C4' energy: -36.122
flat angles P-C4'-P energy: -25.636
tors. eta vs tors. theta energy: -43.143
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: 4, replica: 7
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -517.715215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.715215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.467976 (E_RNA)
where:
Base-Base interactions energy: -341.063
where: short stacking energy: -141.506
Base-Backbone interact. energy: -1.101
local terms energy: -176.303513
where:
bonds (distance) C4'-P energy: -33.446
bonds (distance) P-C4' energy: -30.569
flat angles C4'-P-C4' energy: -38.806
flat angles P-C4'-P energy: -27.628
tors. eta vs tors. theta energy: -45.855
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: 8
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -521.124511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.124511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.095083 (E_RNA)
where:
Base-Base interactions energy: -368.635
where: short stacking energy: -142.220
Base-Backbone interact. energy: 1.998
local terms energy: -155.457811
where:
bonds (distance) C4'-P energy: -25.194
bonds (distance) P-C4' energy: -36.763
flat angles C4'-P-C4' energy: -33.279
flat angles P-C4'-P energy: -15.954
tors. eta vs tors. theta energy: -44.267
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -510.652603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.652603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.559325 (E_RNA)
where:
Base-Base interactions energy: -357.316
where: short stacking energy: -143.421
Base-Backbone interact. energy: -0.838
local terms energy: -153.404644
where:
bonds (distance) C4'-P energy: -23.198
bonds (distance) P-C4' energy: -28.290
flat angles C4'-P-C4' energy: -38.885
flat angles P-C4'-P energy: -22.159
tors. eta vs tors. theta energy: -40.873
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -476.099617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.099617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.804472 (E_RNA)
where:
Base-Base interactions energy: -343.771
where: short stacking energy: -126.501
Base-Backbone interact. energy: 0.323
local terms energy: -133.356834
where:
bonds (distance) C4'-P energy: -27.237
bonds (distance) P-C4' energy: -37.188
flat angles C4'-P-C4' energy: -24.218
flat angles P-C4'-P energy: -15.672
tors. eta vs tors. theta energy: -29.043
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -463.092483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.092483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.475428 (E_RNA)
where:
Base-Base interactions energy: -326.773
where: short stacking energy: -133.046
Base-Backbone interact. energy: -1.942
local terms energy: -134.760731
where:
bonds (distance) C4'-P energy: -30.943
bonds (distance) P-C4' energy: -26.313
flat angles C4'-P-C4' energy: -32.027
flat angles P-C4'-P energy: -14.166
tors. eta vs tors. theta energy: -31.312
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: 9, replica: 2
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -421.409338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.409338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.583342 (E_RNA)
where:
Base-Base interactions energy: -303.024
where: short stacking energy: -111.964
Base-Backbone interact. energy: -1.154
local terms energy: -117.404721
where:
bonds (distance) C4'-P energy: -16.187
bonds (distance) P-C4' energy: -31.012
flat angles C4'-P-C4' energy: -23.745
flat angles P-C4'-P energy: -19.695
tors. eta vs tors. theta energy: -26.766
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: 5
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -439.695592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.695592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.395273 (E_RNA)
where:
Base-Base interactions energy: -304.726
where: short stacking energy: -122.294
Base-Backbone interact. energy: -0.728
local terms energy: -134.941231
where:
bonds (distance) C4'-P energy: -24.314
bonds (distance) P-C4' energy: -27.404
flat angles C4'-P-C4' energy: -27.372
flat angles P-C4'-P energy: -17.439
tors. eta vs tors. theta energy: -38.413
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -548.908122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.908122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.117375 (E_RNA)
where:
Base-Base interactions energy: -383.431
where: short stacking energy: -158.393
Base-Backbone interact. energy: 0.936
local terms energy: -166.622870
where:
bonds (distance) C4'-P energy: -31.555
bonds (distance) P-C4' energy: -35.591
flat angles C4'-P-C4' energy: -35.163
flat angles P-C4'-P energy: -23.921
tors. eta vs tors. theta energy: -40.393
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: 4
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -529.652479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.652479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.067628 (E_RNA)
where:
Base-Base interactions energy: -360.334
where: short stacking energy: -147.232
Base-Backbone interact. energy: -0.812
local terms energy: -168.921734
where:
bonds (distance) C4'-P energy: -29.453
bonds (distance) P-C4' energy: -35.020
flat angles C4'-P-C4' energy: -37.553
flat angles P-C4'-P energy: -23.307
tors. eta vs tors. theta energy: -43.588
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -531.171411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.171411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.954673 (E_RNA)
where:
Base-Base interactions energy: -373.751
where: short stacking energy: -146.597
Base-Backbone interact. energy: -1.287
local terms energy: -156.916667
where:
bonds (distance) C4'-P energy: -25.450
bonds (distance) P-C4' energy: -32.603
flat angles C4'-P-C4' energy: -32.303
flat angles P-C4'-P energy: -22.333
tors. eta vs tors. theta energy: -44.228
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -514.612800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.612800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.684468 (E_RNA)
where:
Base-Base interactions energy: -353.978
where: short stacking energy: -145.024
Base-Backbone interact. energy: -0.748
local terms energy: -160.958230
where:
bonds (distance) C4'-P energy: -25.313
bonds (distance) P-C4' energy: -28.947
flat angles C4'-P-C4' energy: -39.184
flat angles P-C4'-P energy: -27.330
tors. eta vs tors. theta energy: -40.186
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: 5, replica: 7
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -503.384544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.384544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.972200 (E_RNA)
where:
Base-Base interactions energy: -327.047
where: short stacking energy: -138.248
Base-Backbone interact. energy: -1.707
local terms energy: -175.218602
where:
bonds (distance) C4'-P energy: -30.559
bonds (distance) P-C4' energy: -34.748
flat angles C4'-P-C4' energy: -38.836
flat angles P-C4'-P energy: -28.872
tors. eta vs tors. theta energy: -42.204
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -526.362655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.362655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.884448 (E_RNA)
where:
Base-Base interactions energy: -363.773
where: short stacking energy: -150.913
Base-Backbone interact. energy: -0.637
local terms energy: -162.474238
where:
bonds (distance) C4'-P energy: -25.575
bonds (distance) P-C4' energy: -35.397
flat angles C4'-P-C4' energy: -34.291
flat angles P-C4'-P energy: -22.909
tors. eta vs tors. theta energy: -44.302
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: 3
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -478.694798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.694798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.801723 (E_RNA)
where:
Base-Base interactions energy: -339.070
where: short stacking energy: -130.656
Base-Backbone interact. energy: -1.186
local terms energy: -139.545158
where:
bonds (distance) C4'-P energy: -24.223
bonds (distance) P-C4' energy: -26.982
flat angles C4'-P-C4' energy: -30.777
flat angles P-C4'-P energy: -18.487
tors. eta vs tors. theta energy: -39.075
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: 8, replica: 2
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -408.390220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.390220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.012512 (E_RNA)
where:
Base-Base interactions energy: -283.647
where: short stacking energy: -111.315
Base-Backbone interact. energy: -0.225
local terms energy: -125.140775
where:
bonds (distance) C4'-P energy: -27.367
bonds (distance) P-C4' energy: -23.450
flat angles C4'-P-C4' energy: -29.223
flat angles P-C4'-P energy: -15.569
tors. eta vs tors. theta energy: -29.532
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: 9, replica: 10
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -431.280470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.280470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.825062 (E_RNA)
where:
Base-Base interactions energy: -304.964
where: short stacking energy: -123.642
Base-Backbone interact. energy: 1.796
local terms energy: -128.656736
where:
bonds (distance) C4'-P energy: -18.050
bonds (distance) P-C4' energy: -28.167
flat angles C4'-P-C4' energy: -30.862
flat angles P-C4'-P energy: -21.916
tors. eta vs tors. theta energy: -29.661
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: 5
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -414.798464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.798464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.914284 (E_RNA)
where:
Base-Base interactions energy: -299.482
where: short stacking energy: -109.648
Base-Backbone interact. energy: -1.143
local terms energy: -115.289204
where:
bonds (distance) C4'-P energy: -28.609
bonds (distance) P-C4' energy: -21.281
flat angles C4'-P-C4' energy: -28.475
flat angles P-C4'-P energy: -10.109
tors. eta vs tors. theta energy: -26.815
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: 6
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -553.216007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.216007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.311101 (E_RNA)
where:
Base-Base interactions energy: -393.375
where: short stacking energy: -169.110
Base-Backbone interact. energy: -1.007
local terms energy: -158.929671
where:
bonds (distance) C4'-P energy: -28.070
bonds (distance) P-C4' energy: -32.244
flat angles C4'-P-C4' energy: -32.021
flat angles P-C4'-P energy: -24.160
tors. eta vs tors. theta energy: -42.436
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -554.235058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.235058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.793962 (E_RNA)
where:
Base-Base interactions energy: -393.569
where: short stacking energy: -160.979
Base-Backbone interact. energy: 0.190
local terms energy: -161.415223
where:
bonds (distance) C4'-P energy: -27.997
bonds (distance) P-C4' energy: -34.468
flat angles C4'-P-C4' energy: -36.394
flat angles P-C4'-P energy: -19.754
tors. eta vs tors. theta energy: -42.802
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: 9
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -522.395340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.395340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.838973 (E_RNA)
where:
Base-Base interactions energy: -361.872
where: short stacking energy: -145.403
Base-Backbone interact. energy: -0.395
local terms energy: -160.571816
where:
bonds (distance) C4'-P energy: -35.703
bonds (distance) P-C4' energy: -29.835
flat angles C4'-P-C4' energy: -30.491
flat angles P-C4'-P energy: -24.826
tors. eta vs tors. theta energy: -39.717
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: 430
Temperature: 1.050000
Total energy: -520.258802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.258802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.626365 (E_RNA)
where:
Base-Base interactions energy: -363.339
where: short stacking energy: -143.524
Base-Backbone interact. energy: -0.813
local terms energy: -156.475134
where:
bonds (distance) C4'-P energy: -32.802
bonds (distance) P-C4' energy: -27.962
flat angles C4'-P-C4' energy: -31.619
flat angles P-C4'-P energy: -22.165
tors. eta vs tors. theta energy: -41.927
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -507.827513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.827513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.651660 (E_RNA)
where:
Base-Base interactions energy: -346.122
where: short stacking energy: -130.965
Base-Backbone interact. energy: -2.007
local terms energy: -160.523150
where:
bonds (distance) C4'-P energy: -23.570
bonds (distance) P-C4' energy: -38.691
flat angles C4'-P-C4' energy: -36.632
flat angles P-C4'-P energy: -19.178
tors. eta vs tors. theta energy: -42.453
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -496.683491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.683491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.415766 (E_RNA)
where:
Base-Base interactions energy: -352.003
where: short stacking energy: -134.213
Base-Backbone interact. energy: -1.935
local terms energy: -145.477968
where:
bonds (distance) C4'-P energy: -22.899
bonds (distance) P-C4' energy: -33.589
flat angles C4'-P-C4' energy: -31.851
flat angles P-C4'-P energy: -21.298
tors. eta vs tors. theta energy: -35.841
Dist. restrs. and SS energy: 2.732 (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: 430
Temperature: 1.200000
Total energy: -476.415029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.415029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.867934 (E_RNA)
where:
Base-Base interactions energy: -331.267
where: short stacking energy: -131.618
Base-Backbone interact. energy: 0.709
local terms energy: -146.309911
where:
bonds (distance) C4'-P energy: -25.536
bonds (distance) P-C4' energy: -29.976
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -22.233
tors. eta vs tors. theta energy: -36.121
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -436.718991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.718991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.086929 (E_RNA)
where:
Base-Base interactions energy: -292.089
where: short stacking energy: -112.444
Base-Backbone interact. energy: -0.537
local terms energy: -144.461042
where:
bonds (distance) C4'-P energy: -27.983
bonds (distance) P-C4' energy: -30.914
flat angles C4'-P-C4' energy: -31.767
flat angles P-C4'-P energy: -21.639
tors. eta vs tors. theta energy: -32.158
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -468.708609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.708609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.646556 (E_RNA)
where:
Base-Base interactions energy: -316.295
where: short stacking energy: -120.550
Base-Backbone interact. energy: -2.214
local terms energy: -151.137184
where:
bonds (distance) C4'-P energy: -25.255
bonds (distance) P-C4' energy: -33.085
flat angles C4'-P-C4' energy: -36.773
flat angles P-C4'-P energy: -21.732
tors. eta vs tors. theta energy: -34.292
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: 10, replica: 10
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -423.663160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.663160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.490875 (E_RNA)
where:
Base-Base interactions energy: -288.071
where: short stacking energy: -98.328
Base-Backbone interact. energy: -0.555
local terms energy: -135.864846
where:
bonds (distance) C4'-P energy: -37.808
bonds (distance) P-C4' energy: -29.222
flat angles C4'-P-C4' energy: -28.722
flat angles P-C4'-P energy: -9.694
tors. eta vs tors. theta energy: -30.418
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: 1, replica: 6
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -548.196205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.196205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.419314 (E_RNA)
where:
Base-Base interactions energy: -387.328
where: short stacking energy: -156.019
Base-Backbone interact. energy: -0.583
local terms energy: -160.508212
where:
bonds (distance) C4'-P energy: -31.159
bonds (distance) P-C4' energy: -34.428
flat angles C4'-P-C4' energy: -35.394
flat angles P-C4'-P energy: -17.533
tors. eta vs tors. theta energy: -41.994
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -549.665441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.665441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.385485 (E_RNA)
where:
Base-Base interactions energy: -385.061
where: short stacking energy: -155.232
Base-Backbone interact. energy: 1.224
local terms energy: -166.548506
where:
bonds (distance) C4'-P energy: -33.631
bonds (distance) P-C4' energy: -31.891
flat angles C4'-P-C4' energy: -36.788
flat angles P-C4'-P energy: -23.368
tors. eta vs tors. theta energy: -40.870
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -525.339291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.339291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.046145 (E_RNA)
where:
Base-Base interactions energy: -362.911
where: short stacking energy: -152.822
Base-Backbone interact. energy: 2.177
local terms energy: -165.312467
where:
bonds (distance) C4'-P energy: -31.486
bonds (distance) P-C4' energy: -29.713
flat angles C4'-P-C4' energy: -36.976
flat angles P-C4'-P energy: -21.793
tors. eta vs tors. theta energy: -45.345
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -522.799170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.799170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.347097 (E_RNA)
where:
Base-Base interactions energy: -358.880
where: short stacking energy: -139.469
Base-Backbone interact. energy: -1.225
local terms energy: -163.242040
where:
bonds (distance) C4'-P energy: -27.231
bonds (distance) P-C4' energy: -32.752
flat angles C4'-P-C4' energy: -38.914
flat angles P-C4'-P energy: -18.357
tors. eta vs tors. theta energy: -45.989
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -509.008247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.008247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.087692 (E_RNA)
where:
Base-Base interactions energy: -344.476
where: short stacking energy: -149.581
Base-Backbone interact. energy: -0.432
local terms energy: -164.179480
where:
bonds (distance) C4'-P energy: -33.488
bonds (distance) P-C4' energy: -28.585
flat angles C4'-P-C4' energy: -36.046
flat angles P-C4'-P energy: -21.960
tors. eta vs tors. theta energy: -44.101
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: 6, replica: 1
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -502.005331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.005331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.354362 (E_RNA)
where:
Base-Base interactions energy: -345.073
where: short stacking energy: -128.051
Base-Backbone interact. energy: -2.205
local terms energy: -155.076512
where:
bonds (distance) C4'-P energy: -31.768
bonds (distance) P-C4' energy: -35.334
flat angles C4'-P-C4' energy: -32.555
flat angles P-C4'-P energy: -24.976
tors. eta vs tors. theta energy: -30.443
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -469.343744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.343744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.949994 (E_RNA)
where:
Base-Base interactions energy: -331.697
where: short stacking energy: -131.505
Base-Backbone interact. energy: -0.819
local terms energy: -138.433764
where:
bonds (distance) C4'-P energy: -29.331
bonds (distance) P-C4' energy: -25.713
flat angles C4'-P-C4' energy: -29.729
flat angles P-C4'-P energy: -12.010
tors. eta vs tors. theta energy: -41.650
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: 8, replica: 5
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -462.544689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.544689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.333852 (E_RNA)
where:
Base-Base interactions energy: -316.371
where: short stacking energy: -128.270
Base-Backbone interact. energy: -0.806
local terms energy: -147.156296
where:
bonds (distance) C4'-P energy: -28.832
bonds (distance) P-C4' energy: -30.830
flat angles C4'-P-C4' energy: -34.068
flat angles P-C4'-P energy: -16.112
tors. eta vs tors. theta energy: -37.314
Dist. restrs. and SS energy: 1.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -431.503616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.503616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.025692 (E_RNA)
where:
Base-Base interactions energy: -287.841
where: short stacking energy: -111.017
Base-Backbone interact. energy: -0.988
local terms energy: -143.196499
where:
bonds (distance) C4'-P energy: -29.125
bonds (distance) P-C4' energy: -30.881
flat angles C4'-P-C4' energy: -27.639
flat angles P-C4'-P energy: -24.898
tors. eta vs tors. theta energy: -30.653
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -424.700119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.700119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.152554 (E_RNA)
where:
Base-Base interactions energy: -304.884
where: short stacking energy: -117.020
Base-Backbone interact. energy: -0.942
local terms energy: -119.326920
where:
bonds (distance) C4'-P energy: -23.615
bonds (distance) P-C4' energy: -27.004
flat angles C4'-P-C4' energy: -28.353
flat angles P-C4'-P energy: -12.093
tors. eta vs tors. theta energy: -28.261
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: 6
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -541.528929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.528929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.668712 (E_RNA)
where:
Base-Base interactions energy: -365.722
where: short stacking energy: -146.744
Base-Backbone interact. energy: -1.088
local terms energy: -174.858753
where:
bonds (distance) C4'-P energy: -33.678
bonds (distance) P-C4' energy: -36.784
flat angles C4'-P-C4' energy: -38.057
flat angles P-C4'-P energy: -25.025
tors. eta vs tors. theta energy: -41.315
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -546.497331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.497331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.727348 (E_RNA)
where:
Base-Base interactions energy: -378.104
where: short stacking energy: -160.446
Base-Backbone interact. energy: -0.593
local terms energy: -168.030801
where:
bonds (distance) C4'-P energy: -28.722
bonds (distance) P-C4' energy: -36.426
flat angles C4'-P-C4' energy: -38.239
flat angles P-C4'-P energy: -21.054
tors. eta vs tors. theta energy: -43.590
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: 3, replica: 8
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -526.642769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.642769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.771245 (E_RNA)
where:
Base-Base interactions energy: -359.964
where: short stacking energy: -137.616
Base-Backbone interact. energy: -0.396
local terms energy: -166.410982
where:
bonds (distance) C4'-P energy: -33.221
bonds (distance) P-C4' energy: -29.116
flat angles C4'-P-C4' energy: -36.904
flat angles P-C4'-P energy: -19.489
tors. eta vs tors. theta energy: -47.681
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: 9
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -502.008278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.008278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.775794 (E_RNA)
where:
Base-Base interactions energy: -354.783
where: short stacking energy: -144.049
Base-Backbone interact. energy: 2.182
local terms energy: -150.174977
where:
bonds (distance) C4'-P energy: -22.705
bonds (distance) P-C4' energy: -28.593
flat angles C4'-P-C4' energy: -32.510
flat angles P-C4'-P energy: -27.701
tors. eta vs tors. theta energy: -38.667
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: 5, replica: 7
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -509.046825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.046825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.398039 (E_RNA)
where:
Base-Base interactions energy: -355.980
where: short stacking energy: -148.207
Base-Backbone interact. energy: -1.093
local terms energy: -152.324683
where:
bonds (distance) C4'-P energy: -30.588
bonds (distance) P-C4' energy: -31.869
flat angles C4'-P-C4' energy: -28.384
flat angles P-C4'-P energy: -18.868
tors. eta vs tors. theta energy: -42.615
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -480.422626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.422626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.201517 (E_RNA)
where:
Base-Base interactions energy: -332.600
where: short stacking energy: -131.874
Base-Backbone interact. energy: -0.786
local terms energy: -147.815107
where:
bonds (distance) C4'-P energy: -22.831
bonds (distance) P-C4' energy: -29.445
flat angles C4'-P-C4' energy: -36.272
flat angles P-C4'-P energy: -24.785
tors. eta vs tors. theta energy: -34.482
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: 3
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -471.173925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.173925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.442571 (E_RNA)
where:
Base-Base interactions energy: -321.942
where: short stacking energy: -137.883
Base-Backbone interact. energy: -0.927
local terms energy: -150.573736
where:
bonds (distance) C4'-P energy: -30.362
bonds (distance) P-C4' energy: -26.396
flat angles C4'-P-C4' energy: -32.257
flat angles P-C4'-P energy: -19.467
tors. eta vs tors. theta energy: -42.092
Dist. restrs. and SS energy: 2.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -477.109965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.109965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.971889 (E_RNA)
where:
Base-Base interactions energy: -341.986
where: short stacking energy: -135.374
Base-Backbone interact. energy: -0.857
local terms energy: -135.129184
where:
bonds (distance) C4'-P energy: -18.686
bonds (distance) P-C4' energy: -28.364
flat angles C4'-P-C4' energy: -34.290
flat angles P-C4'-P energy: -15.416
tors. eta vs tors. theta energy: -38.373
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -433.292739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.292739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.224722 (E_RNA)
where:
Base-Base interactions energy: -310.674
where: short stacking energy: -123.904
Base-Backbone interact. energy: 1.663
local terms energy: -125.213804
where:
bonds (distance) C4'-P energy: -24.205
bonds (distance) P-C4' energy: -22.018
flat angles C4'-P-C4' energy: -28.278
flat angles P-C4'-P energy: -22.163
tors. eta vs tors. theta energy: -28.550
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: 10, replica: 2
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -428.167707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.167707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.826176 (E_RNA)
where:
Base-Base interactions energy: -297.170
where: short stacking energy: -115.135
Base-Backbone interact. energy: 0.827
local terms energy: -132.482873
where:
bonds (distance) C4'-P energy: -25.702
bonds (distance) P-C4' energy: -32.316
flat angles C4'-P-C4' energy: -24.405
flat angles P-C4'-P energy: -20.919
tors. eta vs tors. theta energy: -29.141
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: 6
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -553.092917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.092917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.132415 (E_RNA)
where:
Base-Base interactions energy: -380.585
where: short stacking energy: -159.535
Base-Backbone interact. energy: 0.372
local terms energy: -172.919738
where:
bonds (distance) C4'-P energy: -33.108
bonds (distance) P-C4' energy: -32.930
flat angles C4'-P-C4' energy: -38.369
flat angles P-C4'-P energy: -25.743
tors. eta vs tors. theta energy: -42.770
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: 4
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -538.870584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.870584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.629937 (E_RNA)
where:
Base-Base interactions energy: -367.975
where: short stacking energy: -147.107
Base-Backbone interact. energy: -2.899
local terms energy: -168.756429
where:
bonds (distance) C4'-P energy: -33.068
bonds (distance) P-C4' energy: -33.876
flat angles C4'-P-C4' energy: -38.046
flat angles P-C4'-P energy: -24.568
tors. eta vs tors. theta energy: -39.199
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: 3, replica: 8
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -518.831972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.831972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.329089 (E_RNA)
where:
Base-Base interactions energy: -349.976
where: short stacking energy: -139.102
Base-Backbone interact. energy: -3.064
local terms energy: -166.289009
where:
bonds (distance) C4'-P energy: -30.294
bonds (distance) P-C4' energy: -31.572
flat angles C4'-P-C4' energy: -30.634
flat angles P-C4'-P energy: -25.373
tors. eta vs tors. theta energy: -48.416
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -512.776111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.776111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.868626 (E_RNA)
where:
Base-Base interactions energy: -355.027
where: short stacking energy: -133.922
Base-Backbone interact. energy: 0.780
local terms energy: -158.622158
where:
bonds (distance) C4'-P energy: -33.406
bonds (distance) P-C4' energy: -33.379
flat angles C4'-P-C4' energy: -33.894
flat angles P-C4'-P energy: -22.805
tors. eta vs tors. theta energy: -35.138
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: 433
Temperature: 1.100000
Total energy: -491.727154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.727154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.864728 (E_RNA)
where:
Base-Base interactions energy: -340.537
where: short stacking energy: -134.685
Base-Backbone interact. energy: 4.280
local terms energy: -155.608388
where:
bonds (distance) C4'-P energy: -27.015
bonds (distance) P-C4' energy: -30.546
flat angles C4'-P-C4' energy: -36.869
flat angles P-C4'-P energy: -20.721
tors. eta vs tors. theta energy: -40.458
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: 6, replica: 3
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -492.399685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.399685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.233468 (E_RNA)
where:
Base-Base interactions energy: -343.181
where: short stacking energy: -140.830
Base-Backbone interact. energy: -0.746
local terms energy: -149.306590
where:
bonds (distance) C4'-P energy: -21.331
bonds (distance) P-C4' energy: -34.500
flat angles C4'-P-C4' energy: -32.482
flat angles P-C4'-P energy: -19.683
tors. eta vs tors. theta energy: -41.311
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -474.128010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.128010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.280729 (E_RNA)
where:
Base-Base interactions energy: -326.133
where: short stacking energy: -124.322
Base-Backbone interact. energy: -0.431
local terms energy: -147.716564
where:
bonds (distance) C4'-P energy: -24.050
bonds (distance) P-C4' energy: -33.764
flat angles C4'-P-C4' energy: -36.627
flat angles P-C4'-P energy: -13.689
tors. eta vs tors. theta energy: -39.586
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: 8, replica: 5
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -473.584447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.584447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.938246 (E_RNA)
where:
Base-Base interactions energy: -327.698
where: short stacking energy: -125.442
Base-Backbone interact. energy: 0.501
local terms energy: -146.741907
where:
bonds (distance) C4'-P energy: -26.796
bonds (distance) P-C4' energy: -31.266
flat angles C4'-P-C4' energy: -29.069
flat angles P-C4'-P energy: -22.102
tors. eta vs tors. theta energy: -37.509
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -434.862236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.862236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.115750 (E_RNA)
where:
Base-Base interactions energy: -311.877
where: short stacking energy: -126.761
Base-Backbone interact. energy: 0.365
local terms energy: -124.604099
where:
bonds (distance) C4'-P energy: -24.578
bonds (distance) P-C4' energy: -31.171
flat angles C4'-P-C4' energy: -23.964
flat angles P-C4'-P energy: -15.579
tors. eta vs tors. theta energy: -29.312
Dist. restrs. and SS energy: 1.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -439.968550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.968550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.409864 (E_RNA)
where:
Base-Base interactions energy: -292.655
where: short stacking energy: -110.573
Base-Backbone interact. energy: -2.865
local terms energy: -144.889123
where:
bonds (distance) C4'-P energy: -28.951
bonds (distance) P-C4' energy: -33.145
flat angles C4'-P-C4' energy: -34.218
flat angles P-C4'-P energy: -18.079
tors. eta vs tors. theta energy: -30.496
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: 4
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -554.350518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.350518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.087769 (E_RNA)
where:
Base-Base interactions energy: -383.486
where: short stacking energy: -159.302
Base-Backbone interact. energy: -0.857
local terms energy: -170.744901
where:
bonds (distance) C4'-P energy: -30.680
bonds (distance) P-C4' energy: -36.906
flat angles C4'-P-C4' energy: -34.240
flat angles P-C4'-P energy: -22.604
tors. eta vs tors. theta energy: -46.315
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -539.219252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.219252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.616811 (E_RNA)
where:
Base-Base interactions energy: -386.290
where: short stacking energy: -147.508
Base-Backbone interact. energy: -1.190
local terms energy: -152.137272
where:
bonds (distance) C4'-P energy: -27.617
bonds (distance) P-C4' energy: -28.152
flat angles C4'-P-C4' energy: -34.027
flat angles P-C4'-P energy: -22.338
tors. eta vs tors. theta energy: -40.003
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: 3, replica: 8
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -533.034999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.034999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.798740 (E_RNA)
where:
Base-Base interactions energy: -371.330
where: short stacking energy: -151.011
Base-Backbone interact. energy: -1.013
local terms energy: -161.455311
where:
bonds (distance) C4'-P energy: -24.216
bonds (distance) P-C4' energy: -33.206
flat angles C4'-P-C4' energy: -40.426
flat angles P-C4'-P energy: -21.337
tors. eta vs tors. theta energy: -42.270
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -497.632879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.632879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.823102 (E_RNA)
where:
Base-Base interactions energy: -330.267
where: short stacking energy: -130.188
Base-Backbone interact. energy: -0.685
local terms energy: -166.871394
where:
bonds (distance) C4'-P energy: -33.747
bonds (distance) P-C4' energy: -35.785
flat angles C4'-P-C4' energy: -36.733
flat angles P-C4'-P energy: -23.010
tors. eta vs tors. theta energy: -37.597
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -501.047049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.047049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.302086 (E_RNA)
where:
Base-Base interactions energy: -355.663
where: short stacking energy: -135.708
Base-Backbone interact. energy: -0.815
local terms energy: -144.824439
where:
bonds (distance) C4'-P energy: -29.142
bonds (distance) P-C4' energy: -25.326
flat angles C4'-P-C4' energy: -35.500
flat angles P-C4'-P energy: -18.657
tors. eta vs tors. theta energy: -36.199
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: 6, replica: 3
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -485.491970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.491970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.286029 (E_RNA)
where:
Base-Base interactions energy: -334.118
where: short stacking energy: -133.796
Base-Backbone interact. energy: -0.659
local terms energy: -151.509122
where:
bonds (distance) C4'-P energy: -23.627
bonds (distance) P-C4' energy: -32.397
flat angles C4'-P-C4' energy: -35.507
flat angles P-C4'-P energy: -21.117
tors. eta vs tors. theta energy: -38.862
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: 5
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -483.444872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.444872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.260068 (E_RNA)
where:
Base-Base interactions energy: -332.033
where: short stacking energy: -135.287
Base-Backbone interact. energy: -0.392
local terms energy: -151.834865
where:
bonds (distance) C4'-P energy: -35.735
bonds (distance) P-C4' energy: -24.085
flat angles C4'-P-C4' energy: -34.737
flat angles P-C4'-P energy: -19.641
tors. eta vs tors. theta energy: -37.638
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -454.833746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.833746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.790689 (E_RNA)
where:
Base-Base interactions energy: -298.476
where: short stacking energy: -115.490
Base-Backbone interact. energy: -0.763
local terms energy: -156.551650
where:
bonds (distance) C4'-P energy: -28.837
bonds (distance) P-C4' energy: -34.590
flat angles C4'-P-C4' energy: -35.822
flat angles P-C4'-P energy: -26.110
tors. eta vs tors. theta energy: -31.193
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: 9, replica: 2
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -459.673339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.673339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.901131 (E_RNA)
where:
Base-Base interactions energy: -310.395
where: short stacking energy: -119.925
Base-Backbone interact. energy: -0.884
local terms energy: -148.621978
where:
bonds (distance) C4'-P energy: -29.663
bonds (distance) P-C4' energy: -33.398
flat angles C4'-P-C4' energy: -31.550
flat angles P-C4'-P energy: -21.274
tors. eta vs tors. theta energy: -32.736
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: 10
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -433.460916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.460916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.110247 (E_RNA)
where:
Base-Base interactions energy: -306.169
where: short stacking energy: -120.667
Base-Backbone interact. energy: -0.294
local terms energy: -128.646811
where:
bonds (distance) C4'-P energy: -24.480
bonds (distance) P-C4' energy: -26.991
flat angles C4'-P-C4' energy: -26.955
flat angles P-C4'-P energy: -20.161
tors. eta vs tors. theta energy: -30.059
Dist. restrs. and SS energy: 1.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -555.788247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.788247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.891408 (E_RNA)
where:
Base-Base interactions energy: -389.405
where: short stacking energy: -161.341
Base-Backbone interact. energy: -3.338
local terms energy: -163.149084
where:
bonds (distance) C4'-P energy: -30.800
bonds (distance) P-C4' energy: -34.624
flat angles C4'-P-C4' energy: -31.324
flat angles P-C4'-P energy: -18.830
tors. eta vs tors. theta energy: -47.571
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -532.641262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.641262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.030785 (E_RNA)
where:
Base-Base interactions energy: -366.038
where: short stacking energy: -155.700
Base-Backbone interact. energy: 2.897
local terms energy: -169.889123
where:
bonds (distance) C4'-P energy: -35.763
bonds (distance) P-C4' energy: -37.212
flat angles C4'-P-C4' energy: -32.470
flat angles P-C4'-P energy: -17.430
tors. eta vs tors. theta energy: -47.013
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: 6
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -518.427638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.427638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.269683 (E_RNA)
where:
Base-Base interactions energy: -369.254
where: short stacking energy: -143.236
Base-Backbone interact. energy: 0.054
local terms energy: -150.069615
where:
bonds (distance) C4'-P energy: -26.339
bonds (distance) P-C4' energy: -31.900
flat angles C4'-P-C4' energy: -32.356
flat angles P-C4'-P energy: -19.264
tors. eta vs tors. theta energy: -40.210
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -507.255961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.255961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.325406 (E_RNA)
where:
Base-Base interactions energy: -346.698
where: short stacking energy: -145.949
Base-Backbone interact. energy: -0.286
local terms energy: -160.342049
where:
bonds (distance) C4'-P energy: -28.672
bonds (distance) P-C4' energy: -35.251
flat angles C4'-P-C4' energy: -32.994
flat angles P-C4'-P energy: -20.622
tors. eta vs tors. theta energy: -42.803
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: 5, replica: 9
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -488.440203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.440203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.670143 (E_RNA)
where:
Base-Base interactions energy: -335.559
where: short stacking energy: -129.763
Base-Backbone interact. energy: 0.018
local terms energy: -153.128636
where:
bonds (distance) C4'-P energy: -30.637
bonds (distance) P-C4' energy: -34.176
flat angles C4'-P-C4' energy: -34.505
flat angles P-C4'-P energy: -20.006
tors. eta vs tors. theta energy: -33.804
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: 6, replica: 5
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -493.970793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.970793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.663717 (E_RNA)
where:
Base-Base interactions energy: -341.039
where: short stacking energy: -135.987
Base-Backbone interact. energy: -0.292
local terms energy: -153.332537
where:
bonds (distance) C4'-P energy: -30.775
bonds (distance) P-C4' energy: -27.804
flat angles C4'-P-C4' energy: -36.567
flat angles P-C4'-P energy: -22.922
tors. eta vs tors. theta energy: -35.265
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -473.006502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.006502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.988572 (E_RNA)
where:
Base-Base interactions energy: -325.688
where: short stacking energy: -129.783
Base-Backbone interact. energy: -0.212
local terms energy: -148.087747
where:
bonds (distance) C4'-P energy: -31.267
bonds (distance) P-C4' energy: -31.342
flat angles C4'-P-C4' energy: -36.499
flat angles P-C4'-P energy: -15.202
tors. eta vs tors. theta energy: -33.778
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: 8, replica: 2
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -457.646634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.646634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.264546 (E_RNA)
where:
Base-Base interactions energy: -310.512
where: short stacking energy: -125.642
Base-Backbone interact. energy: -0.531
local terms energy: -147.221433
where:
bonds (distance) C4'-P energy: -27.711
bonds (distance) P-C4' energy: -21.194
flat angles C4'-P-C4' energy: -34.755
flat angles P-C4'-P energy: -27.731
tors. eta vs tors. theta energy: -35.831
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: 1
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -446.966750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.966750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.472804 (E_RNA)
where:
Base-Base interactions energy: -324.634
where: short stacking energy: -124.691
Base-Backbone interact. energy: 1.415
local terms energy: -124.253872
where:
bonds (distance) C4'-P energy: -24.431
bonds (distance) P-C4' energy: -20.974
flat angles C4'-P-C4' energy: -30.731
flat angles P-C4'-P energy: -14.681
tors. eta vs tors. theta energy: -33.437
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: 10, replica: 10
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -412.718918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.718918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.501462 (E_RNA)
where:
Base-Base interactions energy: -306.093
where: short stacking energy: -109.853
Base-Backbone interact. energy: 0.136
local terms energy: -108.544023
where:
bonds (distance) C4'-P energy: -25.323
bonds (distance) P-C4' energy: -16.071
flat angles C4'-P-C4' energy: -28.107
flat angles P-C4'-P energy: -10.413
tors. eta vs tors. theta energy: -28.630
Dist. restrs. and SS energy: 1.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -540.403653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.403653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.808160 (E_RNA)
where:
Base-Base interactions energy: -367.325
where: short stacking energy: -158.396
Base-Backbone interact. energy: -0.413
local terms energy: -173.069842
where:
bonds (distance) C4'-P energy: -25.984
bonds (distance) P-C4' energy: -33.452
flat angles C4'-P-C4' energy: -37.641
flat angles P-C4'-P energy: -27.530
tors. eta vs tors. theta energy: -48.463
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -537.403680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.403680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.029046 (E_RNA)
where:
Base-Base interactions energy: -359.973
where: short stacking energy: -156.592
Base-Backbone interact. energy: -1.246
local terms energy: -176.809943
where:
bonds (distance) C4'-P energy: -31.427
bonds (distance) P-C4' energy: -37.021
flat angles C4'-P-C4' energy: -38.121
flat angles P-C4'-P energy: -24.141
tors. eta vs tors. theta energy: -46.100
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: 3, replica: 7
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -527.385777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.385777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.608625 (E_RNA)
where:
Base-Base interactions energy: -359.898
where: short stacking energy: -153.866
Base-Backbone interact. energy: -1.018
local terms energy: -166.692324
where:
bonds (distance) C4'-P energy: -31.935
bonds (distance) P-C4' energy: -32.968
flat angles C4'-P-C4' energy: -38.571
flat angles P-C4'-P energy: -19.044
tors. eta vs tors. theta energy: -44.175
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -508.933876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.933876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.250846 (E_RNA)
where:
Base-Base interactions energy: -357.967
where: short stacking energy: -150.754
Base-Backbone interact. energy: -1.475
local terms energy: -149.809167
where:
bonds (distance) C4'-P energy: -27.871
bonds (distance) P-C4' energy: -31.762
flat angles C4'-P-C4' energy: -28.101
flat angles P-C4'-P energy: -17.738
tors. eta vs tors. theta energy: -44.337
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: 5, replica: 5
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -519.762400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.762400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.268283 (E_RNA)
where:
Base-Base interactions energy: -355.076
where: short stacking energy: -147.995
Base-Backbone interact. energy: -0.529
local terms energy: -164.663110
where:
bonds (distance) C4'-P energy: -33.224
bonds (distance) P-C4' energy: -30.032
flat angles C4'-P-C4' energy: -33.955
flat angles P-C4'-P energy: -22.095
tors. eta vs tors. theta energy: -45.356
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -472.611711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.611711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.853842 (E_RNA)
where:
Base-Base interactions energy: -329.790
where: short stacking energy: -130.009
Base-Backbone interact. energy: -0.182
local terms energy: -142.882732
where:
bonds (distance) C4'-P energy: -21.459
bonds (distance) P-C4' energy: -34.821
flat angles C4'-P-C4' energy: -34.730
flat angles P-C4'-P energy: -21.554
tors. eta vs tors. theta energy: -30.319
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: 3
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -479.204860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.204860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.709979 (E_RNA)
where:
Base-Base interactions energy: -331.755
where: short stacking energy: -133.323
Base-Backbone interact. energy: -0.783
local terms energy: -147.172221
where:
bonds (distance) C4'-P energy: -32.141
bonds (distance) P-C4' energy: -33.440
flat angles C4'-P-C4' energy: -32.549
flat angles P-C4'-P energy: -17.077
tors. eta vs tors. theta energy: -31.965
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -478.311310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.311310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.243776 (E_RNA)
where:
Base-Base interactions energy: -327.801
where: short stacking energy: -132.822
Base-Backbone interact. energy: -0.634
local terms energy: -150.808975
where:
bonds (distance) C4'-P energy: -30.081
bonds (distance) P-C4' energy: -32.095
flat angles C4'-P-C4' energy: -28.339
flat angles P-C4'-P energy: -21.864
tors. eta vs tors. theta energy: -38.431
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: 9, replica: 10
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -441.551967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.551967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.173981 (E_RNA)
where:
Base-Base interactions energy: -311.976
where: short stacking energy: -119.356
Base-Backbone interact. energy: -0.444
local terms energy: -129.753715
where:
bonds (distance) C4'-P energy: -21.427
bonds (distance) P-C4' energy: -28.227
flat angles C4'-P-C4' energy: -27.413
flat angles P-C4'-P energy: -16.926
tors. eta vs tors. theta energy: -35.759
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: 1
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -429.314020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.314020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.759886 (E_RNA)
where:
Base-Base interactions energy: -313.132
where: short stacking energy: -117.564
Base-Backbone interact. energy: 1.330
local terms energy: -117.957909
where:
bonds (distance) C4'-P energy: -24.169
bonds (distance) P-C4' energy: -22.367
flat angles C4'-P-C4' energy: -28.367
flat angles P-C4'-P energy: -14.622
tors. eta vs tors. theta energy: -28.432
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -554.427630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.427630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.851713 (E_RNA)
where:
Base-Base interactions energy: -386.720
where: short stacking energy: -163.418
Base-Backbone interact. energy: -0.650
local terms energy: -167.482593
where:
bonds (distance) C4'-P energy: -32.107
bonds (distance) P-C4' energy: -36.558
flat angles C4'-P-C4' energy: -31.614
flat angles P-C4'-P energy: -18.592
tors. eta vs tors. theta energy: -48.611
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -530.882024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.882024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.215294 (E_RNA)
where:
Base-Base interactions energy: -364.224
where: short stacking energy: -151.069
Base-Backbone interact. energy: 4.680
local terms energy: -171.671045
where:
bonds (distance) C4'-P energy: -31.855
bonds (distance) P-C4' energy: -32.282
flat angles C4'-P-C4' energy: -37.253
flat angles P-C4'-P energy: -23.717
tors. eta vs tors. theta energy: -46.563
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: 437
Temperature: 1.000000
Total energy: -525.469539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.469539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.753661 (E_RNA)
where:
Base-Base interactions energy: -354.808
where: short stacking energy: -154.179
Base-Backbone interact. energy: -1.074
local terms energy: -169.871337
where:
bonds (distance) C4'-P energy: -37.452
bonds (distance) P-C4' energy: -30.044
flat angles C4'-P-C4' energy: -30.249
flat angles P-C4'-P energy: -26.353
tors. eta vs tors. theta energy: -45.772
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -518.549168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.549168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.924675 (E_RNA)
where:
Base-Base interactions energy: -353.302
where: short stacking energy: -147.882
Base-Backbone interact. energy: -2.058
local terms energy: -163.564463
where:
bonds (distance) C4'-P energy: -32.973
bonds (distance) P-C4' energy: -30.338
flat angles C4'-P-C4' energy: -35.191
flat angles P-C4'-P energy: -22.547
tors. eta vs tors. theta energy: -42.515
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: 5
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -515.026319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.026319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.249714 (E_RNA)
where:
Base-Base interactions energy: -366.174
where: short stacking energy: -137.079
Base-Backbone interact. energy: 1.945
local terms energy: -151.020775
where:
bonds (distance) C4'-P energy: -33.981
bonds (distance) P-C4' energy: -25.208
flat angles C4'-P-C4' energy: -29.877
flat angles P-C4'-P energy: -18.955
tors. eta vs tors. theta energy: -42.998
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: 9
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -486.756448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.756448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.119795 (E_RNA)
where:
Base-Base interactions energy: -337.577
where: short stacking energy: -133.326
Base-Backbone interact. energy: -0.482
local terms energy: -149.060995
where:
bonds (distance) C4'-P energy: -24.535
bonds (distance) P-C4' energy: -32.191
flat angles C4'-P-C4' energy: -29.141
flat angles P-C4'-P energy: -24.788
tors. eta vs tors. theta energy: -38.405
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: 7, replica: 3
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -465.778683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.778683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.094327 (E_RNA)
where:
Base-Base interactions energy: -323.230
where: short stacking energy: -135.555
Base-Backbone interact. energy: 0.308
local terms energy: -143.171888
where:
bonds (distance) C4'-P energy: -28.005
bonds (distance) P-C4' energy: -30.256
flat angles C4'-P-C4' energy: -32.371
flat angles P-C4'-P energy: -19.131
tors. eta vs tors. theta energy: -33.410
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -465.015825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.015825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.866363 (E_RNA)
where:
Base-Base interactions energy: -322.835
where: short stacking energy: -130.490
Base-Backbone interact. energy: -1.627
local terms energy: -141.403587
where:
bonds (distance) C4'-P energy: -30.741
bonds (distance) P-C4' energy: -27.933
flat angles C4'-P-C4' energy: -26.135
flat angles P-C4'-P energy: -22.489
tors. eta vs tors. theta energy: -34.105
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -428.724935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.724935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.929616 (E_RNA)
where:
Base-Base interactions energy: -289.858
where: short stacking energy: -106.331
Base-Backbone interact. energy: -0.765
local terms energy: -140.306204
where:
bonds (distance) C4'-P energy: -27.650
bonds (distance) P-C4' energy: -26.248
flat angles C4'-P-C4' energy: -37.524
flat angles P-C4'-P energy: -21.074
tors. eta vs tors. theta energy: -27.811
Dist. restrs. and SS energy: 2.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -425.834202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.834202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.992704 (E_RNA)
where:
Base-Base interactions energy: -287.209
where: short stacking energy: -111.170
Base-Backbone interact. energy: -1.172
local terms energy: -138.611992
where:
bonds (distance) C4'-P energy: -26.398
bonds (distance) P-C4' energy: -34.647
flat angles C4'-P-C4' energy: -24.006
flat angles P-C4'-P energy: -20.726
tors. eta vs tors. theta energy: -32.837
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -542.996007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.996007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.048511 (E_RNA)
where:
Base-Base interactions energy: -375.182
where: short stacking energy: -160.808
Base-Backbone interact. energy: -0.174
local terms energy: -167.692261
where:
bonds (distance) C4'-P energy: -32.109
bonds (distance) P-C4' energy: -34.962
flat angles C4'-P-C4' energy: -32.697
flat angles P-C4'-P energy: -25.380
tors. eta vs tors. theta energy: -42.545
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: 4
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -534.289028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.289028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.176464 (E_RNA)
where:
Base-Base interactions energy: -372.600
where: short stacking energy: -142.858
Base-Backbone interact. energy: 1.640
local terms energy: -164.216199
where:
bonds (distance) C4'-P energy: -33.561
bonds (distance) P-C4' energy: -32.069
flat angles C4'-P-C4' energy: -36.040
flat angles P-C4'-P energy: -19.942
tors. eta vs tors. theta energy: -42.604
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: 8
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -526.185989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.185989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.413402 (E_RNA)
where:
Base-Base interactions energy: -372.089
where: short stacking energy: -154.152
Base-Backbone interact. energy: -0.621
local terms energy: -153.702862
where:
bonds (distance) C4'-P energy: -23.639
bonds (distance) P-C4' energy: -33.801
flat angles C4'-P-C4' energy: -34.773
flat angles P-C4'-P energy: -18.954
tors. eta vs tors. theta energy: -42.536
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -507.042360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.042360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.011037 (E_RNA)
where:
Base-Base interactions energy: -350.642
where: short stacking energy: -144.850
Base-Backbone interact. energy: -0.678
local terms energy: -156.691180
where:
bonds (distance) C4'-P energy: -38.756
bonds (distance) P-C4' energy: -29.850
flat angles C4'-P-C4' energy: -27.931
flat angles P-C4'-P energy: -18.620
tors. eta vs tors. theta energy: -41.533
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: 9
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -488.502038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.502038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.640865 (E_RNA)
where:
Base-Base interactions energy: -345.710
where: short stacking energy: -129.019
Base-Backbone interact. energy: -1.531
local terms energy: -141.399762
where:
bonds (distance) C4'-P energy: -29.980
bonds (distance) P-C4' energy: -28.292
flat angles C4'-P-C4' energy: -33.753
flat angles P-C4'-P energy: -17.491
tors. eta vs tors. theta energy: -31.884
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: 6, replica: 5
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -493.603018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.603018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.627068 (E_RNA)
where:
Base-Base interactions energy: -332.003
where: short stacking energy: -136.825
Base-Backbone interact. energy: -0.269
local terms energy: -162.355694
where:
bonds (distance) C4'-P energy: -29.988
bonds (distance) P-C4' energy: -33.777
flat angles C4'-P-C4' energy: -36.453
flat angles P-C4'-P energy: -20.656
tors. eta vs tors. theta energy: -41.482
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: 7, replica: 2
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -466.689797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.689797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.771350 (E_RNA)
where:
Base-Base interactions energy: -324.305
where: short stacking energy: -126.498
Base-Backbone interact. energy: -0.893
local terms energy: -142.573928
where:
bonds (distance) C4'-P energy: -24.730
bonds (distance) P-C4' energy: -33.864
flat angles C4'-P-C4' energy: -32.040
flat angles P-C4'-P energy: -19.763
tors. eta vs tors. theta energy: -32.178
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -454.225280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.225280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.454196 (E_RNA)
where:
Base-Base interactions energy: -306.237
where: short stacking energy: -123.625
Base-Backbone interact. energy: -0.385
local terms energy: -147.832519
where:
bonds (distance) C4'-P energy: -29.039
bonds (distance) P-C4' energy: -32.123
flat angles C4'-P-C4' energy: -32.722
flat angles P-C4'-P energy: -26.732
tors. eta vs tors. theta energy: -27.217
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: 9, replica: 1
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -428.392134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.392134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.555493 (E_RNA)
where:
Base-Base interactions energy: -298.571
where: short stacking energy: -113.169
Base-Backbone interact. energy: 0.323
local terms energy: -130.307040
where:
bonds (distance) C4'-P energy: -31.707
bonds (distance) P-C4' energy: -26.674
flat angles C4'-P-C4' energy: -23.404
flat angles P-C4'-P energy: -17.323
tors. eta vs tors. theta energy: -31.199
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: 10, replica: 10
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -425.423495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.423495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.424202 (E_RNA)
where:
Base-Base interactions energy: -297.576
where: short stacking energy: -111.572
Base-Backbone interact. energy: 1.621
local terms energy: -130.469623
where:
bonds (distance) C4'-P energy: -24.744
bonds (distance) P-C4' energy: -34.869
flat angles C4'-P-C4' energy: -25.231
flat angles P-C4'-P energy: -20.072
tors. eta vs tors. theta energy: -25.554
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: 1, replica: 7
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -543.786951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.786951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.940502 (E_RNA)
where:
Base-Base interactions energy: -386.698
where: short stacking energy: -161.976
Base-Backbone interact. energy: 0.739
local terms energy: -157.981076
where:
bonds (distance) C4'-P energy: -31.625
bonds (distance) P-C4' energy: -29.551
flat angles C4'-P-C4' energy: -36.065
flat angles P-C4'-P energy: -15.785
tors. eta vs tors. theta energy: -44.954
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: 2, replica: 4
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -551.724731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.724731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.036333 (E_RNA)
where:
Base-Base interactions energy: -381.696
where: short stacking energy: -145.262
Base-Backbone interact. energy: -2.071
local terms energy: -169.269316
where:
bonds (distance) C4'-P energy: -30.448
bonds (distance) P-C4' energy: -36.102
flat angles C4'-P-C4' energy: -38.254
flat angles P-C4'-P energy: -21.932
tors. eta vs tors. theta energy: -42.533
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: 8
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -544.454071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.454071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.213812 (E_RNA)
where:
Base-Base interactions energy: -377.623
where: short stacking energy: -145.721
Base-Backbone interact. energy: -2.502
local terms energy: -165.088559
where:
bonds (distance) C4'-P energy: -33.801
bonds (distance) P-C4' energy: -30.470
flat angles C4'-P-C4' energy: -32.575
flat angles P-C4'-P energy: -19.326
tors. eta vs tors. theta energy: -48.916
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -519.892983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.892983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.153918 (E_RNA)
where:
Base-Base interactions energy: -360.733
where: short stacking energy: -150.924
Base-Backbone interact. energy: 0.100
local terms energy: -159.520632
where:
bonds (distance) C4'-P energy: -30.337
bonds (distance) P-C4' energy: -28.899
flat angles C4'-P-C4' energy: -38.461
flat angles P-C4'-P energy: -18.542
tors. eta vs tors. theta energy: -43.281
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -506.084136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.084136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.674364 (E_RNA)
where:
Base-Base interactions energy: -342.088
where: short stacking energy: -144.826
Base-Backbone interact. energy: 1.374
local terms energy: -165.960623
where:
bonds (distance) C4'-P energy: -30.485
bonds (distance) P-C4' energy: -34.653
flat angles C4'-P-C4' energy: -37.263
flat angles P-C4'-P energy: -24.160
tors. eta vs tors. theta energy: -39.399
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: 2
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -486.739460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.739460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.599072 (E_RNA)
where:
Base-Base interactions energy: -338.296
where: short stacking energy: -140.326
Base-Backbone interact. energy: -1.003
local terms energy: -148.300073
where:
bonds (distance) C4'-P energy: -25.365
bonds (distance) P-C4' energy: -29.499
flat angles C4'-P-C4' energy: -33.329
flat angles P-C4'-P energy: -23.480
tors. eta vs tors. theta energy: -36.627
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -499.846033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.846033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.620783 (E_RNA)
where:
Base-Base interactions energy: -336.487
where: short stacking energy: -135.154
Base-Backbone interact. energy: -1.539
local terms energy: -162.594955
where:
bonds (distance) C4'-P energy: -27.552
bonds (distance) P-C4' energy: -29.952
flat angles C4'-P-C4' energy: -36.861
flat angles P-C4'-P energy: -23.539
tors. eta vs tors. theta energy: -44.690
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: 439
Temperature: 1.250000
Total energy: -453.967347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.967347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.255987 (E_RNA)
where:
Base-Base interactions energy: -311.595
where: short stacking energy: -122.635
Base-Backbone interact. energy: 0.810
local terms energy: -144.470934
where:
bonds (distance) C4'-P energy: -24.035
bonds (distance) P-C4' energy: -31.379
flat angles C4'-P-C4' energy: -34.631
flat angles P-C4'-P energy: -21.456
tors. eta vs tors. theta energy: -32.969
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -433.094354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.094354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.609294 (E_RNA)
where:
Base-Base interactions energy: -304.807
where: short stacking energy: -114.958
Base-Backbone interact. energy: -1.480
local terms energy: -127.322303
where:
bonds (distance) C4'-P energy: -27.704
bonds (distance) P-C4' energy: -26.822
flat angles C4'-P-C4' energy: -30.578
flat angles P-C4'-P energy: -16.152
tors. eta vs tors. theta energy: -26.066
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -415.078278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.078278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.305253 (E_RNA)
where:
Base-Base interactions energy: -280.233
where: short stacking energy: -105.468
Base-Backbone interact. energy: -0.534
local terms energy: -136.538429
where:
bonds (distance) C4'-P energy: -29.479
bonds (distance) P-C4' energy: -34.103
flat angles C4'-P-C4' energy: -29.430
flat angles P-C4'-P energy: -16.269
tors. eta vs tors. theta energy: -27.258
Dist. restrs. and SS energy: 2.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -549.690282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.690282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.782991 (E_RNA)
where:
Base-Base interactions energy: -374.677
where: short stacking energy: -153.895
Base-Backbone interact. energy: -2.234
local terms energy: -173.871915
where:
bonds (distance) C4'-P energy: -33.597
bonds (distance) P-C4' energy: -30.801
flat angles C4'-P-C4' energy: -35.111
flat angles P-C4'-P energy: -27.002
tors. eta vs tors. theta energy: -47.361
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: 2, replica: 7
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -537.260377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.260377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.888016 (E_RNA)
where:
Base-Base interactions energy: -360.266
where: short stacking energy: -149.411
Base-Backbone interact. energy: -1.604
local terms energy: -176.017776
where:
bonds (distance) C4'-P energy: -32.752
bonds (distance) P-C4' energy: -38.086
flat angles C4'-P-C4' energy: -32.300
flat angles P-C4'-P energy: -27.966
tors. eta vs tors. theta energy: -44.913
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: 8
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -534.772890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.772890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.840726 (E_RNA)
where:
Base-Base interactions energy: -361.045
where: short stacking energy: -150.828
Base-Backbone interact. energy: -0.276
local terms energy: -174.519896
where:
bonds (distance) C4'-P energy: -30.615
bonds (distance) P-C4' energy: -36.354
flat angles C4'-P-C4' energy: -37.993
flat angles P-C4'-P energy: -28.430
tors. eta vs tors. theta energy: -41.128
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: 4, replica: 9
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -509.692396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.692396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.947368 (E_RNA)
where:
Base-Base interactions energy: -353.337
where: short stacking energy: -141.669
Base-Backbone interact. energy: -0.833
local terms energy: -155.777481
where:
bonds (distance) C4'-P energy: -28.445
bonds (distance) P-C4' energy: -30.534
flat angles C4'-P-C4' energy: -37.509
flat angles P-C4'-P energy: -22.774
tors. eta vs tors. theta energy: -36.516
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: 5, replica: 6
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -507.027947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.027947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.254867 (E_RNA)
where:
Base-Base interactions energy: -340.148
where: short stacking energy: -147.979
Base-Backbone interact. energy: 0.874
local terms energy: -167.981168
where:
bonds (distance) C4'-P energy: -35.965
bonds (distance) P-C4' energy: -30.954
flat angles C4'-P-C4' energy: -37.314
flat angles P-C4'-P energy: -21.545
tors. eta vs tors. theta energy: -42.203
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: 2
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -489.939981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.939981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.982211 (E_RNA)
where:
Base-Base interactions energy: -343.052
where: short stacking energy: -134.628
Base-Backbone interact. energy: -0.094
local terms energy: -147.836588
where:
bonds (distance) C4'-P energy: -29.798
bonds (distance) P-C4' energy: -27.489
flat angles C4'-P-C4' energy: -35.864
flat angles P-C4'-P energy: -16.603
tors. eta vs tors. theta energy: -38.083
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: 1
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -470.126096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.126096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.470586 (E_RNA)
where:
Base-Base interactions energy: -335.022
where: short stacking energy: -127.793
Base-Backbone interact. energy: -0.528
local terms energy: -135.920458
where:
bonds (distance) C4'-P energy: -25.089
bonds (distance) P-C4' energy: -25.716
flat angles C4'-P-C4' energy: -30.236
flat angles P-C4'-P energy: -16.829
tors. eta vs tors. theta energy: -38.051
Dist. restrs. and SS energy: 1.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -468.910781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.910781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.484090 (E_RNA)
where:
Base-Base interactions energy: -319.709
where: short stacking energy: -124.659
Base-Backbone interact. energy: -0.929
local terms energy: -149.846099
where:
bonds (distance) C4'-P energy: -28.705
bonds (distance) P-C4' energy: -25.311
flat angles C4'-P-C4' energy: -33.893
flat angles P-C4'-P energy: -25.925
tors. eta vs tors. theta energy: -36.012
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: 3
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -417.560167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.560167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.813506 (E_RNA)
where:
Base-Base interactions energy: -311.469
where: short stacking energy: -116.664
Base-Backbone interact. energy: 0.238
local terms energy: -106.582027
where:
bonds (distance) C4'-P energy: -24.204
bonds (distance) P-C4' energy: -18.574
flat angles C4'-P-C4' energy: -30.582
flat angles P-C4'-P energy: -12.449
tors. eta vs tors. theta energy: -20.774
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: 10, replica: 10
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -416.605882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.605882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.466327 (E_RNA)
where:
Base-Base interactions energy: -291.436
where: short stacking energy: -109.131
Base-Backbone interact. energy: -1.435
local terms energy: -124.594746
where:
bonds (distance) C4'-P energy: -28.782
bonds (distance) P-C4' energy: -27.153
flat angles C4'-P-C4' energy: -22.142
flat angles P-C4'-P energy: -22.813
tors. eta vs tors. theta energy: -23.705
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -551.094312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.094312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.727586 (E_RNA)
where:
Base-Base interactions energy: -374.340
where: short stacking energy: -154.617
Base-Backbone interact. energy: -2.786
local terms energy: -174.601931
where:
bonds (distance) C4'-P energy: -34.806
bonds (distance) P-C4' energy: -32.873
flat angles C4'-P-C4' energy: -33.426
flat angles P-C4'-P energy: -25.308
tors. eta vs tors. theta energy: -48.189
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -543.466530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.466530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.648461 (E_RNA)
where:
Base-Base interactions energy: -366.850
where: short stacking energy: -148.240
Base-Backbone interact. energy: 1.602
local terms energy: -179.399696
where:
bonds (distance) C4'-P energy: -35.743
bonds (distance) P-C4' energy: -34.190
flat angles C4'-P-C4' energy: -39.363
flat angles P-C4'-P energy: -23.350
tors. eta vs tors. theta energy: -46.755
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: 3, replica: 7
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -529.219960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.219960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.332750 (E_RNA)
where:
Base-Base interactions energy: -365.671
where: short stacking energy: -150.850
Base-Backbone interact. energy: -0.955
local terms energy: -162.706725
where:
bonds (distance) C4'-P energy: -27.182
bonds (distance) P-C4' energy: -34.524
flat angles C4'-P-C4' energy: -37.082
flat angles P-C4'-P energy: -18.389
tors. eta vs tors. theta energy: -45.530
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: 4, replica: 6
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -506.883169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.883169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.440774 (E_RNA)
where:
Base-Base interactions energy: -346.361
where: short stacking energy: -141.502
Base-Backbone interact. energy: -0.959
local terms energy: -160.120657
where:
bonds (distance) C4'-P energy: -31.024
bonds (distance) P-C4' energy: -34.995
flat angles C4'-P-C4' energy: -32.300
flat angles P-C4'-P energy: -24.264
tors. eta vs tors. theta energy: -37.538
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: 5, replica: 9
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -499.938063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.938063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.524982 (E_RNA)
where:
Base-Base interactions energy: -342.043
where: short stacking energy: -127.608
Base-Backbone interact. energy: -1.861
local terms energy: -156.621132
where:
bonds (distance) C4'-P energy: -30.363
bonds (distance) P-C4' energy: -32.608
flat angles C4'-P-C4' energy: -38.291
flat angles P-C4'-P energy: -22.853
tors. eta vs tors. theta energy: -32.507
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: 2
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -508.113517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.113517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.992967 (E_RNA)
where:
Base-Base interactions energy: -344.286
where: short stacking energy: -146.938
Base-Backbone interact. energy: -1.743
local terms energy: -162.963808
where:
bonds (distance) C4'-P energy: -31.437
bonds (distance) P-C4' energy: -34.264
flat angles C4'-P-C4' energy: -34.617
flat angles P-C4'-P energy: -23.833
tors. eta vs tors. theta energy: -38.812
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: 1
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -488.006859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.006859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.883347 (E_RNA)
where:
Base-Base interactions energy: -337.323
where: short stacking energy: -142.205
Base-Backbone interact. energy: 0.178
local terms energy: -151.738338
where:
bonds (distance) C4'-P energy: -31.756
bonds (distance) P-C4' energy: -31.556
flat angles C4'-P-C4' energy: -29.363
flat angles P-C4'-P energy: -19.380
tors. eta vs tors. theta energy: -39.683
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: 5
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -464.870419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.870419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.436048 (E_RNA)
where:
Base-Base interactions energy: -325.332
where: short stacking energy: -125.257
Base-Backbone interact. energy: -0.340
local terms energy: -139.764892
where:
bonds (distance) C4'-P energy: -28.715
bonds (distance) P-C4' energy: -29.727
flat angles C4'-P-C4' energy: -32.119
flat angles P-C4'-P energy: -14.398
tors. eta vs tors. theta energy: -34.806
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: 3
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -437.550742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.550742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.153944 (E_RNA)
where:
Base-Base interactions energy: -305.268
where: short stacking energy: -120.073
Base-Backbone interact. energy: 0.593
local terms energy: -133.479098
where:
bonds (distance) C4'-P energy: -30.415
bonds (distance) P-C4' energy: -17.626
flat angles C4'-P-C4' energy: -32.351
flat angles P-C4'-P energy: -16.538
tors. eta vs tors. theta energy: -36.548
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -426.473919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.473919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.479244 (E_RNA)
where:
Base-Base interactions energy: -289.988
where: short stacking energy: -106.275
Base-Backbone interact. energy: 0.736
local terms energy: -138.226993
where:
bonds (distance) C4'-P energy: -29.691
bonds (distance) P-C4' energy: -26.596
flat angles C4'-P-C4' energy: -30.854
flat angles P-C4'-P energy: -20.616
tors. eta vs tors. theta energy: -30.471
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: 1, replica: 8
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -556.884718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.884718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.908911 (E_RNA)
where:
Base-Base interactions energy: -381.409
where: short stacking energy: -156.737
Base-Backbone interact. energy: -1.107
local terms energy: -175.392216
where:
bonds (distance) C4'-P energy: -32.978
bonds (distance) P-C4' energy: -36.948
flat angles C4'-P-C4' energy: -42.213
flat angles P-C4'-P energy: -25.408
tors. eta vs tors. theta energy: -37.846
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -536.672311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.672311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.110226 (E_RNA)
where:
Base-Base interactions energy: -371.212
where: short stacking energy: -145.214
Base-Backbone interact. energy: -0.403
local terms energy: -165.495261
where:
bonds (distance) C4'-P energy: -31.329
bonds (distance) P-C4' energy: -31.298
flat angles C4'-P-C4' energy: -38.982
flat angles P-C4'-P energy: -19.624
tors. eta vs tors. theta energy: -44.262
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -526.533770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.533770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.768564 (E_RNA)
where:
Base-Base interactions energy: -356.988
where: short stacking energy: -149.354
Base-Backbone interact. energy: -1.552
local terms energy: -168.228741
where:
bonds (distance) C4'-P energy: -35.222
bonds (distance) P-C4' energy: -35.486
flat angles C4'-P-C4' energy: -36.191
flat angles P-C4'-P energy: -18.548
tors. eta vs tors. theta energy: -42.782
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -512.298488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.298488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.345501 (E_RNA)
where:
Base-Base interactions energy: -339.097
where: short stacking energy: -146.443
Base-Backbone interact. energy: -0.407
local terms energy: -172.842191
where:
bonds (distance) C4'-P energy: -35.415
bonds (distance) P-C4' energy: -36.444
flat angles C4'-P-C4' energy: -36.029
flat angles P-C4'-P energy: -25.538
tors. eta vs tors. theta energy: -39.416
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: 5, replica: 9
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -510.097530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.097530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.298067 (E_RNA)
where:
Base-Base interactions energy: -361.664
where: short stacking energy: -134.940
Base-Backbone interact. energy: -0.381
local terms energy: -149.252347
where:
bonds (distance) C4'-P energy: -32.688
bonds (distance) P-C4' energy: -31.600
flat angles C4'-P-C4' energy: -30.264
flat angles P-C4'-P energy: -15.667
tors. eta vs tors. theta energy: -39.034
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: 6, replica: 2
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -488.392668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.392668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.546155 (E_RNA)
where:
Base-Base interactions energy: -329.374
where: short stacking energy: -132.342
Base-Backbone interact. energy: -1.165
local terms energy: -161.006323
where:
bonds (distance) C4'-P energy: -30.864
bonds (distance) P-C4' energy: -33.408
flat angles C4'-P-C4' energy: -34.321
flat angles P-C4'-P energy: -20.727
tors. eta vs tors. theta energy: -41.685
Dist. restrs. and SS energy: 3.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -476.689471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.689471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.312370 (E_RNA)
where:
Base-Base interactions energy: -342.615
where: short stacking energy: -135.658
Base-Backbone interact. energy: -0.168
local terms energy: -134.529109
where:
bonds (distance) C4'-P energy: -17.356
bonds (distance) P-C4' energy: -22.982
flat angles C4'-P-C4' energy: -37.603
flat angles P-C4'-P energy: -21.832
tors. eta vs tors. theta energy: -34.757
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: 8, replica: 5
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -483.112109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.112109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.556340 (E_RNA)
where:
Base-Base interactions energy: -340.135
where: short stacking energy: -143.432
Base-Backbone interact. energy: -1.028
local terms energy: -142.393111
where:
bonds (distance) C4'-P energy: -31.112
bonds (distance) P-C4' energy: -30.700
flat angles C4'-P-C4' energy: -27.721
flat angles P-C4'-P energy: -16.374
tors. eta vs tors. theta energy: -36.486
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: 10
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -447.313132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.313132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.903977 (E_RNA)
where:
Base-Base interactions energy: -311.761
where: short stacking energy: -114.909
Base-Backbone interact. energy: -0.788
local terms energy: -135.355587
where:
bonds (distance) C4'-P energy: -29.396
bonds (distance) P-C4' energy: -32.030
flat angles C4'-P-C4' energy: -31.811
flat angles P-C4'-P energy: -17.577
tors. eta vs tors. theta energy: -24.541
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: 10, replica: 3
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -420.489876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.489876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.193284 (E_RNA)
where:
Base-Base interactions energy: -293.587
where: short stacking energy: -111.676
Base-Backbone interact. energy: -1.010
local terms energy: -127.596426
where:
bonds (distance) C4'-P energy: -26.428
bonds (distance) P-C4' energy: -26.247
flat angles C4'-P-C4' energy: -26.109
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -28.255
Dist. restrs. and SS energy: 1.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -544.987436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.987436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.454312 (E_RNA)
where:
Base-Base interactions energy: -384.037
where: short stacking energy: -153.068
Base-Backbone interact. energy: -0.994
local terms energy: -160.423031
where:
bonds (distance) C4'-P energy: -30.539
bonds (distance) P-C4' energy: -33.706
flat angles C4'-P-C4' energy: -37.673
flat angles P-C4'-P energy: -21.702
tors. eta vs tors. theta energy: -36.803
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: 2, replica: 4
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -543.749200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.749200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.527522 (E_RNA)
where:
Base-Base interactions energy: -368.429
where: short stacking energy: -152.520
Base-Backbone interact. energy: -0.818
local terms energy: -175.279991
where:
bonds (distance) C4'-P energy: -31.776
bonds (distance) P-C4' energy: -34.464
flat angles C4'-P-C4' energy: -36.843
flat angles P-C4'-P energy: -27.617
tors. eta vs tors. theta energy: -44.579
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: 3, replica: 6
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -519.791021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.791021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.929643 (E_RNA)
where:
Base-Base interactions energy: -352.944
where: short stacking energy: -146.049
Base-Backbone interact. energy: -1.055
local terms energy: -165.930210
where:
bonds (distance) C4'-P energy: -32.676
bonds (distance) P-C4' energy: -33.435
flat angles C4'-P-C4' energy: -36.634
flat angles P-C4'-P energy: -21.712
tors. eta vs tors. theta energy: -41.472
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -509.152561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.152561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.158514 (E_RNA)
where:
Base-Base interactions energy: -349.311
where: short stacking energy: -137.105
Base-Backbone interact. energy: 0.422
local terms energy: -161.269619
where:
bonds (distance) C4'-P energy: -34.007
bonds (distance) P-C4' energy: -35.650
flat angles C4'-P-C4' energy: -34.470
flat angles P-C4'-P energy: -19.112
tors. eta vs tors. theta energy: -38.031
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -496.589111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.589111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.228711 (E_RNA)
where:
Base-Base interactions energy: -345.537
where: short stacking energy: -139.548
Base-Backbone interact. energy: -0.962
local terms energy: -150.730119
where:
bonds (distance) C4'-P energy: -27.885
bonds (distance) P-C4' energy: -33.261
flat angles C4'-P-C4' energy: -30.281
flat angles P-C4'-P energy: -22.189
tors. eta vs tors. theta energy: -37.114
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: 6, replica: 2
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -484.718127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.718127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.747899 (E_RNA)
where:
Base-Base interactions energy: -338.986
where: short stacking energy: -138.465
Base-Backbone interact. energy: -1.649
local terms energy: -145.113550
where:
bonds (distance) C4'-P energy: -31.072
bonds (distance) P-C4' energy: -29.627
flat angles C4'-P-C4' energy: -35.212
flat angles P-C4'-P energy: -14.247
tors. eta vs tors. theta energy: -34.956
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: 7, replica: 1
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -469.833769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.833769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.723047 (E_RNA)
where:
Base-Base interactions energy: -340.591
where: short stacking energy: -136.277
Base-Backbone interact. energy: -1.417
local terms energy: -128.714700
where:
bonds (distance) C4'-P energy: -18.315
bonds (distance) P-C4' energy: -27.291
flat angles C4'-P-C4' energy: -29.804
flat angles P-C4'-P energy: -17.318
tors. eta vs tors. theta energy: -35.987
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: 8, replica: 5
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -465.438697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.438697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.429161 (E_RNA)
where:
Base-Base interactions energy: -326.057
where: short stacking energy: -130.766
Base-Backbone interact. energy: -1.252
local terms energy: -139.119673
where:
bonds (distance) C4'-P energy: -29.326
bonds (distance) P-C4' energy: -30.670
flat angles C4'-P-C4' energy: -30.077
flat angles P-C4'-P energy: -13.315
tors. eta vs tors. theta energy: -35.733
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: 9, replica: 10
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -444.730253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.730253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.158541 (E_RNA)
where:
Base-Base interactions energy: -318.897
where: short stacking energy: -119.589
Base-Backbone interact. energy: -1.272
local terms energy: -125.989897
where:
bonds (distance) C4'-P energy: -31.748
bonds (distance) P-C4' energy: -22.125
flat angles C4'-P-C4' energy: -17.536
flat angles P-C4'-P energy: -25.762
tors. eta vs tors. theta energy: -28.818
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -410.720620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.720620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.061121 (E_RNA)
where:
Base-Base interactions energy: -289.994
where: short stacking energy: -108.255
Base-Backbone interact. energy: -0.415
local terms energy: -120.651954
where:
bonds (distance) C4'-P energy: -22.963
bonds (distance) P-C4' energy: -27.423
flat angles C4'-P-C4' energy: -25.379
flat angles P-C4'-P energy: -19.793
tors. eta vs tors. theta energy: -25.095
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: 1, replica: 4
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -556.774164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.774164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.377139 (E_RNA)
where:
Base-Base interactions energy: -382.487
where: short stacking energy: -155.639
Base-Backbone interact. energy: -0.532
local terms energy: -174.358591
where:
bonds (distance) C4'-P energy: -36.447
bonds (distance) P-C4' energy: -32.755
flat angles C4'-P-C4' energy: -35.856
flat angles P-C4'-P energy: -21.203
tors. eta vs tors. theta energy: -48.098
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -548.989340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.989340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.385024 (E_RNA)
where:
Base-Base interactions energy: -389.502
where: short stacking energy: -150.589
Base-Backbone interact. energy: -0.941
local terms energy: -158.942080
where:
bonds (distance) C4'-P energy: -34.676
bonds (distance) P-C4' energy: -32.609
flat angles C4'-P-C4' energy: -34.849
flat angles P-C4'-P energy: -23.261
tors. eta vs tors. theta energy: -33.548
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -534.799700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.799700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.193516 (E_RNA)
where:
Base-Base interactions energy: -361.911
where: short stacking energy: -150.401
Base-Backbone interact. energy: -0.336
local terms energy: -172.946419
where:
bonds (distance) C4'-P energy: -34.197
bonds (distance) P-C4' energy: -34.984
flat angles C4'-P-C4' energy: -36.938
flat angles P-C4'-P energy: -23.373
tors. eta vs tors. theta energy: -43.454
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: 4, replica: 9
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -497.072469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.072469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.533541 (E_RNA)
where:
Base-Base interactions energy: -349.148
where: short stacking energy: -136.316
Base-Backbone interact. energy: 0.770
local terms energy: -149.156148
where:
bonds (distance) C4'-P energy: -35.914
bonds (distance) P-C4' energy: -23.747
flat angles C4'-P-C4' energy: -35.512
flat angles P-C4'-P energy: -20.652
tors. eta vs tors. theta energy: -33.331
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -478.043595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.043595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.395288 (E_RNA)
where:
Base-Base interactions energy: -339.501
where: short stacking energy: -125.705
Base-Backbone interact. energy: 1.090
local terms energy: -139.984556
where:
bonds (distance) C4'-P energy: -28.276
bonds (distance) P-C4' energy: -31.394
flat angles C4'-P-C4' energy: -27.246
flat angles P-C4'-P energy: -19.244
tors. eta vs tors. theta energy: -33.825
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -475.022597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.022597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.416725 (E_RNA)
where:
Base-Base interactions energy: -323.730
where: short stacking energy: -127.242
Base-Backbone interact. energy: 2.238
local terms energy: -153.924839
where:
bonds (distance) C4'-P energy: -34.476
bonds (distance) P-C4' energy: -38.330
flat angles C4'-P-C4' energy: -33.694
flat angles P-C4'-P energy: -10.274
tors. eta vs tors. theta energy: -37.151
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -488.141985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.141985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.523987 (E_RNA)
where:
Base-Base interactions energy: -337.655
where: short stacking energy: -135.149
Base-Backbone interact. energy: -0.975
local terms energy: -149.893991
where:
bonds (distance) C4'-P energy: -21.739
bonds (distance) P-C4' energy: -31.845
flat angles C4'-P-C4' energy: -33.514
flat angles P-C4'-P energy: -25.185
tors. eta vs tors. theta energy: -37.611
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: 8, replica: 5
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -454.820419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.820419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.112022 (E_RNA)
where:
Base-Base interactions energy: -308.926
where: short stacking energy: -122.101
Base-Backbone interact. energy: -1.127
local terms energy: -145.059560
where:
bonds (distance) C4'-P energy: -27.922
bonds (distance) P-C4' energy: -24.445
flat angles C4'-P-C4' energy: -30.987
flat angles P-C4'-P energy: -26.620
tors. eta vs tors. theta energy: -35.086
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: 10
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -453.732613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.732613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.768235 (E_RNA)
where:
Base-Base interactions energy: -317.013
where: short stacking energy: -119.058
Base-Backbone interact. energy: 2.888
local terms energy: -140.643388
where:
bonds (distance) C4'-P energy: -28.632
bonds (distance) P-C4' energy: -30.304
flat angles C4'-P-C4' energy: -32.737
flat angles P-C4'-P energy: -21.187
tors. eta vs tors. theta energy: -27.784
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -440.845912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.845912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.579968 (E_RNA)
where:
Base-Base interactions energy: -314.331
where: short stacking energy: -117.697
Base-Backbone interact. energy: 0.298
local terms energy: -127.547103
where:
bonds (distance) C4'-P energy: -25.673
bonds (distance) P-C4' energy: -22.556
flat angles C4'-P-C4' energy: -27.284
flat angles P-C4'-P energy: -22.013
tors. eta vs tors. theta energy: -30.021
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -555.273830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.273830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.536232 (E_RNA)
where:
Base-Base interactions energy: -387.968
where: short stacking energy: -154.076
Base-Backbone interact. energy: -1.561
local terms energy: -166.006718
where:
bonds (distance) C4'-P energy: -38.082
bonds (distance) P-C4' energy: -29.438
flat angles C4'-P-C4' energy: -36.094
flat angles P-C4'-P energy: -13.360
tors. eta vs tors. theta energy: -49.032
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -540.376990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.376990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.474247 (E_RNA)
where:
Base-Base interactions energy: -368.160
where: short stacking energy: -150.786
Base-Backbone interact. energy: -0.492
local terms energy: -171.821481
where:
bonds (distance) C4'-P energy: -27.912
bonds (distance) P-C4' energy: -36.844
flat angles C4'-P-C4' energy: -34.632
flat angles P-C4'-P energy: -23.045
tors. eta vs tors. theta energy: -49.388
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -510.591513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.591513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.584390 (E_RNA)
where:
Base-Base interactions energy: -359.603
where: short stacking energy: -141.781
Base-Backbone interact. energy: -0.297
local terms energy: -151.685150
where:
bonds (distance) C4'-P energy: -31.036
bonds (distance) P-C4' energy: -24.855
flat angles C4'-P-C4' energy: -36.138
flat angles P-C4'-P energy: -21.336
tors. eta vs tors. theta energy: -38.320
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -497.041297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.041297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.367978 (E_RNA)
where:
Base-Base interactions energy: -348.844
where: short stacking energy: -138.660
Base-Backbone interact. energy: -0.947
local terms energy: -147.577341
where:
bonds (distance) C4'-P energy: -26.451
bonds (distance) P-C4' energy: -35.767
flat angles C4'-P-C4' energy: -28.286
flat angles P-C4'-P energy: -17.181
tors. eta vs tors. theta energy: -39.892
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: 9
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -499.179853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.179853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.678525 (E_RNA)
where:
Base-Base interactions energy: -351.341
where: short stacking energy: -134.532
Base-Backbone interact. energy: -0.551
local terms energy: -147.786947
where:
bonds (distance) C4'-P energy: -21.789
bonds (distance) P-C4' energy: -31.601
flat angles C4'-P-C4' energy: -37.063
flat angles P-C4'-P energy: -24.292
tors. eta vs tors. theta energy: -33.042
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: 6, replica: 7
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -465.818554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.818554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.820686 (E_RNA)
where:
Base-Base interactions energy: -324.560
where: short stacking energy: -128.757
Base-Backbone interact. energy: 0.760
local terms energy: -143.020795
where:
bonds (distance) C4'-P energy: -25.718
bonds (distance) P-C4' energy: -26.299
flat angles C4'-P-C4' energy: -34.694
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -34.191
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -483.961108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.961108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.497671 (E_RNA)
where:
Base-Base interactions energy: -333.108
where: short stacking energy: -129.437
Base-Backbone interact. energy: -1.048
local terms energy: -150.341848
where:
bonds (distance) C4'-P energy: -29.883
bonds (distance) P-C4' energy: -27.192
flat angles C4'-P-C4' energy: -34.866
flat angles P-C4'-P energy: -22.824
tors. eta vs tors. theta energy: -35.576
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: 10
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -449.628949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.628949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.021904 (E_RNA)
where:
Base-Base interactions energy: -309.959
where: short stacking energy: -132.814
Base-Backbone interact. energy: 0.006
local terms energy: -141.068824
where:
bonds (distance) C4'-P energy: -30.827
bonds (distance) P-C4' energy: -32.001
flat angles C4'-P-C4' energy: -26.645
flat angles P-C4'-P energy: -18.972
tors. eta vs tors. theta energy: -32.623
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: 9, replica: 5
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -472.264307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.264307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.042985 (E_RNA)
where:
Base-Base interactions energy: -336.421
where: short stacking energy: -119.015
Base-Backbone interact. energy: -0.400
local terms energy: -136.221803
where:
bonds (distance) C4'-P energy: -27.068
bonds (distance) P-C4' energy: -31.021
flat angles C4'-P-C4' energy: -31.406
flat angles P-C4'-P energy: -16.566
tors. eta vs tors. theta energy: -30.161
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: 10, replica: 3
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -450.254063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.254063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.945867 (E_RNA)
where:
Base-Base interactions energy: -310.741
where: short stacking energy: -125.578
Base-Backbone interact. energy: 0.168
local terms energy: -140.373050
where:
bonds (distance) C4'-P energy: -24.552
bonds (distance) P-C4' energy: -27.346
flat angles C4'-P-C4' energy: -29.023
flat angles P-C4'-P energy: -23.247
tors. eta vs tors. theta energy: -36.205
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: 1, replica: 8
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -557.252990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.252990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.841662 (E_RNA)
where:
Base-Base interactions energy: -382.753
where: short stacking energy: -158.291
Base-Backbone interact. energy: 0.604
local terms energy: -175.692794
where:
bonds (distance) C4'-P energy: -35.026
bonds (distance) P-C4' energy: -31.985
flat angles C4'-P-C4' energy: -39.354
flat angles P-C4'-P energy: -24.713
tors. eta vs tors. theta energy: -44.615
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: 4
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -532.225768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.225768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.652017 (E_RNA)
where:
Base-Base interactions energy: -365.292
where: short stacking energy: -154.328
Base-Backbone interact. energy: -0.862
local terms energy: -166.498366
where:
bonds (distance) C4'-P energy: -33.317
bonds (distance) P-C4' energy: -36.056
flat angles C4'-P-C4' energy: -35.033
flat angles P-C4'-P energy: -16.691
tors. eta vs tors. theta energy: -45.401
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: 2
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -529.993606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.993606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.251462 (E_RNA)
where:
Base-Base interactions energy: -353.615
where: short stacking energy: -137.698
Base-Backbone interact. energy: -0.753
local terms energy: -175.883779
where:
bonds (distance) C4'-P energy: -34.020
bonds (distance) P-C4' energy: -38.019
flat angles C4'-P-C4' energy: -38.045
flat angles P-C4'-P energy: -24.326
tors. eta vs tors. theta energy: -41.474
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: 4, replica: 6
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -507.135795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.135795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.315973 (E_RNA)
where:
Base-Base interactions energy: -341.508
where: short stacking energy: -148.322
Base-Backbone interact. energy: -1.443
local terms energy: -164.364658
where:
bonds (distance) C4'-P energy: -36.078
bonds (distance) P-C4' energy: -31.156
flat angles C4'-P-C4' energy: -35.855
flat angles P-C4'-P energy: -22.375
tors. eta vs tors. theta energy: -38.901
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: 7
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -473.230213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.230213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.670684 (E_RNA)
where:
Base-Base interactions energy: -338.494
where: short stacking energy: -126.833
Base-Backbone interact. energy: -1.088
local terms energy: -134.089152
where:
bonds (distance) C4'-P energy: -31.176
bonds (distance) P-C4' energy: -26.397
flat angles C4'-P-C4' energy: -27.782
flat angles P-C4'-P energy: -13.809
tors. eta vs tors. theta energy: -34.926
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: 9
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -498.711331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.711331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.203816 (E_RNA)
where:
Base-Base interactions energy: -359.948
where: short stacking energy: -147.016
Base-Backbone interact. energy: -0.378
local terms energy: -138.878524
where:
bonds (distance) C4'-P energy: -31.693
bonds (distance) P-C4' energy: -27.378
flat angles C4'-P-C4' energy: -32.864
flat angles P-C4'-P energy: -10.532
tors. eta vs tors. theta energy: -36.411
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: 7, replica: 10
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -478.689555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.689555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.258509 (E_RNA)
where:
Base-Base interactions energy: -332.785
where: short stacking energy: -135.057
Base-Backbone interact. energy: -0.944
local terms energy: -145.530004
where:
bonds (distance) C4'-P energy: -28.083
bonds (distance) P-C4' energy: -26.831
flat angles C4'-P-C4' energy: -32.847
flat angles P-C4'-P energy: -20.306
tors. eta vs tors. theta energy: -37.462
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -461.337761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.337761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.206974 (E_RNA)
where:
Base-Base interactions energy: -328.758
where: short stacking energy: -132.551
Base-Backbone interact. energy: -0.339
local terms energy: -134.109284
where:
bonds (distance) C4'-P energy: -26.175
bonds (distance) P-C4' energy: -30.389
flat angles C4'-P-C4' energy: -24.738
flat angles P-C4'-P energy: -18.812
tors. eta vs tors. theta energy: -33.995
Dist. restrs. and SS energy: 1.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -457.349273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.349273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.214616 (E_RNA)
where:
Base-Base interactions energy: -315.432
where: short stacking energy: -112.883
Base-Backbone interact. energy: 2.933
local terms energy: -145.715490
where:
bonds (distance) C4'-P energy: -31.232
bonds (distance) P-C4' energy: -29.946
flat angles C4'-P-C4' energy: -33.461
flat angles P-C4'-P energy: -17.115
tors. eta vs tors. theta energy: -33.961
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: 10, replica: 3
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -441.078476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.078476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.829974 (E_RNA)
where:
Base-Base interactions energy: -295.123
where: short stacking energy: -126.812
Base-Backbone interact. energy: 1.460
local terms energy: -148.166769
where:
bonds (distance) C4'-P energy: -26.288
bonds (distance) P-C4' energy: -28.481
flat angles C4'-P-C4' energy: -38.061
flat angles P-C4'-P energy: -22.484
tors. eta vs tors. theta energy: -32.853
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: 1, replica: 8
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -547.690713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.690713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.047537 (E_RNA)
where:
Base-Base interactions energy: -378.768
where: short stacking energy: -150.256
Base-Backbone interact. energy: 0.070
local terms energy: -169.350331
where:
bonds (distance) C4'-P energy: -30.796
bonds (distance) P-C4' energy: -33.375
flat angles C4'-P-C4' energy: -30.411
flat angles P-C4'-P energy: -29.521
tors. eta vs tors. theta energy: -45.247
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -533.164309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.164309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.228270 (E_RNA)
where:
Base-Base interactions energy: -379.664
where: short stacking energy: -140.259
Base-Backbone interact. energy: -0.160
local terms energy: -153.403903
where:
bonds (distance) C4'-P energy: -32.224
bonds (distance) P-C4' energy: -27.654
flat angles C4'-P-C4' energy: -31.920
flat angles P-C4'-P energy: -22.878
tors. eta vs tors. theta energy: -38.728
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: 3, replica: 4
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -521.427020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.427020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.662365 (E_RNA)
where:
Base-Base interactions energy: -349.847
where: short stacking energy: -144.717
Base-Backbone interact. energy: -1.846
local terms energy: -169.969653
where:
bonds (distance) C4'-P energy: -31.466
bonds (distance) P-C4' energy: -32.519
flat angles C4'-P-C4' energy: -37.322
flat angles P-C4'-P energy: -23.545
tors. eta vs tors. theta energy: -45.118
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -498.330827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.330827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.603343 (E_RNA)
where:
Base-Base interactions energy: -346.301
where: short stacking energy: -142.973
Base-Backbone interact. energy: -0.050
local terms energy: -152.253007
where:
bonds (distance) C4'-P energy: -31.248
bonds (distance) P-C4' energy: -30.336
flat angles C4'-P-C4' energy: -37.093
flat angles P-C4'-P energy: -20.331
tors. eta vs tors. theta energy: -33.245
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: 6
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -514.177784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.177784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.468345 (E_RNA)
where:
Base-Base interactions energy: -363.744
where: short stacking energy: -146.472
Base-Backbone interact. energy: -0.622
local terms energy: -150.101954
where:
bonds (distance) C4'-P energy: -33.267
bonds (distance) P-C4' energy: -34.322
flat angles C4'-P-C4' energy: -24.400
flat angles P-C4'-P energy: -19.327
tors. eta vs tors. theta energy: -38.786
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: 6, replica: 10
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -483.271601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.271601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.587455 (E_RNA)
where:
Base-Base interactions energy: -337.335
where: short stacking energy: -140.240
Base-Backbone interact. energy: -1.599
local terms energy: -144.653303
where:
bonds (distance) C4'-P energy: -25.683
bonds (distance) P-C4' energy: -28.548
flat angles C4'-P-C4' energy: -28.677
flat angles P-C4'-P energy: -22.010
tors. eta vs tors. theta energy: -39.735
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: 9
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -472.085195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.085195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.395568 (E_RNA)
where:
Base-Base interactions energy: -333.767
where: short stacking energy: -133.264
Base-Backbone interact. energy: -1.026
local terms energy: -137.602240
where:
bonds (distance) C4'-P energy: -29.030
bonds (distance) P-C4' energy: -30.502
flat angles C4'-P-C4' energy: -31.660
flat angles P-C4'-P energy: -15.203
tors. eta vs tors. theta energy: -31.209
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: 5
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -441.478561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.478561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.595049 (E_RNA)
where:
Base-Base interactions energy: -296.087
where: short stacking energy: -116.639
Base-Backbone interact. energy: -1.671
local terms energy: -144.837367
where:
bonds (distance) C4'-P energy: -31.436
bonds (distance) P-C4' energy: -29.432
flat angles C4'-P-C4' energy: -30.879
flat angles P-C4'-P energy: -19.262
tors. eta vs tors. theta energy: -33.828
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: 9, replica: 1
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -443.902128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.902128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.505078 (E_RNA)
where:
Base-Base interactions energy: -311.540
where: short stacking energy: -110.104
Base-Backbone interact. energy: -0.980
local terms energy: -131.985310
where:
bonds (distance) C4'-P energy: -23.840
bonds (distance) P-C4' energy: -30.824
flat angles C4'-P-C4' energy: -32.442
flat angles P-C4'-P energy: -11.728
tors. eta vs tors. theta energy: -33.151
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -442.761424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.761424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.641738 (E_RNA)
where:
Base-Base interactions energy: -311.039
where: short stacking energy: -121.394
Base-Backbone interact. energy: -0.553
local terms energy: -132.049278
where:
bonds (distance) C4'-P energy: -22.080
bonds (distance) P-C4' energy: -25.554
flat angles C4'-P-C4' energy: -34.089
flat angles P-C4'-P energy: -16.493
tors. eta vs tors. theta energy: -33.833
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: 1, replica: 8
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -550.130859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.130859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.579364 (E_RNA)
where:
Base-Base interactions energy: -378.474
where: short stacking energy: -161.979
Base-Backbone interact. energy: -0.745
local terms energy: -171.360627
where:
bonds (distance) C4'-P energy: -32.529
bonds (distance) P-C4' energy: -29.975
flat angles C4'-P-C4' energy: -40.168
flat angles P-C4'-P energy: -23.317
tors. eta vs tors. theta energy: -45.371
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: 2
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -538.949296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.949296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.730449 (E_RNA)
where:
Base-Base interactions energy: -376.253
where: short stacking energy: -143.824
Base-Backbone interact. energy: -0.521
local terms energy: -162.956925
where:
bonds (distance) C4'-P energy: -29.633
bonds (distance) P-C4' energy: -32.464
flat angles C4'-P-C4' energy: -39.002
flat angles P-C4'-P energy: -19.729
tors. eta vs tors. theta energy: -42.129
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: 7
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -508.178181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.178181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.576201 (E_RNA)
where:
Base-Base interactions energy: -343.625
where: short stacking energy: -148.093
Base-Backbone interact. energy: -1.639
local terms energy: -163.311742
where:
bonds (distance) C4'-P energy: -31.555
bonds (distance) P-C4' energy: -35.958
flat angles C4'-P-C4' energy: -29.424
flat angles P-C4'-P energy: -24.851
tors. eta vs tors. theta energy: -41.523
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -520.688861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.688861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.187165 (E_RNA)
where:
Base-Base interactions energy: -362.275
where: short stacking energy: -156.570
Base-Backbone interact. energy: -1.545
local terms energy: -157.367414
where:
bonds (distance) C4'-P energy: -29.869
bonds (distance) P-C4' energy: -31.329
flat angles C4'-P-C4' energy: -35.400
flat angles P-C4'-P energy: -17.293
tors. eta vs tors. theta energy: -43.477
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -492.602271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.602271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.613994 (E_RNA)
where:
Base-Base interactions energy: -331.294
where: short stacking energy: -125.999
Base-Backbone interact. energy: -1.814
local terms energy: -160.506174
where:
bonds (distance) C4'-P energy: -29.657
bonds (distance) P-C4' energy: -29.688
flat angles C4'-P-C4' energy: -37.563
flat angles P-C4'-P energy: -21.921
tors. eta vs tors. theta energy: -41.677
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: 6, replica: 10
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -478.081318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.081318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.324889 (E_RNA)
where:
Base-Base interactions energy: -338.093
where: short stacking energy: -143.860
Base-Backbone interact. energy: -0.530
local terms energy: -139.701911
where:
bonds (distance) C4'-P energy: -26.564
bonds (distance) P-C4' energy: -27.130
flat angles C4'-P-C4' energy: -33.738
flat angles P-C4'-P energy: -15.389
tors. eta vs tors. theta energy: -36.882
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: 7, replica: 9
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -481.125325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.125325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.755418 (E_RNA)
where:
Base-Base interactions energy: -337.452
where: short stacking energy: -135.653
Base-Backbone interact. energy: -0.670
local terms energy: -143.633129
where:
bonds (distance) C4'-P energy: -19.844
bonds (distance) P-C4' energy: -27.023
flat angles C4'-P-C4' energy: -33.347
flat angles P-C4'-P energy: -24.019
tors. eta vs tors. theta energy: -39.399
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: 5
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -475.214734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.214734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.451560 (E_RNA)
where:
Base-Base interactions energy: -326.731
where: short stacking energy: -135.054
Base-Backbone interact. energy: -0.681
local terms energy: -148.039508
where:
bonds (distance) C4'-P energy: -24.354
bonds (distance) P-C4' energy: -33.113
flat angles C4'-P-C4' energy: -38.533
flat angles P-C4'-P energy: -12.859
tors. eta vs tors. theta energy: -39.181
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: 3
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -435.801412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.801412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.183608 (E_RNA)
where:
Base-Base interactions energy: -303.138
where: short stacking energy: -118.487
Base-Backbone interact. energy: 1.215
local terms energy: -134.260078
where:
bonds (distance) C4'-P energy: -26.593
bonds (distance) P-C4' energy: -33.641
flat angles C4'-P-C4' energy: -25.999
flat angles P-C4'-P energy: -15.931
tors. eta vs tors. theta energy: -32.097
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -422.868112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.868112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.107083 (E_RNA)
where:
Base-Base interactions energy: -290.290
where: short stacking energy: -105.088
Base-Backbone interact. energy: -0.866
local terms energy: -131.950848
where:
bonds (distance) C4'-P energy: -27.823
bonds (distance) P-C4' energy: -30.816
flat angles C4'-P-C4' energy: -27.545
flat angles P-C4'-P energy: -18.775
tors. eta vs tors. theta energy: -26.992
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: 1, replica: 8
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -547.080100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.080100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.003383 (E_RNA)
where:
Base-Base interactions energy: -378.289
where: short stacking energy: -149.789
Base-Backbone interact. energy: -1.639
local terms energy: -168.074697
where:
bonds (distance) C4'-P energy: -31.081
bonds (distance) P-C4' energy: -27.919
flat angles C4'-P-C4' energy: -34.956
flat angles P-C4'-P energy: -28.486
tors. eta vs tors. theta energy: -45.633
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: 2, replica: 7
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -520.057721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.057721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.348302 (E_RNA)
where:
Base-Base interactions energy: -352.239
where: short stacking energy: -134.938
Base-Backbone interact. energy: 0.217
local terms energy: -168.326549
where:
bonds (distance) C4'-P energy: -28.374
bonds (distance) P-C4' energy: -36.336
flat angles C4'-P-C4' energy: -41.388
flat angles P-C4'-P energy: -23.221
tors. eta vs tors. theta energy: -39.008
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -523.826986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.826986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.472261 (E_RNA)
where:
Base-Base interactions energy: -369.536
where: short stacking energy: -141.792
Base-Backbone interact. energy: -1.080
local terms energy: -153.856263
where:
bonds (distance) C4'-P energy: -33.046
bonds (distance) P-C4' energy: -31.887
flat angles C4'-P-C4' energy: -28.001
flat angles P-C4'-P energy: -25.308
tors. eta vs tors. theta energy: -35.614
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: 449
Temperature: 1.050000
Total energy: -506.847695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.847695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.479956 (E_RNA)
where:
Base-Base interactions energy: -355.315
where: short stacking energy: -143.764
Base-Backbone interact. energy: -0.852
local terms energy: -151.313568
where:
bonds (distance) C4'-P energy: -24.570
bonds (distance) P-C4' energy: -30.974
flat angles C4'-P-C4' energy: -38.442
flat angles P-C4'-P energy: -17.651
tors. eta vs tors. theta energy: -39.676
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -501.524176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.524176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.308107 (E_RNA)
where:
Base-Base interactions energy: -355.563
where: short stacking energy: -136.011
Base-Backbone interact. energy: -0.880
local terms energy: -146.864499
where:
bonds (distance) C4'-P energy: -29.647
bonds (distance) P-C4' energy: -20.600
flat angles C4'-P-C4' energy: -30.097
flat angles P-C4'-P energy: -21.841
tors. eta vs tors. theta energy: -44.679
Dist. restrs. and SS energy: 1.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -494.858646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.858646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.420421 (E_RNA)
where:
Base-Base interactions energy: -344.497
where: short stacking energy: -140.029
Base-Backbone interact. energy: 3.163
local terms energy: -154.086212
where:
bonds (distance) C4'-P energy: -26.862
bonds (distance) P-C4' energy: -29.379
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -24.321
tors. eta vs tors. theta energy: -42.722
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: 449
Temperature: 1.200000
Total energy: -462.830642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.830642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.973325 (E_RNA)
where:
Base-Base interactions energy: -317.597
where: short stacking energy: -132.106
Base-Backbone interact. energy: -0.924
local terms energy: -145.452588
where:
bonds (distance) C4'-P energy: -29.600
bonds (distance) P-C4' energy: -27.983
flat angles C4'-P-C4' energy: -31.399
flat angles P-C4'-P energy: -20.425
tors. eta vs tors. theta energy: -36.046
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -472.309292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.309292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.795939 (E_RNA)
where:
Base-Base interactions energy: -311.754
where: short stacking energy: -121.770
Base-Backbone interact. energy: -0.428
local terms energy: -160.613982
where:
bonds (distance) C4'-P energy: -33.101
bonds (distance) P-C4' energy: -38.209
flat angles C4'-P-C4' energy: -35.225
flat angles P-C4'-P energy: -21.472
tors. eta vs tors. theta energy: -32.607
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: 3
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -445.698040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.698040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.245354 (E_RNA)
where:
Base-Base interactions energy: -313.245
where: short stacking energy: -132.029
Base-Backbone interact. energy: -0.719
local terms energy: -133.281011
where:
bonds (distance) C4'-P energy: -26.095
bonds (distance) P-C4' energy: -30.587
flat angles C4'-P-C4' energy: -32.811
flat angles P-C4'-P energy: -12.106
tors. eta vs tors. theta energy: -31.682
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: 10, replica: 1
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -444.514720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.514720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.975633 (E_RNA)
where:
Base-Base interactions energy: -304.419
where: short stacking energy: -109.735
Base-Backbone interact. energy: 2.741
local terms energy: -143.297908
where:
bonds (distance) C4'-P energy: -29.287
bonds (distance) P-C4' energy: -31.867
flat angles C4'-P-C4' energy: -31.057
flat angles P-C4'-P energy: -15.802
tors. eta vs tors. theta energy: -35.285
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -528.391013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.391013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.889275 (E_RNA)
where:
Base-Base interactions energy: -367.661
where: short stacking energy: -149.555
Base-Backbone interact. energy: -1.165
local terms energy: -160.063134
where:
bonds (distance) C4'-P energy: -30.165
bonds (distance) P-C4' energy: -28.836
flat angles C4'-P-C4' energy: -32.968
flat angles P-C4'-P energy: -26.840
tors. eta vs tors. theta energy: -41.253
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: 8
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -529.662723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.662723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.013901 (E_RNA)
where:
Base-Base interactions energy: -365.050
where: short stacking energy: -153.277
Base-Backbone interact. energy: -0.995
local terms energy: -163.969532
where:
bonds (distance) C4'-P energy: -29.636
bonds (distance) P-C4' energy: -30.299
flat angles C4'-P-C4' energy: -37.179
flat angles P-C4'-P energy: -22.908
tors. eta vs tors. theta energy: -43.948
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: 3, replica: 2
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -519.473464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.473464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.741207 (E_RNA)
where:
Base-Base interactions energy: -362.212
where: short stacking energy: -142.439
Base-Backbone interact. energy: -1.091
local terms energy: -156.439142
where:
bonds (distance) C4'-P energy: -29.337
bonds (distance) P-C4' energy: -32.492
flat angles C4'-P-C4' energy: -33.440
flat angles P-C4'-P energy: -25.428
tors. eta vs tors. theta energy: -35.742
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -528.112499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.112499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.269631 (E_RNA)
where:
Base-Base interactions energy: -383.240
where: short stacking energy: -151.083
Base-Backbone interact. energy: -0.477
local terms energy: -144.552819
where:
bonds (distance) C4'-P energy: -28.607
bonds (distance) P-C4' energy: -22.158
flat angles C4'-P-C4' energy: -35.433
flat angles P-C4'-P energy: -19.853
tors. eta vs tors. theta energy: -38.502
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: 5, replica: 9
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -500.878328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.878328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.010534 (E_RNA)
where:
Base-Base interactions energy: -348.852
where: short stacking energy: -143.998
Base-Backbone interact. energy: 0.042
local terms energy: -152.201118
where:
bonds (distance) C4'-P energy: -32.732
bonds (distance) P-C4' energy: -31.520
flat angles C4'-P-C4' energy: -28.230
flat angles P-C4'-P energy: -17.130
tors. eta vs tors. theta energy: -42.589
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: 6, replica: 4
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -494.181107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.181107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.285726 (E_RNA)
where:
Base-Base interactions energy: -342.614
where: short stacking energy: -144.660
Base-Backbone interact. energy: -1.023
local terms energy: -151.648270
where:
bonds (distance) C4'-P energy: -26.645
bonds (distance) P-C4' energy: -30.678
flat angles C4'-P-C4' energy: -34.032
flat angles P-C4'-P energy: -16.881
tors. eta vs tors. theta energy: -43.413
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -478.906509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.906509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.940045 (E_RNA)
where:
Base-Base interactions energy: -336.686
where: short stacking energy: -113.886
Base-Backbone interact. energy: -0.472
local terms energy: -142.782028
where:
bonds (distance) C4'-P energy: -31.254
bonds (distance) P-C4' energy: -18.867
flat angles C4'-P-C4' energy: -33.215
flat angles P-C4'-P energy: -21.747
tors. eta vs tors. theta energy: -37.699
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: 8, replica: 10
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -471.465174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.465174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.533431 (E_RNA)
where:
Base-Base interactions energy: -331.601
where: short stacking energy: -121.986
Base-Backbone interact. energy: -0.504
local terms energy: -139.428618
where:
bonds (distance) C4'-P energy: -24.886
bonds (distance) P-C4' energy: -33.686
flat angles C4'-P-C4' energy: -33.902
flat angles P-C4'-P energy: -15.140
tors. eta vs tors. theta energy: -31.814
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: 9, replica: 3
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -449.773999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.773999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.752892 (E_RNA)
where:
Base-Base interactions energy: -311.155
where: short stacking energy: -110.831
Base-Backbone interact. energy: 0.586
local terms energy: -140.183816
where:
bonds (distance) C4'-P energy: -26.870
bonds (distance) P-C4' energy: -25.469
flat angles C4'-P-C4' energy: -29.215
flat angles P-C4'-P energy: -25.822
tors. eta vs tors. theta energy: -32.808
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -433.422026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.422026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.170904 (E_RNA)
where:
Base-Base interactions energy: -308.610
where: short stacking energy: -120.987
Base-Backbone interact. energy: -0.574
local terms energy: -124.986194
where:
bonds (distance) C4'-P energy: -25.003
bonds (distance) P-C4' energy: -31.288
flat angles C4'-P-C4' energy: -25.223
flat angles P-C4'-P energy: -11.224
tors. eta vs tors. theta energy: -32.248
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: 1, replica: 7
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -533.968649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.968649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.629079 (E_RNA)
where:
Base-Base interactions energy: -361.526
where: short stacking energy: -148.889
Base-Backbone interact. energy: 0.638
local terms energy: -173.740955
where:
bonds (distance) C4'-P energy: -39.394
bonds (distance) P-C4' energy: -31.610
flat angles C4'-P-C4' energy: -36.070
flat angles P-C4'-P energy: -25.067
tors. eta vs tors. theta energy: -41.600
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: 451
Temperature: 0.950000
Total energy: -547.132343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.132343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.706973 (E_RNA)
where:
Base-Base interactions energy: -384.170
where: short stacking energy: -153.091
Base-Backbone interact. energy: -0.283
local terms energy: -163.254526
where:
bonds (distance) C4'-P energy: -35.021
bonds (distance) P-C4' energy: -28.059
flat angles C4'-P-C4' energy: -37.490
flat angles P-C4'-P energy: -21.995
tors. eta vs tors. theta energy: -40.689
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: 2
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -532.249706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.249706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.532192 (E_RNA)
where:
Base-Base interactions energy: -374.171
where: short stacking energy: -148.164
Base-Backbone interact. energy: -0.673
local terms energy: -157.688359
where:
bonds (distance) C4'-P energy: -35.137
bonds (distance) P-C4' energy: -32.480
flat angles C4'-P-C4' energy: -33.906
flat angles P-C4'-P energy: -16.742
tors. eta vs tors. theta energy: -39.424
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: 9
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -505.627379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.627379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.145610 (E_RNA)
where:
Base-Base interactions energy: -344.569
where: short stacking energy: -137.090
Base-Backbone interact. energy: 0.070
local terms energy: -161.647095
where:
bonds (distance) C4'-P energy: -32.740
bonds (distance) P-C4' energy: -21.848
flat angles C4'-P-C4' energy: -35.575
flat angles P-C4'-P energy: -30.259
tors. eta vs tors. theta energy: -41.226
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: 6
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -521.143684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.143684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.646946 (E_RNA)
where:
Base-Base interactions energy: -371.053
where: short stacking energy: -151.250
Base-Backbone interact. energy: -0.193
local terms energy: -150.400125
where:
bonds (distance) C4'-P energy: -22.117
bonds (distance) P-C4' energy: -33.621
flat angles C4'-P-C4' energy: -33.977
flat angles P-C4'-P energy: -21.214
tors. eta vs tors. theta energy: -39.471
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: 5
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -499.296744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.296744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.380681 (E_RNA)
where:
Base-Base interactions energy: -354.265
where: short stacking energy: -130.320
Base-Backbone interact. energy: -0.316
local terms energy: -145.799566
where:
bonds (distance) C4'-P energy: -29.165
bonds (distance) P-C4' energy: -32.695
flat angles C4'-P-C4' energy: -30.032
flat angles P-C4'-P energy: -16.729
tors. eta vs tors. theta energy: -37.180
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: 4
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -474.384666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.384666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.917428 (E_RNA)
where:
Base-Base interactions energy: -326.699
where: short stacking energy: -122.653
Base-Backbone interact. energy: -1.449
local terms energy: -146.769131
where:
bonds (distance) C4'-P energy: -28.465
bonds (distance) P-C4' energy: -25.738
flat angles C4'-P-C4' energy: -31.617
flat angles P-C4'-P energy: -21.888
tors. eta vs tors. theta energy: -39.061
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -469.412316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.412316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.063866 (E_RNA)
where:
Base-Base interactions energy: -319.814
where: short stacking energy: -124.661
Base-Backbone interact. energy: -0.833
local terms energy: -149.416978
where:
bonds (distance) C4'-P energy: -29.326
bonds (distance) P-C4' energy: -34.054
flat angles C4'-P-C4' energy: -35.693
flat angles P-C4'-P energy: -9.865
tors. eta vs tors. theta energy: -40.479
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: 3
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -444.901230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.901230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.554806 (E_RNA)
where:
Base-Base interactions energy: -319.680
where: short stacking energy: -126.557
Base-Backbone interact. energy: -0.673
local terms energy: -125.202197
where:
bonds (distance) C4'-P energy: -28.875
bonds (distance) P-C4' energy: -27.359
flat angles C4'-P-C4' energy: -24.082
flat angles P-C4'-P energy: -8.634
tors. eta vs tors. theta energy: -36.252
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: 10, replica: 1
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -422.500598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.500598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.360012 (E_RNA)
where:
Base-Base interactions energy: -300.794
where: short stacking energy: -109.815
Base-Backbone interact. energy: 0.059
local terms energy: -123.624525
where:
bonds (distance) C4'-P energy: -28.281
bonds (distance) P-C4' energy: -23.941
flat angles C4'-P-C4' energy: -34.599
flat angles P-C4'-P energy: -11.455
tors. eta vs tors. theta energy: -25.348
Dist. restrs. and SS energy: 1.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -558.922162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.922162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.211753 (E_RNA)
where:
Base-Base interactions energy: -385.680
where: short stacking energy: -164.270
Base-Backbone interact. energy: -0.561
local terms energy: -172.970723
where:
bonds (distance) C4'-P energy: -36.851
bonds (distance) P-C4' energy: -29.634
flat angles C4'-P-C4' energy: -36.071
flat angles P-C4'-P energy: -27.012
tors. eta vs tors. theta energy: -43.403
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: 7
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -539.511267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.511267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.203481 (E_RNA)
where:
Base-Base interactions energy: -369.680
where: short stacking energy: -149.048
Base-Backbone interact. energy: -1.107
local terms energy: -169.416310
where:
bonds (distance) C4'-P energy: -32.908
bonds (distance) P-C4' energy: -35.625
flat angles C4'-P-C4' energy: -35.407
flat angles P-C4'-P energy: -23.014
tors. eta vs tors. theta energy: -42.462
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -526.236549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.236549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.402286 (E_RNA)
where:
Base-Base interactions energy: -363.850
where: short stacking energy: -143.655
Base-Backbone interact. energy: 2.604
local terms energy: -165.156729
where:
bonds (distance) C4'-P energy: -30.248
bonds (distance) P-C4' energy: -34.137
flat angles C4'-P-C4' energy: -36.249
flat angles P-C4'-P energy: -26.938
tors. eta vs tors. theta energy: -37.585
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -494.982531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.982531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.389506 (E_RNA)
where:
Base-Base interactions energy: -329.490
where: short stacking energy: -138.412
Base-Backbone interact. energy: 1.496
local terms energy: -167.394899
where:
bonds (distance) C4'-P energy: -34.779
bonds (distance) P-C4' energy: -32.505
flat angles C4'-P-C4' energy: -35.896
flat angles P-C4'-P energy: -28.089
tors. eta vs tors. theta energy: -36.126
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -489.644861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.644861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.739306 (E_RNA)
where:
Base-Base interactions energy: -333.142
where: short stacking energy: -136.658
Base-Backbone interact. energy: -0.398
local terms energy: -156.199932
where:
bonds (distance) C4'-P energy: -32.218
bonds (distance) P-C4' energy: -29.083
flat angles C4'-P-C4' energy: -35.919
flat angles P-C4'-P energy: -19.562
tors. eta vs tors. theta energy: -39.417
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: 6, replica: 6
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -514.047985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.047985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.372766 (E_RNA)
where:
Base-Base interactions energy: -358.201
where: short stacking energy: -147.985
Base-Backbone interact. energy: 0.370
local terms energy: -156.542302
where:
bonds (distance) C4'-P energy: -20.471
bonds (distance) P-C4' energy: -32.675
flat angles C4'-P-C4' energy: -37.475
flat angles P-C4'-P energy: -23.963
tors. eta vs tors. theta energy: -41.957
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: 10
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -467.592775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.592775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.494386 (E_RNA)
where:
Base-Base interactions energy: -324.845
where: short stacking energy: -124.314
Base-Backbone interact. energy: 0.359
local terms energy: -144.009000
where:
bonds (distance) C4'-P energy: -29.334
bonds (distance) P-C4' energy: -31.130
flat angles C4'-P-C4' energy: -30.607
flat angles P-C4'-P energy: -12.661
tors. eta vs tors. theta energy: -40.276
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -455.870218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.870218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.421036 (E_RNA)
where:
Base-Base interactions energy: -325.634
where: short stacking energy: -128.269
Base-Backbone interact. energy: -1.298
local terms energy: -129.488973
where:
bonds (distance) C4'-P energy: -17.473
bonds (distance) P-C4' energy: -29.698
flat angles C4'-P-C4' energy: -21.704
flat angles P-C4'-P energy: -17.778
tors. eta vs tors. theta energy: -42.837
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -430.012354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.012354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.391067 (E_RNA)
where:
Base-Base interactions energy: -307.744
where: short stacking energy: -113.659
Base-Backbone interact. energy: -0.687
local terms energy: -121.959962
where:
bonds (distance) C4'-P energy: -21.745
bonds (distance) P-C4' energy: -28.177
flat angles C4'-P-C4' energy: -33.481
flat angles P-C4'-P energy: -13.818
tors. eta vs tors. theta energy: -24.739
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: 10, replica: 3
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -435.299464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.299464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.046908 (E_RNA)
where:
Base-Base interactions energy: -292.438
where: short stacking energy: -111.104
Base-Backbone interact. energy: -3.481
local terms energy: -140.127866
where:
bonds (distance) C4'-P energy: -29.578
bonds (distance) P-C4' energy: -33.764
flat angles C4'-P-C4' energy: -27.148
flat angles P-C4'-P energy: -16.801
tors. eta vs tors. theta energy: -32.837
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: 8
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -552.500958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.500958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.553905 (E_RNA)
where:
Base-Base interactions energy: -382.003
where: short stacking energy: -166.236
Base-Backbone interact. energy: -0.046
local terms energy: -170.505631
where:
bonds (distance) C4'-P energy: -30.159
bonds (distance) P-C4' energy: -34.205
flat angles C4'-P-C4' energy: -40.033
flat angles P-C4'-P energy: -24.522
tors. eta vs tors. theta energy: -41.588
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: 2
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -533.849313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.849313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.105641 (E_RNA)
where:
Base-Base interactions energy: -364.938
where: short stacking energy: -133.966
Base-Backbone interact. energy: -1.113
local terms energy: -168.054410
where:
bonds (distance) C4'-P energy: -34.355
bonds (distance) P-C4' energy: -33.483
flat angles C4'-P-C4' energy: -36.794
flat angles P-C4'-P energy: -26.202
tors. eta vs tors. theta energy: -37.221
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: 7
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -526.719708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.719708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.571365 (E_RNA)
where:
Base-Base interactions energy: -357.201
where: short stacking energy: -142.681
Base-Backbone interact. energy: -0.850
local terms energy: -169.520867
where:
bonds (distance) C4'-P energy: -31.415
bonds (distance) P-C4' energy: -31.767
flat angles C4'-P-C4' energy: -38.551
flat angles P-C4'-P energy: -27.599
tors. eta vs tors. theta energy: -40.188
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: 4, replica: 9
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -508.676474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.676474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.879496 (E_RNA)
where:
Base-Base interactions energy: -370.058
where: short stacking energy: -142.667
Base-Backbone interact. energy: -0.764
local terms energy: -138.057462
where:
bonds (distance) C4'-P energy: -30.799
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -29.476
flat angles P-C4'-P energy: -15.733
tors. eta vs tors. theta energy: -35.755
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -513.975987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.975987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.315287 (E_RNA)
where:
Base-Base interactions energy: -356.385
where: short stacking energy: -137.303
Base-Backbone interact. energy: -0.476
local terms energy: -157.455025
where:
bonds (distance) C4'-P energy: -34.512
bonds (distance) P-C4' energy: -33.430
flat angles C4'-P-C4' energy: -27.924
flat angles P-C4'-P energy: -22.662
tors. eta vs tors. theta energy: -38.926
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: 6, replica: 6
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -503.977670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.977670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.188980 (E_RNA)
where:
Base-Base interactions energy: -344.899
where: short stacking energy: -140.436
Base-Backbone interact. energy: -0.845
local terms energy: -158.444254
where:
bonds (distance) C4'-P energy: -34.592
bonds (distance) P-C4' energy: -30.638
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -17.156
tors. eta vs tors. theta energy: -45.031
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: 10
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -460.976670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.976670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.075008 (E_RNA)
where:
Base-Base interactions energy: -321.625
where: short stacking energy: -125.441
Base-Backbone interact. energy: -0.522
local terms energy: -138.928391
where:
bonds (distance) C4'-P energy: -23.859
bonds (distance) P-C4' energy: -33.947
flat angles C4'-P-C4' energy: -32.338
flat angles P-C4'-P energy: -14.546
tors. eta vs tors. theta energy: -34.238
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: 8, replica: 1
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -462.637008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.637008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.648187 (E_RNA)
where:
Base-Base interactions energy: -319.534
where: short stacking energy: -126.461
Base-Backbone interact. energy: -1.072
local terms energy: -143.041743
where:
bonds (distance) C4'-P energy: -36.232
bonds (distance) P-C4' energy: -26.434
flat angles C4'-P-C4' energy: -31.810
flat angles P-C4'-P energy: -9.574
tors. eta vs tors. theta energy: -38.991
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: 4
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -430.478781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.478781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.869269 (E_RNA)
where:
Base-Base interactions energy: -310.002
where: short stacking energy: -112.134
Base-Backbone interact. energy: -0.914
local terms energy: -120.953471
where:
bonds (distance) C4'-P energy: -21.555
bonds (distance) P-C4' energy: -28.756
flat angles C4'-P-C4' energy: -20.147
flat angles P-C4'-P energy: -19.795
tors. eta vs tors. theta energy: -30.701
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -439.740406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.740406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.434340 (E_RNA)
where:
Base-Base interactions energy: -300.938
where: short stacking energy: -123.554
Base-Backbone interact. energy: -0.825
local terms energy: -138.671474
where:
bonds (distance) C4'-P energy: -23.493
bonds (distance) P-C4' energy: -34.022
flat angles C4'-P-C4' energy: -33.309
flat angles P-C4'-P energy: -11.939
tors. eta vs tors. theta energy: -35.909
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -542.586337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.586337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.764516 (E_RNA)
where:
Base-Base interactions energy: -382.610
where: short stacking energy: -149.484
Base-Backbone interact. energy: -0.708
local terms energy: -159.445741
where:
bonds (distance) C4'-P energy: -32.851
bonds (distance) P-C4' energy: -31.874
flat angles C4'-P-C4' energy: -33.828
flat angles P-C4'-P energy: -19.083
tors. eta vs tors. theta energy: -41.809
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: 454
Temperature: 0.950000
Total energy: -549.459119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.459119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.567641 (E_RNA)
where:
Base-Base interactions energy: -378.158
where: short stacking energy: -159.923
Base-Backbone interact. energy: -0.432
local terms energy: -170.977014
where:
bonds (distance) C4'-P energy: -30.387
bonds (distance) P-C4' energy: -36.925
flat angles C4'-P-C4' energy: -38.519
flat angles P-C4'-P energy: -17.913
tors. eta vs tors. theta energy: -47.233
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -530.598899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.598899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.224675 (E_RNA)
where:
Base-Base interactions energy: -360.305
where: short stacking energy: -154.739
Base-Backbone interact. energy: 0.275
local terms energy: -171.194455
where:
bonds (distance) C4'-P energy: -35.353
bonds (distance) P-C4' energy: -29.978
flat angles C4'-P-C4' energy: -38.162
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -43.875
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: 454
Temperature: 1.050000
Total energy: -511.102758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.102758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.423104 (E_RNA)
where:
Base-Base interactions energy: -368.217
where: short stacking energy: -147.821
Base-Backbone interact. energy: 1.072
local terms energy: -144.278395
where:
bonds (distance) C4'-P energy: -20.200
bonds (distance) P-C4' energy: -34.098
flat angles C4'-P-C4' energy: -31.045
flat angles P-C4'-P energy: -20.375
tors. eta vs tors. theta energy: -38.561
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: 6
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -499.009613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.009613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.036353 (E_RNA)
where:
Base-Base interactions energy: -342.154
where: short stacking energy: -137.105
Base-Backbone interact. energy: -0.734
local terms energy: -157.148807
where:
bonds (distance) C4'-P energy: -27.435
bonds (distance) P-C4' energy: -33.155
flat angles C4'-P-C4' energy: -34.549
flat angles P-C4'-P energy: -23.264
tors. eta vs tors. theta energy: -38.746
Dist. restrs. and SS energy: 1.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -484.742779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.742779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.472721 (E_RNA)
where:
Base-Base interactions energy: -327.034
where: short stacking energy: -129.428
Base-Backbone interact. energy: -0.512
local terms energy: -157.926704
where:
bonds (distance) C4'-P energy: -33.741
bonds (distance) P-C4' energy: -32.982
flat angles C4'-P-C4' energy: -36.302
flat angles P-C4'-P energy: -21.113
tors. eta vs tors. theta energy: -33.788
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -474.676264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.676264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.543684 (E_RNA)
where:
Base-Base interactions energy: -331.910
where: short stacking energy: -130.875
Base-Backbone interact. energy: -0.323
local terms energy: -144.310630
where:
bonds (distance) C4'-P energy: -29.076
bonds (distance) P-C4' energy: -31.334
flat angles C4'-P-C4' energy: -33.492
flat angles P-C4'-P energy: -18.623
tors. eta vs tors. theta energy: -31.786
Dist. restrs. and SS energy: 1.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -457.269335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.269335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.906806 (E_RNA)
where:
Base-Base interactions energy: -324.656
where: short stacking energy: -119.179
Base-Backbone interact. energy: -2.776
local terms energy: -130.474358
where:
bonds (distance) C4'-P energy: -24.567
bonds (distance) P-C4' energy: -27.023
flat angles C4'-P-C4' energy: -27.252
flat angles P-C4'-P energy: -21.815
tors. eta vs tors. theta energy: -29.818
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: 9, replica: 4
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -439.940645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.940645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.082067 (E_RNA)
where:
Base-Base interactions energy: -299.949
where: short stacking energy: -123.796
Base-Backbone interact. energy: -0.285
local terms energy: -140.848243
where:
bonds (distance) C4'-P energy: -29.605
bonds (distance) P-C4' energy: -28.325
flat angles C4'-P-C4' energy: -37.196
flat angles P-C4'-P energy: -13.012
tors. eta vs tors. theta energy: -32.710
Dist. restrs. and SS energy: 1.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -451.398454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.398454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.248437 (E_RNA)
where:
Base-Base interactions energy: -305.288
where: short stacking energy: -121.375
Base-Backbone interact. energy: -1.676
local terms energy: -145.284036
where:
bonds (distance) C4'-P energy: -25.335
bonds (distance) P-C4' energy: -26.058
flat angles C4'-P-C4' energy: -37.039
flat angles P-C4'-P energy: -20.827
tors. eta vs tors. theta energy: -36.026
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: 1, replica: 2
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -543.662513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.662513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.847463 (E_RNA)
where:
Base-Base interactions energy: -375.824
where: short stacking energy: -141.798
Base-Backbone interact. energy: -1.117
local terms energy: -166.906011
where:
bonds (distance) C4'-P energy: -35.433
bonds (distance) P-C4' energy: -35.905
flat angles C4'-P-C4' energy: -38.040
flat angles P-C4'-P energy: -16.419
tors. eta vs tors. theta energy: -41.109
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: 8
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -543.249264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.249264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.415511 (E_RNA)
where:
Base-Base interactions energy: -378.550
where: short stacking energy: -155.014
Base-Backbone interact. energy: 0.200
local terms energy: -165.065494
where:
bonds (distance) C4'-P energy: -31.308
bonds (distance) P-C4' energy: -38.103
flat angles C4'-P-C4' energy: -34.834
flat angles P-C4'-P energy: -18.127
tors. eta vs tors. theta energy: -42.693
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -521.004465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.004465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.769200 (E_RNA)
where:
Base-Base interactions energy: -359.024
where: short stacking energy: -146.769
Base-Backbone interact. energy: -1.080
local terms energy: -161.665360
where:
bonds (distance) C4'-P energy: -22.705
bonds (distance) P-C4' energy: -31.225
flat angles C4'-P-C4' energy: -41.180
flat angles P-C4'-P energy: -24.189
tors. eta vs tors. theta energy: -42.366
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -510.254935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.254935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.393668 (E_RNA)
where:
Base-Base interactions energy: -361.943
where: short stacking energy: -143.093
Base-Backbone interact. energy: 0.439
local terms energy: -148.890119
where:
bonds (distance) C4'-P energy: -26.540
bonds (distance) P-C4' energy: -30.746
flat angles C4'-P-C4' energy: -28.779
flat angles P-C4'-P energy: -23.581
tors. eta vs tors. theta energy: -39.245
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -479.226150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.226150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.527694 (E_RNA)
where:
Base-Base interactions energy: -328.559
where: short stacking energy: -140.807
Base-Backbone interact. energy: 0.318
local terms energy: -151.286380
where:
bonds (distance) C4'-P energy: -26.627
bonds (distance) P-C4' energy: -31.227
flat angles C4'-P-C4' energy: -32.334
flat angles P-C4'-P energy: -21.766
tors. eta vs tors. theta energy: -39.332
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -496.558900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.558900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.322539 (E_RNA)
where:
Base-Base interactions energy: -339.896
where: short stacking energy: -135.882
Base-Backbone interact. energy: -0.834
local terms energy: -156.593162
where:
bonds (distance) C4'-P energy: -33.560
bonds (distance) P-C4' energy: -31.242
flat angles C4'-P-C4' energy: -33.434
flat angles P-C4'-P energy: -24.669
tors. eta vs tors. theta energy: -33.689
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: 7, replica: 5
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -456.147831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.147831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.222565 (E_RNA)
where:
Base-Base interactions energy: -318.682
where: short stacking energy: -131.315
Base-Backbone interact. energy: -0.790
local terms energy: -137.749997
where:
bonds (distance) C4'-P energy: -26.237
bonds (distance) P-C4' energy: -24.662
flat angles C4'-P-C4' energy: -33.653
flat angles P-C4'-P energy: -16.201
tors. eta vs tors. theta energy: -36.997
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -447.104738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.104738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.398254 (E_RNA)
where:
Base-Base interactions energy: -305.907
where: short stacking energy: -122.897
Base-Backbone interact. energy: -0.515
local terms energy: -140.976489
where:
bonds (distance) C4'-P energy: -27.317
bonds (distance) P-C4' energy: -33.607
flat angles C4'-P-C4' energy: -28.545
flat angles P-C4'-P energy: -18.173
tors. eta vs tors. theta energy: -33.335
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: 4
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -434.749095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.749095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.935589 (E_RNA)
where:
Base-Base interactions energy: -285.328
where: short stacking energy: -116.150
Base-Backbone interact. energy: -0.443
local terms energy: -150.164599
where:
bonds (distance) C4'-P energy: -29.047
bonds (distance) P-C4' energy: -34.013
flat angles C4'-P-C4' energy: -35.107
flat angles P-C4'-P energy: -17.685
tors. eta vs tors. theta energy: -34.311
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -453.452645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.452645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.906564 (E_RNA)
where:
Base-Base interactions energy: -309.597
where: short stacking energy: -118.402
Base-Backbone interact. energy: -0.751
local terms energy: -144.558613
where:
bonds (distance) C4'-P energy: -24.643
bonds (distance) P-C4' energy: -25.565
flat angles C4'-P-C4' energy: -35.004
flat angles P-C4'-P energy: -23.952
tors. eta vs tors. theta energy: -35.395
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -547.995919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.995919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.060222 (E_RNA)
where:
Base-Base interactions energy: -378.556
where: short stacking energy: -159.477
Base-Backbone interact. energy: 0.441
local terms energy: -169.945265
where:
bonds (distance) C4'-P energy: -34.762
bonds (distance) P-C4' energy: -36.385
flat angles C4'-P-C4' energy: -37.532
flat angles P-C4'-P energy: -21.374
tors. eta vs tors. theta energy: -39.891
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: 2, replica: 2
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -529.434225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.434225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.712236 (E_RNA)
where:
Base-Base interactions energy: -364.262
where: short stacking energy: -135.062
Base-Backbone interact. energy: -1.765
local terms energy: -163.685620
where:
bonds (distance) C4'-P energy: -37.453
bonds (distance) P-C4' energy: -31.454
flat angles C4'-P-C4' energy: -35.521
flat angles P-C4'-P energy: -26.067
tors. eta vs tors. theta energy: -33.190
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: 7
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -535.657452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.657452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.194580 (E_RNA)
where:
Base-Base interactions energy: -366.373
where: short stacking energy: -147.861
Base-Backbone interact. energy: -0.852
local terms energy: -168.969864
where:
bonds (distance) C4'-P energy: -31.577
bonds (distance) P-C4' energy: -29.891
flat angles C4'-P-C4' energy: -35.836
flat angles P-C4'-P energy: -30.697
tors. eta vs tors. theta energy: -40.969
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: 4, replica: 9
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -523.236241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.236241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.631487 (E_RNA)
where:
Base-Base interactions energy: -364.968
where: short stacking energy: -140.713
Base-Backbone interact. energy: -2.640
local terms energy: -156.023410
where:
bonds (distance) C4'-P energy: -34.314
bonds (distance) P-C4' energy: -33.029
flat angles C4'-P-C4' energy: -26.205
flat angles P-C4'-P energy: -24.155
tors. eta vs tors. theta energy: -38.320
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -516.807495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.807495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.642117 (E_RNA)
where:
Base-Base interactions energy: -353.618
where: short stacking energy: -138.913
Base-Backbone interact. energy: -0.614
local terms energy: -163.409819
where:
bonds (distance) C4'-P energy: -34.127
bonds (distance) P-C4' energy: -29.745
flat angles C4'-P-C4' energy: -35.107
flat angles P-C4'-P energy: -24.238
tors. eta vs tors. theta energy: -40.191
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -471.958175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.958175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.315418 (E_RNA)
where:
Base-Base interactions energy: -325.916
where: short stacking energy: -130.204
Base-Backbone interact. energy: 0.176
local terms energy: -146.576001
where:
bonds (distance) C4'-P energy: -33.200
bonds (distance) P-C4' energy: -29.811
flat angles C4'-P-C4' energy: -34.090
flat angles P-C4'-P energy: -15.273
tors. eta vs tors. theta energy: -34.203
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -477.839533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.839533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.267437 (E_RNA)
where:
Base-Base interactions energy: -321.807
where: short stacking energy: -126.108
Base-Backbone interact. energy: -1.110
local terms energy: -155.350454
where:
bonds (distance) C4'-P energy: -33.817
bonds (distance) P-C4' energy: -31.856
flat angles C4'-P-C4' energy: -31.461
flat angles P-C4'-P energy: -18.040
tors. eta vs tors. theta energy: -40.177
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: 8, replica: 5
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -459.428038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.428038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.289322 (E_RNA)
where:
Base-Base interactions energy: -329.900
where: short stacking energy: -130.679
Base-Backbone interact. energy: -1.253
local terms energy: -129.136946
where:
bonds (distance) C4'-P energy: -28.753
bonds (distance) P-C4' energy: -25.180
flat angles C4'-P-C4' energy: -20.591
flat angles P-C4'-P energy: -17.863
tors. eta vs tors. theta energy: -36.750
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: 9, replica: 3
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -453.207188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.207188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.058003 (E_RNA)
where:
Base-Base interactions energy: -310.885
where: short stacking energy: -119.412
Base-Backbone interact. energy: -0.011
local terms energy: -143.162444
where:
bonds (distance) C4'-P energy: -25.549
bonds (distance) P-C4' energy: -26.139
flat angles C4'-P-C4' energy: -31.995
flat angles P-C4'-P energy: -18.963
tors. eta vs tors. theta energy: -40.517
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -421.720523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.720523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.494106 (E_RNA)
where:
Base-Base interactions energy: -301.508
where: short stacking energy: -113.785
Base-Backbone interact. energy: -1.507
local terms energy: -119.478857
where:
bonds (distance) C4'-P energy: -25.242
bonds (distance) P-C4' energy: -25.183
flat angles C4'-P-C4' energy: -27.657
flat angles P-C4'-P energy: -14.458
tors. eta vs tors. theta energy: -26.939
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: 1, replica: 8
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -559.851315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.851315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.368221 (E_RNA)
where:
Base-Base interactions energy: -388.983
where: short stacking energy: -168.068
Base-Backbone interact. energy: -0.506
local terms energy: -170.878609
where:
bonds (distance) C4'-P energy: -34.948
bonds (distance) P-C4' energy: -32.180
flat angles C4'-P-C4' energy: -38.073
flat angles P-C4'-P energy: -21.917
tors. eta vs tors. theta energy: -43.761
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: 2, replica: 7
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -535.715959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.715959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.511233 (E_RNA)
where:
Base-Base interactions energy: -376.902
where: short stacking energy: -152.797
Base-Backbone interact. energy: 0.696
local terms energy: -160.304651
where:
bonds (distance) C4'-P energy: -29.309
bonds (distance) P-C4' energy: -32.216
flat angles C4'-P-C4' energy: -36.376
flat angles P-C4'-P energy: -19.638
tors. eta vs tors. theta energy: -42.765
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -526.137105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.137105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.387208 (E_RNA)
where:
Base-Base interactions energy: -363.064
where: short stacking energy: -146.460
Base-Backbone interact. energy: -1.021
local terms energy: -162.302241
where:
bonds (distance) C4'-P energy: -30.278
bonds (distance) P-C4' energy: -30.540
flat angles C4'-P-C4' energy: -37.250
flat angles P-C4'-P energy: -20.727
tors. eta vs tors. theta energy: -43.508
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -506.285623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.285623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.926961 (E_RNA)
where:
Base-Base interactions energy: -352.695
where: short stacking energy: -135.999
Base-Backbone interact. energy: -0.590
local terms energy: -153.641601
where:
bonds (distance) C4'-P energy: -28.225
bonds (distance) P-C4' energy: -32.791
flat angles C4'-P-C4' energy: -34.927
flat angles P-C4'-P energy: -21.599
tors. eta vs tors. theta energy: -36.100
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -502.560096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.560096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.651331 (E_RNA)
where:
Base-Base interactions energy: -339.290
where: short stacking energy: -139.627
Base-Backbone interact. energy: -0.321
local terms energy: -164.040012
where:
bonds (distance) C4'-P energy: -31.439
bonds (distance) P-C4' energy: -33.523
flat angles C4'-P-C4' energy: -37.234
flat angles P-C4'-P energy: -23.642
tors. eta vs tors. theta energy: -38.202
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -478.125614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.125614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.283871 (E_RNA)
where:
Base-Base interactions energy: -337.861
where: short stacking energy: -132.507
Base-Backbone interact. energy: -1.173
local terms energy: -139.250388
where:
bonds (distance) C4'-P energy: -23.862
bonds (distance) P-C4' energy: -27.288
flat angles C4'-P-C4' energy: -30.880
flat angles P-C4'-P energy: -18.897
tors. eta vs tors. theta energy: -38.323
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: 7, replica: 6
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -479.637427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.637427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.907482 (E_RNA)
where:
Base-Base interactions energy: -340.763
where: short stacking energy: -127.637
Base-Backbone interact. energy: -0.384
local terms energy: -138.759971
where:
bonds (distance) C4'-P energy: -17.797
bonds (distance) P-C4' energy: -27.461
flat angles C4'-P-C4' energy: -33.489
flat angles P-C4'-P energy: -23.601
tors. eta vs tors. theta energy: -36.413
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: 8, replica: 5
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -442.747032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.747032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.095629 (E_RNA)
where:
Base-Base interactions energy: -325.418
where: short stacking energy: -133.550
Base-Backbone interact. energy: -0.613
local terms energy: -117.064443
where:
bonds (distance) C4'-P energy: -21.059
bonds (distance) P-C4' energy: -24.821
flat angles C4'-P-C4' energy: -24.917
flat angles P-C4'-P energy: -18.522
tors. eta vs tors. theta energy: -27.746
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -455.526660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.526660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.169952 (E_RNA)
where:
Base-Base interactions energy: -323.729
where: short stacking energy: -125.825
Base-Backbone interact. energy: -3.088
local terms energy: -130.352370
where:
bonds (distance) C4'-P energy: -28.370
bonds (distance) P-C4' energy: -13.500
flat angles C4'-P-C4' energy: -25.289
flat angles P-C4'-P energy: -19.388
tors. eta vs tors. theta energy: -43.806
Dist. restrs. and SS energy: 1.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -435.606193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.606193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.254834 (E_RNA)
where:
Base-Base interactions energy: -293.250
where: short stacking energy: -111.953
Base-Backbone interact. energy: -0.824
local terms energy: -142.180184
where:
bonds (distance) C4'-P energy: -24.361
bonds (distance) P-C4' energy: -27.684
flat angles C4'-P-C4' energy: -29.925
flat angles P-C4'-P energy: -27.790
tors. eta vs tors. theta energy: -32.421
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -551.761888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.761888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.867495 (E_RNA)
where:
Base-Base interactions energy: -386.136
where: short stacking energy: -156.181
Base-Backbone interact. energy: -1.051
local terms energy: -164.680208
where:
bonds (distance) C4'-P energy: -32.382
bonds (distance) P-C4' energy: -26.108
flat angles C4'-P-C4' energy: -37.235
flat angles P-C4'-P energy: -21.784
tors. eta vs tors. theta energy: -47.171
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -550.114510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.114510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.099469 (E_RNA)
where:
Base-Base interactions energy: -384.243
where: short stacking energy: -158.218
Base-Backbone interact. energy: -0.878
local terms energy: -165.978029
where:
bonds (distance) C4'-P energy: -36.404
bonds (distance) P-C4' energy: -31.767
flat angles C4'-P-C4' energy: -35.942
flat angles P-C4'-P energy: -18.732
tors. eta vs tors. theta energy: -43.133
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -521.986113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.986113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.772934 (E_RNA)
where:
Base-Base interactions energy: -367.126
where: short stacking energy: -145.945
Base-Backbone interact. energy: -1.277
local terms energy: -154.370476
where:
bonds (distance) C4'-P energy: -28.575
bonds (distance) P-C4' energy: -28.846
flat angles C4'-P-C4' energy: -30.721
flat angles P-C4'-P energy: -25.042
tors. eta vs tors. theta energy: -41.187
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -514.441157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.441157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.904370 (E_RNA)
where:
Base-Base interactions energy: -367.196
where: short stacking energy: -149.732
Base-Backbone interact. energy: 0.422
local terms energy: -148.130594
where:
bonds (distance) C4'-P energy: -21.916
bonds (distance) P-C4' energy: -25.392
flat angles C4'-P-C4' energy: -35.396
flat angles P-C4'-P energy: -23.535
tors. eta vs tors. theta energy: -41.892
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: 10
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -488.290570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.290570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.479266 (E_RNA)
where:
Base-Base interactions energy: -336.608
where: short stacking energy: -132.762
Base-Backbone interact. energy: -1.831
local terms energy: -150.040599
where:
bonds (distance) C4'-P energy: -30.585
bonds (distance) P-C4' energy: -27.532
flat angles C4'-P-C4' energy: -32.554
flat angles P-C4'-P energy: -18.093
tors. eta vs tors. theta energy: -41.277
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: 1
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -491.665193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.665193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.226085 (E_RNA)
where:
Base-Base interactions energy: -350.096
where: short stacking energy: -142.213
Base-Backbone interact. energy: -0.832
local terms energy: -141.297555
where:
bonds (distance) C4'-P energy: -32.700
bonds (distance) P-C4' energy: -22.686
flat angles C4'-P-C4' energy: -30.399
flat angles P-C4'-P energy: -14.427
tors. eta vs tors. theta energy: -41.085
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: 7, replica: 6
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -474.253286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.253286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.141193 (E_RNA)
where:
Base-Base interactions energy: -329.005
where: short stacking energy: -136.843
Base-Backbone interact. energy: -0.430
local terms energy: -145.706068
where:
bonds (distance) C4'-P energy: -34.356
bonds (distance) P-C4' energy: -24.509
flat angles C4'-P-C4' energy: -32.158
flat angles P-C4'-P energy: -13.520
tors. eta vs tors. theta energy: -41.163
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: 8, replica: 5
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -442.555779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.555779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.411805 (E_RNA)
where:
Base-Base interactions energy: -309.741
where: short stacking energy: -112.714
Base-Backbone interact. energy: -1.098
local terms energy: -132.572816
where:
bonds (distance) C4'-P energy: -24.730
bonds (distance) P-C4' energy: -26.585
flat angles C4'-P-C4' energy: -27.793
flat angles P-C4'-P energy: -22.228
tors. eta vs tors. theta energy: -31.236
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -449.540490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.540490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.203572 (E_RNA)
where:
Base-Base interactions energy: -318.825
where: short stacking energy: -120.102
Base-Backbone interact. energy: -0.480
local terms energy: -130.898511
where:
bonds (distance) C4'-P energy: -19.200
bonds (distance) P-C4' energy: -25.613
flat angles C4'-P-C4' energy: -26.698
flat angles P-C4'-P energy: -22.748
tors. eta vs tors. theta energy: -36.640
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -444.932751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.932751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.458018 (E_RNA)
where:
Base-Base interactions energy: -308.794
where: short stacking energy: -116.985
Base-Backbone interact. energy: -1.456
local terms energy: -135.208110
where:
bonds (distance) C4'-P energy: -24.719
bonds (distance) P-C4' energy: -29.373
flat angles C4'-P-C4' energy: -30.399
flat angles P-C4'-P energy: -15.923
tors. eta vs tors. theta energy: -34.794
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: 8
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -557.209442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.209442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.633185 (E_RNA)
where:
Base-Base interactions energy: -383.437
where: short stacking energy: -145.731
Base-Backbone interact. energy: -1.161
local terms energy: -173.035105
where:
bonds (distance) C4'-P energy: -30.720
bonds (distance) P-C4' energy: -37.954
flat angles C4'-P-C4' energy: -36.378
flat angles P-C4'-P energy: -27.292
tors. eta vs tors. theta energy: -40.692
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -540.830915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.830915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.407502 (E_RNA)
where:
Base-Base interactions energy: -379.071
where: short stacking energy: -164.097
Base-Backbone interact. energy: -0.336
local terms energy: -162.001211
where:
bonds (distance) C4'-P energy: -32.222
bonds (distance) P-C4' energy: -36.147
flat angles C4'-P-C4' energy: -33.631
flat angles P-C4'-P energy: -19.807
tors. eta vs tors. theta energy: -40.194
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: 3, replica: 9
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -529.798553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.798553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.632096 (E_RNA)
where:
Base-Base interactions energy: -363.188
where: short stacking energy: -136.511
Base-Backbone interact. energy: 0.307
local terms energy: -167.750473
where:
bonds (distance) C4'-P energy: -37.635
bonds (distance) P-C4' energy: -33.685
flat angles C4'-P-C4' energy: -35.305
flat angles P-C4'-P energy: -20.560
tors. eta vs tors. theta energy: -40.564
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: 4, replica: 2
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -504.530317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.530317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.157991 (E_RNA)
where:
Base-Base interactions energy: -344.140
where: short stacking energy: -138.111
Base-Backbone interact. energy: -2.559
local terms energy: -158.459369
where:
bonds (distance) C4'-P energy: -27.478
bonds (distance) P-C4' energy: -32.216
flat angles C4'-P-C4' energy: -36.636
flat angles P-C4'-P energy: -22.007
tors. eta vs tors. theta energy: -40.121
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -502.333541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.333541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.532914 (E_RNA)
where:
Base-Base interactions energy: -355.350
where: short stacking energy: -136.732
Base-Backbone interact. energy: -0.705
local terms energy: -146.478083
where:
bonds (distance) C4'-P energy: -26.389
bonds (distance) P-C4' energy: -31.179
flat angles C4'-P-C4' energy: -28.239
flat angles P-C4'-P energy: -21.065
tors. eta vs tors. theta energy: -39.607
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -490.250597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.250597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.680949 (E_RNA)
where:
Base-Base interactions energy: -332.774
where: short stacking energy: -130.399
Base-Backbone interact. energy: 0.133
local terms energy: -158.039316
where:
bonds (distance) C4'-P energy: -26.796
bonds (distance) P-C4' energy: -33.255
flat angles C4'-P-C4' energy: -38.651
flat angles P-C4'-P energy: -21.382
tors. eta vs tors. theta energy: -37.955
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: 6
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -486.622053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.622053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.789837 (E_RNA)
where:
Base-Base interactions energy: -333.189
where: short stacking energy: -140.257
Base-Backbone interact. energy: -1.203
local terms energy: -152.397483
where:
bonds (distance) C4'-P energy: -30.640
bonds (distance) P-C4' energy: -27.351
flat angles C4'-P-C4' energy: -32.393
flat angles P-C4'-P energy: -22.843
tors. eta vs tors. theta energy: -39.170
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -473.571867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.571867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.171802 (E_RNA)
where:
Base-Base interactions energy: -337.468
where: short stacking energy: -139.681
Base-Backbone interact. energy: -2.408
local terms energy: -134.295042
where:
bonds (distance) C4'-P energy: -19.141
bonds (distance) P-C4' energy: -27.766
flat angles C4'-P-C4' energy: -30.387
flat angles P-C4'-P energy: -19.572
tors. eta vs tors. theta energy: -37.430
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: 9, replica: 5
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -436.813896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.813896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.148527 (E_RNA)
where:
Base-Base interactions energy: -297.412
where: short stacking energy: -110.340
Base-Backbone interact. energy: -0.487
local terms energy: -139.249779
where:
bonds (distance) C4'-P energy: -27.158
bonds (distance) P-C4' energy: -26.675
flat angles C4'-P-C4' energy: -29.325
flat angles P-C4'-P energy: -21.080
tors. eta vs tors. theta energy: -35.011
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -469.046687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.046687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.120843 (E_RNA)
where:
Base-Base interactions energy: -331.602
where: short stacking energy: -125.164
Base-Backbone interact. energy: 0.789
local terms energy: -140.308170
where:
bonds (distance) C4'-P energy: -22.996
bonds (distance) P-C4' energy: -35.655
flat angles C4'-P-C4' energy: -26.129
flat angles P-C4'-P energy: -17.055
tors. eta vs tors. theta energy: -38.473
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -559.709190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.709190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.136857 (E_RNA)
where:
Base-Base interactions energy: -388.062
where: short stacking energy: -150.696
Base-Backbone interact. energy: -0.999
local terms energy: -171.075042
where:
bonds (distance) C4'-P energy: -35.144
bonds (distance) P-C4' energy: -32.979
flat angles C4'-P-C4' energy: -36.055
flat angles P-C4'-P energy: -26.674
tors. eta vs tors. theta energy: -40.223
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -532.768237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.768237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.282496 (E_RNA)
where:
Base-Base interactions energy: -365.520
where: short stacking energy: -136.834
Base-Backbone interact. energy: 1.447
local terms energy: -169.209598
where:
bonds (distance) C4'-P energy: -32.897
bonds (distance) P-C4' energy: -34.198
flat angles C4'-P-C4' energy: -37.326
flat angles P-C4'-P energy: -23.748
tors. eta vs tors. theta energy: -41.042
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: 3, replica: 2
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -529.683074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.683074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.035835 (E_RNA)
where:
Base-Base interactions energy: -376.779
where: short stacking energy: -159.533
Base-Backbone interact. energy: -0.895
local terms energy: -153.361842
where:
bonds (distance) C4'-P energy: -18.510
bonds (distance) P-C4' energy: -33.170
flat angles C4'-P-C4' energy: -36.397
flat angles P-C4'-P energy: -19.143
tors. eta vs tors. theta energy: -46.143
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -523.740383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.740383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.249825 (E_RNA)
where:
Base-Base interactions energy: -366.916
where: short stacking energy: -137.158
Base-Backbone interact. energy: -0.375
local terms energy: -156.959264
where:
bonds (distance) C4'-P energy: -23.621
bonds (distance) P-C4' energy: -32.513
flat angles C4'-P-C4' energy: -40.078
flat angles P-C4'-P energy: -23.991
tors. eta vs tors. theta energy: -36.756
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -507.322199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.322199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.543107 (E_RNA)
where:
Base-Base interactions energy: -352.595
where: short stacking energy: -134.549
Base-Backbone interact. energy: 0.960
local terms energy: -155.908120
where:
bonds (distance) C4'-P energy: -25.005
bonds (distance) P-C4' energy: -33.976
flat angles C4'-P-C4' energy: -30.002
flat angles P-C4'-P energy: -25.881
tors. eta vs tors. theta energy: -41.044
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: 10
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -481.438960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.438960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.927208 (E_RNA)
where:
Base-Base interactions energy: -333.633
where: short stacking energy: -121.449
Base-Backbone interact. energy: 0.592
local terms energy: -148.886937
where:
bonds (distance) C4'-P energy: -30.112
bonds (distance) P-C4' energy: -34.744
flat angles C4'-P-C4' energy: -29.422
flat angles P-C4'-P energy: -17.221
tors. eta vs tors. theta energy: -37.388
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: 7, replica: 6
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -475.051580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.051580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.396727 (E_RNA)
where:
Base-Base interactions energy: -336.082
where: short stacking energy: -127.579
Base-Backbone interact. energy: -0.323
local terms energy: -138.991600
where:
bonds (distance) C4'-P energy: -28.004
bonds (distance) P-C4' energy: -33.392
flat angles C4'-P-C4' energy: -28.927
flat angles P-C4'-P energy: -15.204
tors. eta vs tors. theta energy: -33.464
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: 8, replica: 4
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -459.156789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.156789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.121082 (E_RNA)
where:
Base-Base interactions energy: -317.879
where: short stacking energy: -122.190
Base-Backbone interact. energy: -1.293
local terms energy: -140.948880
where:
bonds (distance) C4'-P energy: -23.516
bonds (distance) P-C4' energy: -30.569
flat angles C4'-P-C4' energy: -31.997
flat angles P-C4'-P energy: -18.547
tors. eta vs tors. theta energy: -36.320
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: 5
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -430.195601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.195601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.142992 (E_RNA)
where:
Base-Base interactions energy: -301.282
where: short stacking energy: -119.445
Base-Backbone interact. energy: 0.940
local terms energy: -130.801546
where:
bonds (distance) C4'-P energy: -29.059
bonds (distance) P-C4' energy: -29.231
flat angles C4'-P-C4' energy: -27.487
flat angles P-C4'-P energy: -10.229
tors. eta vs tors. theta energy: -34.795
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -421.363373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.363373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.820338 (E_RNA)
where:
Base-Base interactions energy: -294.963
where: short stacking energy: -104.980
Base-Backbone interact. energy: -1.995
local terms energy: -125.862673
where:
bonds (distance) C4'-P energy: -23.362
bonds (distance) P-C4' energy: -28.881
flat angles C4'-P-C4' energy: -24.281
flat angles P-C4'-P energy: -21.023
tors. eta vs tors. theta energy: -28.315
Dist. restrs. and SS energy: 1.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -565.409957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.409957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.669540 (E_RNA)
where:
Base-Base interactions energy: -389.801
where: short stacking energy: -155.210
Base-Backbone interact. energy: -2.141
local terms energy: -173.728079
where:
bonds (distance) C4'-P energy: -33.151
bonds (distance) P-C4' energy: -33.529
flat angles C4'-P-C4' energy: -39.442
flat angles P-C4'-P energy: -24.220
tors. eta vs tors. theta energy: -43.386
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -538.870299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.870299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.529964 (E_RNA)
where:
Base-Base interactions energy: -370.429
where: short stacking energy: -151.651
Base-Backbone interact. energy: 0.744
local terms energy: -169.844188
where:
bonds (distance) C4'-P energy: -32.956
bonds (distance) P-C4' energy: -35.279
flat angles C4'-P-C4' energy: -33.940
flat angles P-C4'-P energy: -26.971
tors. eta vs tors. theta energy: -40.697
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: 2
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -526.977863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.977863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.702205 (E_RNA)
where:
Base-Base interactions energy: -351.923
where: short stacking energy: -147.253
Base-Backbone interact. energy: -1.447
local terms energy: -174.332360
where:
bonds (distance) C4'-P energy: -37.716
bonds (distance) P-C4' energy: -31.192
flat angles C4'-P-C4' energy: -39.895
flat angles P-C4'-P energy: -22.946
tors. eta vs tors. theta energy: -42.583
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -513.286480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.286480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.647269 (E_RNA)
where:
Base-Base interactions energy: -359.053
where: short stacking energy: -141.124
Base-Backbone interact. energy: -0.038
local terms energy: -154.555445
where:
bonds (distance) C4'-P energy: -26.568
bonds (distance) P-C4' energy: -32.688
flat angles C4'-P-C4' energy: -36.394
flat angles P-C4'-P energy: -18.665
tors. eta vs tors. theta energy: -40.241
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -521.024914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.024914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.692313 (E_RNA)
where:
Base-Base interactions energy: -362.666
where: short stacking energy: -142.248
Base-Backbone interact. energy: 0.314
local terms energy: -159.340369
where:
bonds (distance) C4'-P energy: -30.556
bonds (distance) P-C4' energy: -32.009
flat angles C4'-P-C4' energy: -32.847
flat angles P-C4'-P energy: -20.774
tors. eta vs tors. theta energy: -43.154
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: 10
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -491.078073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.078073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.529410 (E_RNA)
where:
Base-Base interactions energy: -352.479
where: short stacking energy: -151.050
Base-Backbone interact. energy: 4.025
local terms energy: -143.074776
where:
bonds (distance) C4'-P energy: -22.282
bonds (distance) P-C4' energy: -26.638
flat angles C4'-P-C4' energy: -35.723
flat angles P-C4'-P energy: -22.670
tors. eta vs tors. theta energy: -35.761
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: 7, replica: 6
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -477.499906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.499906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.198001 (E_RNA)
where:
Base-Base interactions energy: -338.788
where: short stacking energy: -134.820
Base-Backbone interact. energy: 0.921
local terms energy: -140.330566
where:
bonds (distance) C4'-P energy: -24.867
bonds (distance) P-C4' energy: -31.431
flat angles C4'-P-C4' energy: -32.849
flat angles P-C4'-P energy: -15.362
tors. eta vs tors. theta energy: -35.821
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -473.982110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.982110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.223148 (E_RNA)
where:
Base-Base interactions energy: -335.040
where: short stacking energy: -122.000
Base-Backbone interact. energy: -0.071
local terms energy: -139.112239
where:
bonds (distance) C4'-P energy: -19.721
bonds (distance) P-C4' energy: -36.016
flat angles C4'-P-C4' energy: -31.008
flat angles P-C4'-P energy: -16.109
tors. eta vs tors. theta energy: -36.258
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: 5
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -467.699829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.699829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.517532 (E_RNA)
where:
Base-Base interactions energy: -319.963
where: short stacking energy: -129.072
Base-Backbone interact. energy: 0.254
local terms energy: -148.808781
where:
bonds (distance) C4'-P energy: -26.742
bonds (distance) P-C4' energy: -29.558
flat angles C4'-P-C4' energy: -32.690
flat angles P-C4'-P energy: -25.486
tors. eta vs tors. theta energy: -34.331
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: 3
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -421.819332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.819332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.682583 (E_RNA)
where:
Base-Base interactions energy: -290.225
where: short stacking energy: -101.529
Base-Backbone interact. energy: -0.303
local terms energy: -132.154840
where:
bonds (distance) C4'-P energy: -27.681
bonds (distance) P-C4' energy: -31.613
flat angles C4'-P-C4' energy: -29.883
flat angles P-C4'-P energy: -13.933
tors. eta vs tors. theta energy: -29.045
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: 1, replica: 8
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -555.752409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.752409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.096560 (E_RNA)
where:
Base-Base interactions energy: -387.761
where: short stacking energy: -152.074
Base-Backbone interact. energy: -1.053
local terms energy: -167.282533
where:
bonds (distance) C4'-P energy: -29.718
bonds (distance) P-C4' energy: -34.173
flat angles C4'-P-C4' energy: -40.533
flat angles P-C4'-P energy: -18.942
tors. eta vs tors. theta energy: -43.916
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: 2, replica: 7
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -532.147125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.147125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.909894 (E_RNA)
where:
Base-Base interactions energy: -377.452
where: short stacking energy: -147.818
Base-Backbone interact. energy: -0.899
local terms energy: -154.559084
where:
bonds (distance) C4'-P energy: -36.678
bonds (distance) P-C4' energy: -21.536
flat angles C4'-P-C4' energy: -36.957
flat angles P-C4'-P energy: -18.936
tors. eta vs tors. theta energy: -40.452
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: 2
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -528.304551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.304551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.949096 (E_RNA)
where:
Base-Base interactions energy: -363.799
where: short stacking energy: -143.705
Base-Backbone interact. energy: 2.316
local terms energy: -167.465685
where:
bonds (distance) C4'-P energy: -31.159
bonds (distance) P-C4' energy: -35.283
flat angles C4'-P-C4' energy: -37.547
flat angles P-C4'-P energy: -19.448
tors. eta vs tors. theta energy: -44.029
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: 9
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -508.271537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.271537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.488429 (E_RNA)
where:
Base-Base interactions energy: -360.871
where: short stacking energy: -138.865
Base-Backbone interact. energy: -0.421
local terms energy: -147.196452
where:
bonds (distance) C4'-P energy: -29.064
bonds (distance) P-C4' energy: -30.551
flat angles C4'-P-C4' energy: -28.076
flat angles P-C4'-P energy: -25.183
tors. eta vs tors. theta energy: -34.322
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: 1
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -520.412883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.412883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.075763 (E_RNA)
where:
Base-Base interactions energy: -362.861
where: short stacking energy: -148.859
Base-Backbone interact. energy: -1.830
local terms energy: -156.385289
where:
bonds (distance) C4'-P energy: -31.586
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -29.701
flat angles P-C4'-P energy: -25.218
tors. eta vs tors. theta energy: -41.873
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -507.258088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.258088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.485446 (E_RNA)
where:
Base-Base interactions energy: -341.025
where: short stacking energy: -140.662
Base-Backbone interact. energy: -0.103
local terms energy: -166.357070
where:
bonds (distance) C4'-P energy: -26.321
bonds (distance) P-C4' energy: -34.360
flat angles C4'-P-C4' energy: -39.605
flat angles P-C4'-P energy: -21.952
tors. eta vs tors. theta energy: -44.119
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: 6
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -474.164216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.164216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.100854 (E_RNA)
where:
Base-Base interactions energy: -332.121
where: short stacking energy: -123.095
Base-Backbone interact. energy: -0.413
local terms energy: -142.566051
where:
bonds (distance) C4'-P energy: -30.787
bonds (distance) P-C4' energy: -29.305
flat angles C4'-P-C4' energy: -34.530
flat angles P-C4'-P energy: -12.126
tors. eta vs tors. theta energy: -35.818
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: 8, replica: 4
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -467.300363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.300363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.001742 (E_RNA)
where:
Base-Base interactions energy: -327.889
where: short stacking energy: -123.050
Base-Backbone interact. energy: 1.075
local terms energy: -141.187183
where:
bonds (distance) C4'-P energy: -24.108
bonds (distance) P-C4' energy: -28.059
flat angles C4'-P-C4' energy: -35.864
flat angles P-C4'-P energy: -18.126
tors. eta vs tors. theta energy: -35.030
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: 5
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -449.881071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.881071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.667838 (E_RNA)
where:
Base-Base interactions energy: -299.273
where: short stacking energy: -116.818
Base-Backbone interact. energy: 2.993
local terms energy: -156.387628
where:
bonds (distance) C4'-P energy: -38.927
bonds (distance) P-C4' energy: -31.362
flat angles C4'-P-C4' energy: -32.490
flat angles P-C4'-P energy: -18.131
tors. eta vs tors. theta energy: -35.477
Dist. restrs. and SS energy: 2.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -442.861135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.861135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.187220 (E_RNA)
where:
Base-Base interactions energy: -311.365
where: short stacking energy: -113.171
Base-Backbone interact. energy: -0.492
local terms energy: -133.330325
where:
bonds (distance) C4'-P energy: -30.631
bonds (distance) P-C4' energy: -25.273
flat angles C4'-P-C4' energy: -28.799
flat angles P-C4'-P energy: -16.087
tors. eta vs tors. theta energy: -32.540
Dist. restrs. and SS energy: 2.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -560.170430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.170430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.904678 (E_RNA)
where:
Base-Base interactions energy: -381.779
where: short stacking energy: -164.797
Base-Backbone interact. energy: 0.519
local terms energy: -179.644674
where:
bonds (distance) C4'-P energy: -37.303
bonds (distance) P-C4' energy: -30.679
flat angles C4'-P-C4' energy: -37.282
flat angles P-C4'-P energy: -25.440
tors. eta vs tors. theta energy: -48.941
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: 7
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -525.201800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.201800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.629312 (E_RNA)
where:
Base-Base interactions energy: -369.893
where: short stacking energy: -143.700
Base-Backbone interact. energy: 1.570
local terms energy: -157.306872
where:
bonds (distance) C4'-P energy: -24.000
bonds (distance) P-C4' energy: -35.954
flat angles C4'-P-C4' energy: -35.832
flat angles P-C4'-P energy: -21.464
tors. eta vs tors. theta energy: -40.057
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: 2
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -528.209737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.209737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.625512 (E_RNA)
where:
Base-Base interactions energy: -369.393
where: short stacking energy: -144.139
Base-Backbone interact. energy: -0.431
local terms energy: -158.801601
where:
bonds (distance) C4'-P energy: -30.403
bonds (distance) P-C4' energy: -30.143
flat angles C4'-P-C4' energy: -39.141
flat angles P-C4'-P energy: -17.227
tors. eta vs tors. theta energy: -41.887
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -511.838312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.838312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.369791 (E_RNA)
where:
Base-Base interactions energy: -341.681
where: short stacking energy: -141.154
Base-Backbone interact. energy: -0.586
local terms energy: -170.103131
where:
bonds (distance) C4'-P energy: -31.444
bonds (distance) P-C4' energy: -32.579
flat angles C4'-P-C4' energy: -38.813
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -45.454
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -499.711951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.711951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.970274 (E_RNA)
where:
Base-Base interactions energy: -355.856
where: short stacking energy: -142.382
Base-Backbone interact. energy: 0.078
local terms energy: -144.192386
where:
bonds (distance) C4'-P energy: -27.214
bonds (distance) P-C4' energy: -30.437
flat angles C4'-P-C4' energy: -32.845
flat angles P-C4'-P energy: -16.751
tors. eta vs tors. theta energy: -36.945
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -486.440176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.440176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.849393 (E_RNA)
where:
Base-Base interactions energy: -345.382
where: short stacking energy: -148.661
Base-Backbone interact. energy: -0.027
local terms energy: -141.440556
where:
bonds (distance) C4'-P energy: -30.994
bonds (distance) P-C4' energy: -25.914
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -17.879
tors. eta vs tors. theta energy: -37.181
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -467.223332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.223332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.424873 (E_RNA)
where:
Base-Base interactions energy: -328.112
where: short stacking energy: -129.276
Base-Backbone interact. energy: -0.039
local terms energy: -139.273174
where:
bonds (distance) C4'-P energy: -27.830
bonds (distance) P-C4' energy: -30.746
flat angles C4'-P-C4' energy: -31.475
flat angles P-C4'-P energy: -18.416
tors. eta vs tors. theta energy: -30.806
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: 4
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -473.751231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.751231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.028668 (E_RNA)
where:
Base-Base interactions energy: -321.754
where: short stacking energy: -128.864
Base-Backbone interact. energy: -1.475
local terms energy: -150.799595
where:
bonds (distance) C4'-P energy: -28.999
bonds (distance) P-C4' energy: -26.231
flat angles C4'-P-C4' energy: -37.017
flat angles P-C4'-P energy: -19.577
tors. eta vs tors. theta energy: -38.976
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -457.682597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.682597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.781158 (E_RNA)
where:
Base-Base interactions energy: -314.147
where: short stacking energy: -120.059
Base-Backbone interact. energy: -0.336
local terms energy: -143.298627
where:
bonds (distance) C4'-P energy: -30.071
bonds (distance) P-C4' energy: -30.540
flat angles C4'-P-C4' energy: -32.970
flat angles P-C4'-P energy: -18.087
tors. eta vs tors. theta energy: -31.630
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: 3
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -460.012984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.012984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.662113 (E_RNA)
where:
Base-Base interactions energy: -323.928
where: short stacking energy: -124.838
Base-Backbone interact. energy: -2.823
local terms energy: -133.911530
where:
bonds (distance) C4'-P energy: -27.770
bonds (distance) P-C4' energy: -25.344
flat angles C4'-P-C4' energy: -27.795
flat angles P-C4'-P energy: -14.564
tors. eta vs tors. theta energy: -38.438
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -551.574225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.574225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.245701 (E_RNA)
where:
Base-Base interactions energy: -369.356
where: short stacking energy: -154.621
Base-Backbone interact. energy: -0.328
local terms energy: -182.562239
where:
bonds (distance) C4'-P energy: -32.037
bonds (distance) P-C4' energy: -36.510
flat angles C4'-P-C4' energy: -40.853
flat angles P-C4'-P energy: -24.550
tors. eta vs tors. theta energy: -48.612
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: 2, replica: 7
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -542.200600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.200600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.855483 (E_RNA)
where:
Base-Base interactions energy: -371.853
where: short stacking energy: -158.737
Base-Backbone interact. energy: -2.441
local terms energy: -168.561162
where:
bonds (distance) C4'-P energy: -32.034
bonds (distance) P-C4' energy: -36.489
flat angles C4'-P-C4' energy: -32.765
flat angles P-C4'-P energy: -24.047
tors. eta vs tors. theta energy: -43.226
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: 3, replica: 1
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -536.715420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.715420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.004023 (E_RNA)
where:
Base-Base interactions energy: -370.112
where: short stacking energy: -149.558
Base-Backbone interact. energy: 0.676
local terms energy: -167.567976
where:
bonds (distance) C4'-P energy: -32.136
bonds (distance) P-C4' energy: -30.581
flat angles C4'-P-C4' energy: -37.184
flat angles P-C4'-P energy: -26.632
tors. eta vs tors. theta energy: -41.034
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: 2
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -520.113190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.113190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.461601 (E_RNA)
where:
Base-Base interactions energy: -362.312
where: short stacking energy: -140.798
Base-Backbone interact. energy: 0.120
local terms energy: -158.269496
where:
bonds (distance) C4'-P energy: -34.608
bonds (distance) P-C4' energy: -32.565
flat angles C4'-P-C4' energy: -29.834
flat angles P-C4'-P energy: -25.094
tors. eta vs tors. theta energy: -36.169
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: 464
Temperature: 1.100000
Total energy: -492.286315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.286315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.594924 (E_RNA)
where:
Base-Base interactions energy: -337.635
where: short stacking energy: -138.996
Base-Backbone interact. energy: -0.901
local terms energy: -154.058614
where:
bonds (distance) C4'-P energy: -31.834
bonds (distance) P-C4' energy: -35.157
flat angles C4'-P-C4' energy: -33.548
flat angles P-C4'-P energy: -17.517
tors. eta vs tors. theta energy: -36.002
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: 6
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -494.296065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.296065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.618366 (E_RNA)
where:
Base-Base interactions energy: -339.788
where: short stacking energy: -141.795
Base-Backbone interact. energy: -0.627
local terms energy: -154.202675
where:
bonds (distance) C4'-P energy: -32.189
bonds (distance) P-C4' energy: -30.999
flat angles C4'-P-C4' energy: -32.680
flat angles P-C4'-P energy: -24.931
tors. eta vs tors. theta energy: -33.403
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -454.197052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.197052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.655025 (E_RNA)
where:
Base-Base interactions energy: -317.345
where: short stacking energy: -123.912
Base-Backbone interact. energy: -0.259
local terms energy: -137.051173
where:
bonds (distance) C4'-P energy: -27.291
bonds (distance) P-C4' energy: -33.378
flat angles C4'-P-C4' energy: -33.481
flat angles P-C4'-P energy: -14.287
tors. eta vs tors. theta energy: -28.615
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -448.528182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.528182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.036221 (E_RNA)
where:
Base-Base interactions energy: -324.670
where: short stacking energy: -118.537
Base-Backbone interact. energy: -0.442
local terms energy: -125.924481
where:
bonds (distance) C4'-P energy: -28.531
bonds (distance) P-C4' energy: -20.879
flat angles C4'-P-C4' energy: -28.507
flat angles P-C4'-P energy: -15.160
tors. eta vs tors. theta energy: -32.848
Dist. restrs. and SS energy: 2.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -418.723180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.723180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.427810 (E_RNA)
where:
Base-Base interactions energy: -299.998
where: short stacking energy: -119.573
Base-Backbone interact. energy: 0.965
local terms energy: -120.393971
where:
bonds (distance) C4'-P energy: -21.606
bonds (distance) P-C4' energy: -28.998
flat angles C4'-P-C4' energy: -21.889
flat angles P-C4'-P energy: -25.043
tors. eta vs tors. theta energy: -22.859
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: 3
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -422.375334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.375334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.469043 (E_RNA)
where:
Base-Base interactions energy: -287.623
where: short stacking energy: -107.039
Base-Backbone interact. energy: -0.120
local terms energy: -135.726208
where:
bonds (distance) C4'-P energy: -27.643
bonds (distance) P-C4' energy: -34.802
flat angles C4'-P-C4' energy: -28.275
flat angles P-C4'-P energy: -15.471
tors. eta vs tors. theta energy: -29.536
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -560.285467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.285467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.539604 (E_RNA)
where:
Base-Base interactions energy: -391.185
where: short stacking energy: -159.494
Base-Backbone interact. energy: -0.308
local terms energy: -169.045724
where:
bonds (distance) C4'-P energy: -36.225
bonds (distance) P-C4' energy: -33.615
flat angles C4'-P-C4' energy: -33.958
flat angles P-C4'-P energy: -19.520
tors. eta vs tors. theta energy: -45.728
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: 7
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -531.603918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.603918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.817132 (E_RNA)
where:
Base-Base interactions energy: -363.869
where: short stacking energy: -154.832
Base-Backbone interact. energy: -1.593
local terms energy: -166.354674
where:
bonds (distance) C4'-P energy: -30.771
bonds (distance) P-C4' energy: -33.463
flat angles C4'-P-C4' energy: -37.028
flat angles P-C4'-P energy: -23.150
tors. eta vs tors. theta energy: -41.942
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -516.323001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.323001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.871126 (E_RNA)
where:
Base-Base interactions energy: -352.637
where: short stacking energy: -152.095
Base-Backbone interact. energy: -0.373
local terms energy: -163.861345
where:
bonds (distance) C4'-P energy: -30.896
bonds (distance) P-C4' energy: -33.723
flat angles C4'-P-C4' energy: -31.460
flat angles P-C4'-P energy: -27.061
tors. eta vs tors. theta energy: -40.722
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: 4, replica: 2
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -523.195664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.195664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.263885 (E_RNA)
where:
Base-Base interactions energy: -373.353
where: short stacking energy: -147.065
Base-Backbone interact. energy: -1.080
local terms energy: -148.830666
where:
bonds (distance) C4'-P energy: -21.603
bonds (distance) P-C4' energy: -26.623
flat angles C4'-P-C4' energy: -36.811
flat angles P-C4'-P energy: -21.054
tors. eta vs tors. theta energy: -42.740
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: 5, replica: 9
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -490.608377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.608377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.117214 (E_RNA)
where:
Base-Base interactions energy: -343.905
where: short stacking energy: -140.822
Base-Backbone interact. energy: -0.526
local terms energy: -146.685926
where:
bonds (distance) C4'-P energy: -27.691
bonds (distance) P-C4' energy: -34.347
flat angles C4'-P-C4' energy: -29.342
flat angles P-C4'-P energy: -15.709
tors. eta vs tors. theta energy: -39.597
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: 6
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -480.727062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.727062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.140267 (E_RNA)
where:
Base-Base interactions energy: -344.467
where: short stacking energy: -130.143
Base-Backbone interact. energy: 0.910
local terms energy: -137.582840
where:
bonds (distance) C4'-P energy: -31.780
bonds (distance) P-C4' energy: -26.326
flat angles C4'-P-C4' energy: -29.950
flat angles P-C4'-P energy: -15.050
tors. eta vs tors. theta energy: -34.478
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: 10
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -447.474695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.474695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.668780 (E_RNA)
where:
Base-Base interactions energy: -314.279
where: short stacking energy: -121.183
Base-Backbone interact. energy: 0.524
local terms energy: -133.913704
where:
bonds (distance) C4'-P energy: -29.230
bonds (distance) P-C4' energy: -31.247
flat angles C4'-P-C4' energy: -24.329
flat angles P-C4'-P energy: -11.684
tors. eta vs tors. theta energy: -37.425
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: 8, replica: 5
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -456.724618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.724618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.299069 (E_RNA)
where:
Base-Base interactions energy: -322.213
where: short stacking energy: -127.133
Base-Backbone interact. energy: -0.100
local terms energy: -134.985780
where:
bonds (distance) C4'-P energy: -23.665
bonds (distance) P-C4' energy: -25.798
flat angles C4'-P-C4' energy: -32.950
flat angles P-C4'-P energy: -20.396
tors. eta vs tors. theta energy: -32.176
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -436.142706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.142706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.239293 (E_RNA)
where:
Base-Base interactions energy: -301.385
where: short stacking energy: -106.236
Base-Backbone interact. energy: -0.541
local terms energy: -136.313165
where:
bonds (distance) C4'-P energy: -26.056
bonds (distance) P-C4' energy: -32.558
flat angles C4'-P-C4' energy: -29.656
flat angles P-C4'-P energy: -18.170
tors. eta vs tors. theta energy: -29.873
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: 10, replica: 3
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -442.737519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.737519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.361275 (E_RNA)
where:
Base-Base interactions energy: -310.746
where: short stacking energy: -118.746
Base-Backbone interact. energy: -0.715
local terms energy: -131.900641
where:
bonds (distance) C4'-P energy: -21.812
bonds (distance) P-C4' energy: -33.615
flat angles C4'-P-C4' energy: -32.927
flat angles P-C4'-P energy: -14.637
tors. eta vs tors. theta energy: -28.910
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: 1, replica: 8
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -562.658932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.658932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.017419 (E_RNA)
where:
Base-Base interactions energy: -392.783
where: short stacking energy: -167.227
Base-Backbone interact. energy: -0.954
local terms energy: -169.280655
where:
bonds (distance) C4'-P energy: -32.477
bonds (distance) P-C4' energy: -34.829
flat angles C4'-P-C4' energy: -38.402
flat angles P-C4'-P energy: -22.733
tors. eta vs tors. theta energy: -40.840
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: 2, replica: 7
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -540.799931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.799931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.678675 (E_RNA)
where:
Base-Base interactions energy: -383.700
where: short stacking energy: -145.514
Base-Backbone interact. energy: -1.148
local terms energy: -156.830660
where:
bonds (distance) C4'-P energy: -35.006
bonds (distance) P-C4' energy: -30.182
flat angles C4'-P-C4' energy: -30.193
flat angles P-C4'-P energy: -16.921
tors. eta vs tors. theta energy: -44.528
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: 3, replica: 2
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -521.570304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.570304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.067125 (E_RNA)
where:
Base-Base interactions energy: -356.055
where: short stacking energy: -142.113
Base-Backbone interact. energy: -2.099
local terms energy: -163.913074
where:
bonds (distance) C4'-P energy: -34.993
bonds (distance) P-C4' energy: -32.431
flat angles C4'-P-C4' energy: -35.607
flat angles P-C4'-P energy: -16.861
tors. eta vs tors. theta energy: -44.021
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -526.743058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.743058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.107305 (E_RNA)
where:
Base-Base interactions energy: -355.467
where: short stacking energy: -153.810
Base-Backbone interact. energy: 0.046
local terms energy: -171.685788
where:
bonds (distance) C4'-P energy: -32.165
bonds (distance) P-C4' energy: -36.374
flat angles C4'-P-C4' energy: -34.668
flat angles P-C4'-P energy: -24.243
tors. eta vs tors. theta energy: -44.235
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: 9
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -491.273675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.273675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.889602 (E_RNA)
where:
Base-Base interactions energy: -336.709
where: short stacking energy: -137.874
Base-Backbone interact. energy: -0.632
local terms energy: -154.548908
where:
bonds (distance) C4'-P energy: -28.108
bonds (distance) P-C4' energy: -36.361
flat angles C4'-P-C4' energy: -26.537
flat angles P-C4'-P energy: -27.953
tors. eta vs tors. theta energy: -35.590
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -454.542828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.542828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.065114 (E_RNA)
where:
Base-Base interactions energy: -309.794
where: short stacking energy: -113.682
Base-Backbone interact. energy: 0.091
local terms energy: -145.362309
where:
bonds (distance) C4'-P energy: -23.473
bonds (distance) P-C4' energy: -37.933
flat angles C4'-P-C4' energy: -31.349
flat angles P-C4'-P energy: -22.716
tors. eta vs tors. theta energy: -29.893
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: 5
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -485.950119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.950119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.479186 (E_RNA)
where:
Base-Base interactions energy: -329.277
where: short stacking energy: -136.194
Base-Backbone interact. energy: 6.242
local terms energy: -163.444629
where:
bonds (distance) C4'-P energy: -33.834
bonds (distance) P-C4' energy: -32.350
flat angles C4'-P-C4' energy: -36.059
flat angles P-C4'-P energy: -18.859
tors. eta vs tors. theta energy: -42.343
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: 466
Temperature: 1.250000
Total energy: -451.245222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.245222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.570941 (E_RNA)
where:
Base-Base interactions energy: -309.894
where: short stacking energy: -120.557
Base-Backbone interact. energy: -1.368
local terms energy: -140.309676
where:
bonds (distance) C4'-P energy: -22.457
bonds (distance) P-C4' energy: -29.655
flat angles C4'-P-C4' energy: -33.654
flat angles P-C4'-P energy: -20.372
tors. eta vs tors. theta energy: -34.172
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: 4
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -456.946355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.946355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.573889 (E_RNA)
where:
Base-Base interactions energy: -317.755
where: short stacking energy: -122.170
Base-Backbone interact. energy: -0.939
local terms energy: -138.880171
where:
bonds (distance) C4'-P energy: -25.859
bonds (distance) P-C4' energy: -28.300
flat angles C4'-P-C4' energy: -27.345
flat angles P-C4'-P energy: -19.950
tors. eta vs tors. theta energy: -37.427
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: 10, replica: 3
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -425.571091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.571091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.310724 (E_RNA)
where:
Base-Base interactions energy: -298.093
where: short stacking energy: -115.305
Base-Backbone interact. energy: -0.410
local terms energy: -132.807230
where:
bonds (distance) C4'-P energy: -21.558
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -30.123
flat angles P-C4'-P energy: -20.422
tors. eta vs tors. theta energy: -31.182
Dist. restrs. and SS energy: 5.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -564.205137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.205137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.795522 (E_RNA)
where:
Base-Base interactions energy: -396.057
where: short stacking energy: -160.000
Base-Backbone interact. energy: -1.309
local terms energy: -167.429727
where:
bonds (distance) C4'-P energy: -33.296
bonds (distance) P-C4' energy: -34.844
flat angles C4'-P-C4' energy: -37.651
flat angles P-C4'-P energy: -19.687
tors. eta vs tors. theta energy: -41.951
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -533.916753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.916753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.344997 (E_RNA)
where:
Base-Base interactions energy: -362.569
where: short stacking energy: -145.714
Base-Backbone interact. energy: -0.120
local terms energy: -171.656137
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -37.990
flat angles C4'-P-C4' energy: -37.009
flat angles P-C4'-P energy: -27.437
tors. eta vs tors. theta energy: -42.149
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: 2
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -511.800122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.800122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.024074 (E_RNA)
where:
Base-Base interactions energy: -355.246
where: short stacking energy: -144.673
Base-Backbone interact. energy: -1.025
local terms energy: -155.752759
where:
bonds (distance) C4'-P energy: -31.586
bonds (distance) P-C4' energy: -29.341
flat angles C4'-P-C4' energy: -34.764
flat angles P-C4'-P energy: -20.421
tors. eta vs tors. theta energy: -39.640
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: 1
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -510.059413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.059413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.290373 (E_RNA)
where:
Base-Base interactions energy: -335.790
where: short stacking energy: -136.174
Base-Backbone interact. energy: -0.590
local terms energy: -173.911116
where:
bonds (distance) C4'-P energy: -33.078
bonds (distance) P-C4' energy: -36.673
flat angles C4'-P-C4' energy: -32.582
flat angles P-C4'-P energy: -27.907
tors. eta vs tors. theta energy: -43.671
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -505.244772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.244772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.467525 (E_RNA)
where:
Base-Base interactions energy: -337.493
where: short stacking energy: -129.456
Base-Backbone interact. energy: 0.054
local terms energy: -168.028790
where:
bonds (distance) C4'-P energy: -36.145
bonds (distance) P-C4' energy: -33.671
flat angles C4'-P-C4' energy: -33.335
flat angles P-C4'-P energy: -21.314
tors. eta vs tors. theta energy: -43.564
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: 5
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -481.934727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.934727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.692129 (E_RNA)
where:
Base-Base interactions energy: -333.423
where: short stacking energy: -139.375
Base-Backbone interact. energy: -1.396
local terms energy: -147.873245
where:
bonds (distance) C4'-P energy: -27.679
bonds (distance) P-C4' energy: -34.721
flat angles C4'-P-C4' energy: -35.315
flat angles P-C4'-P energy: -15.621
tors. eta vs tors. theta energy: -34.538
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -454.310380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.310380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.879224 (E_RNA)
where:
Base-Base interactions energy: -311.431
where: short stacking energy: -113.082
Base-Backbone interact. energy: -0.447
local terms energy: -144.000601
where:
bonds (distance) C4'-P energy: -32.274
bonds (distance) P-C4' energy: -31.723
flat angles C4'-P-C4' energy: -29.748
flat angles P-C4'-P energy: -20.502
tors. eta vs tors. theta energy: -29.754
Dist. restrs. and SS energy: 1.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -429.805946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.805946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.468008 (E_RNA)
where:
Base-Base interactions energy: -300.487
where: short stacking energy: -113.790
Base-Backbone interact. energy: -0.337
local terms energy: -129.644161
where:
bonds (distance) C4'-P energy: -27.347
bonds (distance) P-C4' energy: -19.615
flat angles C4'-P-C4' energy: -28.771
flat angles P-C4'-P energy: -21.437
tors. eta vs tors. theta energy: -32.474
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -450.693516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.693516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.975807 (E_RNA)
where:
Base-Base interactions energy: -307.691
where: short stacking energy: -124.372
Base-Backbone interact. energy: -0.647
local terms energy: -142.637903
where:
bonds (distance) C4'-P energy: -29.082
bonds (distance) P-C4' energy: -27.176
flat angles C4'-P-C4' energy: -22.461
flat angles P-C4'-P energy: -27.403
tors. eta vs tors. theta energy: -36.517
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: 10, replica: 3
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -412.184215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.184215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.380565 (E_RNA)
where:
Base-Base interactions energy: -287.412
where: short stacking energy: -125.703
Base-Backbone interact. energy: -0.518
local terms energy: -138.450844
where:
bonds (distance) C4'-P energy: -30.270
bonds (distance) P-C4' energy: -20.066
flat angles C4'-P-C4' energy: -31.168
flat angles P-C4'-P energy: -25.411
tors. eta vs tors. theta energy: -31.536
Dist. restrs. and SS energy: 14.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -540.806849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.806849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.878190 (E_RNA)
where:
Base-Base interactions energy: -375.224
where: short stacking energy: -153.912
Base-Backbone interact. energy: -0.953
local terms energy: -164.700665
where:
bonds (distance) C4'-P energy: -29.552
bonds (distance) P-C4' energy: -33.535
flat angles C4'-P-C4' energy: -36.267
flat angles P-C4'-P energy: -22.184
tors. eta vs tors. theta energy: -43.161
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: 2, replica: 8
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -542.927866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.927866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.247763 (E_RNA)
where:
Base-Base interactions energy: -366.226
where: short stacking energy: -150.964
Base-Backbone interact. energy: -1.301
local terms energy: -175.720357
where:
bonds (distance) C4'-P energy: -34.412
bonds (distance) P-C4' energy: -34.507
flat angles C4'-P-C4' energy: -41.096
flat angles P-C4'-P energy: -18.861
tors. eta vs tors. theta energy: -46.845
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -525.250221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.250221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.545230 (E_RNA)
where:
Base-Base interactions energy: -359.377
where: short stacking energy: -150.907
Base-Backbone interact. energy: -1.938
local terms energy: -164.229907
where:
bonds (distance) C4'-P energy: -27.170
bonds (distance) P-C4' energy: -32.887
flat angles C4'-P-C4' energy: -31.294
flat angles P-C4'-P energy: -29.149
tors. eta vs tors. theta energy: -43.730
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: 1
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -498.483918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.483918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.980692 (E_RNA)
where:
Base-Base interactions energy: -341.084
where: short stacking energy: -127.484
Base-Backbone interact. energy: 0.223
local terms energy: -158.120545
where:
bonds (distance) C4'-P energy: -31.116
bonds (distance) P-C4' energy: -33.664
flat angles C4'-P-C4' energy: -30.588
flat angles P-C4'-P energy: -27.613
tors. eta vs tors. theta energy: -35.140
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: 9
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -505.885517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.885517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.465646 (E_RNA)
where:
Base-Base interactions energy: -342.033
where: short stacking energy: -147.704
Base-Backbone interact. energy: -1.089
local terms energy: -163.343519
where:
bonds (distance) C4'-P energy: -31.477
bonds (distance) P-C4' energy: -30.916
flat angles C4'-P-C4' energy: -32.969
flat angles P-C4'-P energy: -23.138
tors. eta vs tors. theta energy: -44.843
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: 5
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -479.610823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.610823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.891533 (E_RNA)
where:
Base-Base interactions energy: -337.920
where: short stacking energy: -124.194
Base-Backbone interact. energy: -0.915
local terms energy: -141.055821
where:
bonds (distance) C4'-P energy: -32.252
bonds (distance) P-C4' energy: -29.268
flat angles C4'-P-C4' energy: -29.995
flat angles P-C4'-P energy: -17.928
tors. eta vs tors. theta energy: -31.613
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: 7, replica: 6
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -472.264977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.264977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.967874 (E_RNA)
where:
Base-Base interactions energy: -329.474
where: short stacking energy: -136.071
Base-Backbone interact. energy: -0.239
local terms energy: -143.254878
where:
bonds (distance) C4'-P energy: -30.021
bonds (distance) P-C4' energy: -33.162
flat angles C4'-P-C4' energy: -30.811
flat angles P-C4'-P energy: -18.100
tors. eta vs tors. theta energy: -31.161
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: 10
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -459.981296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.981296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.160583 (E_RNA)
where:
Base-Base interactions energy: -318.962
where: short stacking energy: -122.499
Base-Backbone interact. energy: -0.720
local terms energy: -140.478739
where:
bonds (distance) C4'-P energy: -28.431
bonds (distance) P-C4' energy: -30.716
flat angles C4'-P-C4' energy: -27.441
flat angles P-C4'-P energy: -21.329
tors. eta vs tors. theta energy: -32.561
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: 9, replica: 3
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -447.620638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.620638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.976285 (E_RNA)
where:
Base-Base interactions energy: -315.494
where: short stacking energy: -123.650
Base-Backbone interact. energy: 3.285
local terms energy: -135.767004
where:
bonds (distance) C4'-P energy: -23.482
bonds (distance) P-C4' energy: -26.540
flat angles C4'-P-C4' energy: -34.233
flat angles P-C4'-P energy: -16.991
tors. eta vs tors. theta energy: -34.520
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: 4
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -397.687810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.687810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.997494 (E_RNA)
where:
Base-Base interactions energy: -278.629
where: short stacking energy: -106.793
Base-Backbone interact. energy: -0.211
local terms energy: -120.158027
where:
bonds (distance) C4'-P energy: -25.282
bonds (distance) P-C4' energy: -28.397
flat angles C4'-P-C4' energy: -30.913
flat angles P-C4'-P energy: -5.574
tors. eta vs tors. theta energy: -29.993
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -545.749350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.749350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.326954 (E_RNA)
where:
Base-Base interactions energy: -377.214
where: short stacking energy: -146.057
Base-Backbone interact. energy: -2.355
local terms energy: -166.757960
where:
bonds (distance) C4'-P energy: -32.973
bonds (distance) P-C4' energy: -33.493
flat angles C4'-P-C4' energy: -38.021
flat angles P-C4'-P energy: -24.115
tors. eta vs tors. theta energy: -38.156
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -543.520275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.520275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.356969 (E_RNA)
where:
Base-Base interactions energy: -370.032
where: short stacking energy: -155.307
Base-Backbone interact. energy: -0.537
local terms energy: -173.788018
where:
bonds (distance) C4'-P energy: -32.027
bonds (distance) P-C4' energy: -34.459
flat angles C4'-P-C4' energy: -35.385
flat angles P-C4'-P energy: -28.710
tors. eta vs tors. theta energy: -43.207
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -516.501772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.501772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.788410 (E_RNA)
where:
Base-Base interactions energy: -359.880
where: short stacking energy: -150.830
Base-Backbone interact. energy: -0.965
local terms energy: -155.943488
where:
bonds (distance) C4'-P energy: -36.024
bonds (distance) P-C4' energy: -28.798
flat angles C4'-P-C4' energy: -34.714
flat angles P-C4'-P energy: -22.355
tors. eta vs tors. theta energy: -34.052
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -506.376860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.376860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.184903 (E_RNA)
where:
Base-Base interactions energy: -345.341
where: short stacking energy: -145.238
Base-Backbone interact. energy: -0.374
local terms energy: -161.469838
where:
bonds (distance) C4'-P energy: -31.523
bonds (distance) P-C4' energy: -27.369
flat angles C4'-P-C4' energy: -37.387
flat angles P-C4'-P energy: -23.800
tors. eta vs tors. theta energy: -41.391
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: 5, replica: 1
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -485.532211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.532211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.787539 (E_RNA)
where:
Base-Base interactions energy: -340.342
where: short stacking energy: -129.543
Base-Backbone interact. energy: -0.908
local terms energy: -144.538446
where:
bonds (distance) C4'-P energy: -26.646
bonds (distance) P-C4' energy: -39.075
flat angles C4'-P-C4' energy: -26.547
flat angles P-C4'-P energy: -18.043
tors. eta vs tors. theta energy: -34.227
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: 6, replica: 6
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -485.899520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.899520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.748999 (E_RNA)
where:
Base-Base interactions energy: -329.434
where: short stacking energy: -132.818
Base-Backbone interact. energy: -2.032
local terms energy: -155.282869
where:
bonds (distance) C4'-P energy: -32.176
bonds (distance) P-C4' energy: -27.468
flat angles C4'-P-C4' energy: -33.743
flat angles P-C4'-P energy: -20.995
tors. eta vs tors. theta energy: -40.900
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -459.153481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.153481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.857403 (E_RNA)
where:
Base-Base interactions energy: -310.632
where: short stacking energy: -111.924
Base-Backbone interact. energy: -1.913
local terms energy: -147.312687
where:
bonds (distance) C4'-P energy: -31.580
bonds (distance) P-C4' energy: -26.855
flat angles C4'-P-C4' energy: -29.838
flat angles P-C4'-P energy: -23.848
tors. eta vs tors. theta energy: -35.192
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: 8, replica: 10
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -454.325009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.325009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.491602 (E_RNA)
where:
Base-Base interactions energy: -320.651
where: short stacking energy: -129.651
Base-Backbone interact. energy: -0.305
local terms energy: -133.535447
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -22.275
flat angles C4'-P-C4' energy: -28.459
flat angles P-C4'-P energy: -16.991
tors. eta vs tors. theta energy: -38.110
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: 3
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -457.694928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.694928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.376419 (E_RNA)
where:
Base-Base interactions energy: -325.487
where: short stacking energy: -139.455
Base-Backbone interact. energy: 1.063
local terms energy: -133.952262
where:
bonds (distance) C4'-P energy: -17.981
bonds (distance) P-C4' energy: -31.659
flat angles C4'-P-C4' energy: -31.645
flat angles P-C4'-P energy: -14.471
tors. eta vs tors. theta energy: -38.196
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -413.940499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.940499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.697454 (E_RNA)
where:
Base-Base interactions energy: -281.832
where: short stacking energy: -110.911
Base-Backbone interact. energy: -0.569
local terms energy: -132.297059
where:
bonds (distance) C4'-P energy: -32.774
bonds (distance) P-C4' energy: -30.729
flat angles C4'-P-C4' energy: -28.996
flat angles P-C4'-P energy: -16.262
tors. eta vs tors. theta energy: -23.536
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -542.556845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.556845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.086699 (E_RNA)
where:
Base-Base interactions energy: -375.861
where: short stacking energy: -152.654
Base-Backbone interact. energy: -0.030
local terms energy: -167.195910
where:
bonds (distance) C4'-P energy: -26.311
bonds (distance) P-C4' energy: -38.536
flat angles C4'-P-C4' energy: -38.434
flat angles P-C4'-P energy: -22.484
tors. eta vs tors. theta energy: -41.431
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -527.703841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.703841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.080427 (E_RNA)
where:
Base-Base interactions energy: -366.303
where: short stacking energy: -148.157
Base-Backbone interact. energy: -1.887
local terms energy: -159.890443
where:
bonds (distance) C4'-P energy: -31.443
bonds (distance) P-C4' energy: -34.537
flat angles C4'-P-C4' energy: -33.794
flat angles P-C4'-P energy: -23.730
tors. eta vs tors. theta energy: -36.387
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: 2
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -513.659345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.659345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.177989 (E_RNA)
where:
Base-Base interactions energy: -341.430
where: short stacking energy: -136.730
Base-Backbone interact. energy: -0.255
local terms energy: -172.493739
where:
bonds (distance) C4'-P energy: -32.480
bonds (distance) P-C4' energy: -36.187
flat angles C4'-P-C4' energy: -37.164
flat angles P-C4'-P energy: -24.835
tors. eta vs tors. theta energy: -41.829
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -505.841815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.841815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.643564 (E_RNA)
where:
Base-Base interactions energy: -350.559
where: short stacking energy: -149.363
Base-Backbone interact. energy: -0.790
local terms energy: -155.294550
where:
bonds (distance) C4'-P energy: -27.542
bonds (distance) P-C4' energy: -28.874
flat angles C4'-P-C4' energy: -33.049
flat angles P-C4'-P energy: -23.327
tors. eta vs tors. theta energy: -42.504
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -485.154342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.154342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.278493 (E_RNA)
where:
Base-Base interactions energy: -328.125
where: short stacking energy: -134.290
Base-Backbone interact. energy: -0.335
local terms energy: -156.818126
where:
bonds (distance) C4'-P energy: -36.133
bonds (distance) P-C4' energy: -33.618
flat angles C4'-P-C4' energy: -32.344
flat angles P-C4'-P energy: -18.666
tors. eta vs tors. theta energy: -36.057
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -481.985466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.985466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.437805 (E_RNA)
where:
Base-Base interactions energy: -334.339
where: short stacking energy: -121.266
Base-Backbone interact. energy: -0.296
local terms energy: -147.802493
where:
bonds (distance) C4'-P energy: -28.965
bonds (distance) P-C4' energy: -22.607
flat angles C4'-P-C4' energy: -29.376
flat angles P-C4'-P energy: -27.697
tors. eta vs tors. theta energy: -39.158
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: 10
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -469.866503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.866503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.189076 (E_RNA)
where:
Base-Base interactions energy: -333.277
where: short stacking energy: -128.134
Base-Backbone interact. energy: -0.433
local terms energy: -136.478800
where:
bonds (distance) C4'-P energy: -21.514
bonds (distance) P-C4' energy: -31.319
flat angles C4'-P-C4' energy: -33.645
flat angles P-C4'-P energy: -14.308
tors. eta vs tors. theta energy: -35.692
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: 5
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -445.545620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.545620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.260576 (E_RNA)
where:
Base-Base interactions energy: -301.898
where: short stacking energy: -119.018
Base-Backbone interact. energy: 0.221
local terms energy: -144.583689
where:
bonds (distance) C4'-P energy: -24.324
bonds (distance) P-C4' energy: -39.634
flat angles C4'-P-C4' energy: -28.892
flat angles P-C4'-P energy: -21.140
tors. eta vs tors. theta energy: -30.594
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -445.514826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.514826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.929614 (E_RNA)
where:
Base-Base interactions energy: -318.923
where: short stacking energy: -114.419
Base-Backbone interact. energy: 0.950
local terms energy: -127.956287
where:
bonds (distance) C4'-P energy: -30.913
bonds (distance) P-C4' energy: -25.078
flat angles C4'-P-C4' energy: -28.665
flat angles P-C4'-P energy: -13.595
tors. eta vs tors. theta energy: -29.705
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -437.553347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.553347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.146784 (E_RNA)
where:
Base-Base interactions energy: -319.187
where: short stacking energy: -124.252
Base-Backbone interact. energy: -0.398
local terms energy: -118.561637
where:
bonds (distance) C4'-P energy: -24.069
bonds (distance) P-C4' energy: -26.804
flat angles C4'-P-C4' energy: -22.818
flat angles P-C4'-P energy: -9.792
tors. eta vs tors. theta energy: -35.080
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -543.510701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.510701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.128477 (E_RNA)
where:
Base-Base interactions energy: -371.332
where: short stacking energy: -149.220
Base-Backbone interact. energy: -0.829
local terms energy: -171.967384
where:
bonds (distance) C4'-P energy: -36.869
bonds (distance) P-C4' energy: -31.730
flat angles C4'-P-C4' energy: -33.501
flat angles P-C4'-P energy: -27.948
tors. eta vs tors. theta energy: -41.920
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -543.559898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.559898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.740068 (E_RNA)
where:
Base-Base interactions energy: -384.843
where: short stacking energy: -147.469
Base-Backbone interact. energy: -0.264
local terms energy: -158.632915
where:
bonds (distance) C4'-P energy: -30.385
bonds (distance) P-C4' energy: -31.604
flat angles C4'-P-C4' energy: -34.933
flat angles P-C4'-P energy: -18.782
tors. eta vs tors. theta energy: -42.928
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: 7
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -513.249018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.249018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.496687 (E_RNA)
where:
Base-Base interactions energy: -351.609
where: short stacking energy: -145.347
Base-Backbone interact. energy: -0.520
local terms energy: -161.368564
where:
bonds (distance) C4'-P energy: -36.327
bonds (distance) P-C4' energy: -36.265
flat angles C4'-P-C4' energy: -32.283
flat angles P-C4'-P energy: -14.850
tors. eta vs tors. theta energy: -41.644
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -496.805020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.805020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.978289 (E_RNA)
where:
Base-Base interactions energy: -348.736
where: short stacking energy: -144.099
Base-Backbone interact. energy: -0.426
local terms energy: -147.816602
where:
bonds (distance) C4'-P energy: -33.477
bonds (distance) P-C4' energy: -29.628
flat angles C4'-P-C4' energy: -33.773
flat angles P-C4'-P energy: -11.511
tors. eta vs tors. theta energy: -39.427
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -530.190075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.190075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.773351 (E_RNA)
where:
Base-Base interactions energy: -363.656
where: short stacking energy: -146.618
Base-Backbone interact. energy: -0.202
local terms energy: -166.915658
where:
bonds (distance) C4'-P energy: -32.396
bonds (distance) P-C4' energy: -32.251
flat angles C4'-P-C4' energy: -34.846
flat angles P-C4'-P energy: -27.645
tors. eta vs tors. theta energy: -39.777
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: 6, replica: 10
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -479.806611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.806611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.825574 (E_RNA)
where:
Base-Base interactions energy: -331.123
where: short stacking energy: -131.672
Base-Backbone interact. energy: -0.338
local terms energy: -149.364876
where:
bonds (distance) C4'-P energy: -21.960
bonds (distance) P-C4' energy: -33.810
flat angles C4'-P-C4' energy: -33.655
flat angles P-C4'-P energy: -21.617
tors. eta vs tors. theta energy: -38.323
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -485.280955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.280955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.474115 (E_RNA)
where:
Base-Base interactions energy: -323.936
where: short stacking energy: -140.425
Base-Backbone interact. energy: -0.508
local terms energy: -162.029363
where:
bonds (distance) C4'-P energy: -36.629
bonds (distance) P-C4' energy: -27.143
flat angles C4'-P-C4' energy: -36.776
flat angles P-C4'-P energy: -17.825
tors. eta vs tors. theta energy: -43.656
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -450.847536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.847536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.563698 (E_RNA)
where:
Base-Base interactions energy: -317.067
where: short stacking energy: -128.902
Base-Backbone interact. energy: 0.109
local terms energy: -134.605154
where:
bonds (distance) C4'-P energy: -25.001
bonds (distance) P-C4' energy: -28.403
flat angles C4'-P-C4' energy: -23.484
flat angles P-C4'-P energy: -19.982
tors. eta vs tors. theta energy: -37.735
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -437.871531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.871531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.070795 (E_RNA)
where:
Base-Base interactions energy: -307.943
where: short stacking energy: -116.581
Base-Backbone interact. energy: -0.240
local terms energy: -131.887329
where:
bonds (distance) C4'-P energy: -19.711
bonds (distance) P-C4' energy: -33.623
flat angles C4'-P-C4' energy: -34.205
flat angles P-C4'-P energy: -17.244
tors. eta vs tors. theta energy: -27.104
Dist. restrs. and SS energy: 2.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -445.403722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.403722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.803056 (E_RNA)
where:
Base-Base interactions energy: -308.639
where: short stacking energy: -122.976
Base-Backbone interact. energy: 0.074
local terms energy: -137.237441
where:
bonds (distance) C4'-P energy: -29.345
bonds (distance) P-C4' energy: -29.285
flat angles C4'-P-C4' energy: -23.281
flat angles P-C4'-P energy: -21.834
tors. eta vs tors. theta energy: -33.493
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: 2
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -547.442532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.442532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.669143 (E_RNA)
where:
Base-Base interactions energy: -376.126
where: short stacking energy: -150.005
Base-Backbone interact. energy: -1.396
local terms energy: -170.147843
where:
bonds (distance) C4'-P energy: -36.108
bonds (distance) P-C4' energy: -36.361
flat angles C4'-P-C4' energy: -34.683
flat angles P-C4'-P energy: -22.832
tors. eta vs tors. theta energy: -40.164
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: 8
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -534.189394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.189394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.533562 (E_RNA)
where:
Base-Base interactions energy: -369.415
where: short stacking energy: -157.319
Base-Backbone interact. energy: -1.349
local terms energy: -163.768800
where:
bonds (distance) C4'-P energy: -27.544
bonds (distance) P-C4' energy: -30.065
flat angles C4'-P-C4' energy: -38.632
flat angles P-C4'-P energy: -21.827
tors. eta vs tors. theta energy: -45.701
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -523.652932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.652932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.370980 (E_RNA)
where:
Base-Base interactions energy: -360.052
where: short stacking energy: -140.160
Base-Backbone interact. energy: 0.709
local terms energy: -165.027842
where:
bonds (distance) C4'-P energy: -29.763
bonds (distance) P-C4' energy: -33.795
flat angles C4'-P-C4' energy: -35.110
flat angles P-C4'-P energy: -24.602
tors. eta vs tors. theta energy: -41.759
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -502.097204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.097204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.695727 (E_RNA)
where:
Base-Base interactions energy: -356.108
where: short stacking energy: -145.192
Base-Backbone interact. energy: 4.369
local terms energy: -150.957347
where:
bonds (distance) C4'-P energy: -39.641
bonds (distance) P-C4' energy: -26.168
flat angles C4'-P-C4' energy: -32.246
flat angles P-C4'-P energy: -17.229
tors. eta vs tors. theta energy: -35.673
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -490.958514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.958514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.991205 (E_RNA)
where:
Base-Base interactions energy: -341.863
where: short stacking energy: -129.262
Base-Backbone interact. energy: -2.088
local terms energy: -147.040044
where:
bonds (distance) C4'-P energy: -27.731
bonds (distance) P-C4' energy: -33.709
flat angles C4'-P-C4' energy: -23.719
flat angles P-C4'-P energy: -16.824
tors. eta vs tors. theta energy: -45.058
Dist. restrs. and SS energy: 0.033 (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: 9
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -470.606434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.606434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.390073 (E_RNA)
where:
Base-Base interactions energy: -325.694
where: short stacking energy: -128.223
Base-Backbone interact. energy: -0.151
local terms energy: -145.544793
where:
bonds (distance) C4'-P energy: -29.350
bonds (distance) P-C4' energy: -28.025
flat angles C4'-P-C4' energy: -37.037
flat angles P-C4'-P energy: -23.117
tors. eta vs tors. theta energy: -28.016
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -501.752288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.752288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.229142 (E_RNA)
where:
Base-Base interactions energy: -344.577
where: short stacking energy: -134.640
Base-Backbone interact. energy: -0.442
local terms energy: -157.209723
where:
bonds (distance) C4'-P energy: -31.793
bonds (distance) P-C4' energy: -31.268
flat angles C4'-P-C4' energy: -32.758
flat angles P-C4'-P energy: -20.778
tors. eta vs tors. theta energy: -40.612
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: 8, replica: 4
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -438.287426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.287426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.953555 (E_RNA)
where:
Base-Base interactions energy: -305.393
where: short stacking energy: -108.634
Base-Backbone interact. energy: -0.783
local terms energy: -132.777646
where:
bonds (distance) C4'-P energy: -28.489
bonds (distance) P-C4' energy: -31.831
flat angles C4'-P-C4' energy: -23.366
flat angles P-C4'-P energy: -18.922
tors. eta vs tors. theta energy: -30.170
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -453.317061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.317061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.274752 (E_RNA)
where:
Base-Base interactions energy: -314.469
where: short stacking energy: -134.586
Base-Backbone interact. energy: -0.307
local terms energy: -139.498153
where:
bonds (distance) C4'-P energy: -29.993
bonds (distance) P-C4' energy: -20.543
flat angles C4'-P-C4' energy: -31.684
flat angles P-C4'-P energy: -21.781
tors. eta vs tors. theta energy: -35.496
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -419.278626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.278626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.540450 (E_RNA)
where:
Base-Base interactions energy: -290.058
where: short stacking energy: -105.558
Base-Backbone interact. energy: -0.557
local terms energy: -129.924754
where:
bonds (distance) C4'-P energy: -25.299
bonds (distance) P-C4' energy: -24.152
flat angles C4'-P-C4' energy: -28.060
flat angles P-C4'-P energy: -21.080
tors. eta vs tors. theta energy: -31.333
Dist. restrs. and SS energy: 1.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -542.245835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.245835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.381673 (E_RNA)
where:
Base-Base interactions energy: -379.709
where: short stacking energy: -148.533
Base-Backbone interact. energy: -1.279
local terms energy: -161.393896
where:
bonds (distance) C4'-P energy: -27.174
bonds (distance) P-C4' energy: -32.283
flat angles C4'-P-C4' energy: -37.292
flat angles P-C4'-P energy: -23.952
tors. eta vs tors. theta energy: -40.693
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: 473
Temperature: 0.950000
Total energy: -532.552290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.552290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.653694 (E_RNA)
where:
Base-Base interactions energy: -378.878
where: short stacking energy: -146.858
Base-Backbone interact. energy: 0.993
local terms energy: -154.768248
where:
bonds (distance) C4'-P energy: -27.523
bonds (distance) P-C4' energy: -32.365
flat angles C4'-P-C4' energy: -34.340
flat angles P-C4'-P energy: -18.780
tors. eta vs tors. theta energy: -41.760
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: 8
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -527.114606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.114606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.401449 (E_RNA)
where:
Base-Base interactions energy: -363.528
where: short stacking energy: -149.543
Base-Backbone interact. energy: -0.836
local terms energy: -163.037867
where:
bonds (distance) C4'-P energy: -25.355
bonds (distance) P-C4' energy: -33.600
flat angles C4'-P-C4' energy: -35.947
flat angles P-C4'-P energy: -23.370
tors. eta vs tors. theta energy: -44.765
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -508.180739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.180739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.249970 (E_RNA)
where:
Base-Base interactions energy: -350.110
where: short stacking energy: -141.798
Base-Backbone interact. energy: -0.267
local terms energy: -157.872917
where:
bonds (distance) C4'-P energy: -30.108
bonds (distance) P-C4' energy: -25.741
flat angles C4'-P-C4' energy: -36.644
flat angles P-C4'-P energy: -26.124
tors. eta vs tors. theta energy: -39.257
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: 5, replica: 10
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -461.289560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.289560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.535787 (E_RNA)
where:
Base-Base interactions energy: -321.776
where: short stacking energy: -125.852
Base-Backbone interact. energy: -0.318
local terms energy: -139.441550
where:
bonds (distance) C4'-P energy: -27.969
bonds (distance) P-C4' energy: -31.565
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -15.187
tors. eta vs tors. theta energy: -36.404
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -460.330721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.330721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.507726 (E_RNA)
where:
Base-Base interactions energy: -322.220
where: short stacking energy: -118.524
Base-Backbone interact. energy: -0.715
local terms energy: -138.573329
where:
bonds (distance) C4'-P energy: -30.987
bonds (distance) P-C4' energy: -30.276
flat angles C4'-P-C4' energy: -33.065
flat angles P-C4'-P energy: -15.997
tors. eta vs tors. theta energy: -28.247
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: 7, replica: 1
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -464.307863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.307863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.445697 (E_RNA)
where:
Base-Base interactions energy: -322.780
where: short stacking energy: -122.928
Base-Backbone interact. energy: -1.008
local terms energy: -140.657889
where:
bonds (distance) C4'-P energy: -29.644
bonds (distance) P-C4' energy: -28.916
flat angles C4'-P-C4' energy: -27.644
flat angles P-C4'-P energy: -15.908
tors. eta vs tors. theta energy: -38.546
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: 3
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -475.596742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.596742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.049734 (E_RNA)
where:
Base-Base interactions energy: -338.412
where: short stacking energy: -148.312
Base-Backbone interact. energy: -0.851
local terms energy: -136.786404
where:
bonds (distance) C4'-P energy: -21.330
bonds (distance) P-C4' energy: -23.249
flat angles C4'-P-C4' energy: -33.102
flat angles P-C4'-P energy: -18.887
tors. eta vs tors. theta energy: -40.219
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: 4
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -445.805628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.805628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.411792 (E_RNA)
where:
Base-Base interactions energy: -315.153
where: short stacking energy: -133.944
Base-Backbone interact. energy: -0.725
local terms energy: -130.533844
where:
bonds (distance) C4'-P energy: -22.824
bonds (distance) P-C4' energy: -27.297
flat angles C4'-P-C4' energy: -24.354
flat angles P-C4'-P energy: -20.935
tors. eta vs tors. theta energy: -35.125
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: 5
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -420.911471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.911471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.288796 (E_RNA)
where:
Base-Base interactions energy: -297.131
where: short stacking energy: -114.024
Base-Backbone interact. energy: -0.703
local terms energy: -123.455545
where:
bonds (distance) C4'-P energy: -27.523
bonds (distance) P-C4' energy: -22.753
flat angles C4'-P-C4' energy: -30.442
flat angles P-C4'-P energy: -16.404
tors. eta vs tors. theta energy: -26.333
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -534.673557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.673557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.505696 (E_RNA)
where:
Base-Base interactions energy: -371.572
where: short stacking energy: -150.787
Base-Backbone interact. energy: 0.189
local terms energy: -164.123106
where:
bonds (distance) C4'-P energy: -32.733
bonds (distance) P-C4' energy: -28.925
flat angles C4'-P-C4' energy: -37.340
flat angles P-C4'-P energy: -24.678
tors. eta vs tors. theta energy: -40.447
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: 2
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -539.877313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.877313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.916791 (E_RNA)
where:
Base-Base interactions energy: -370.158
where: short stacking energy: -144.849
Base-Backbone interact. energy: -0.359
local terms energy: -169.399630
where:
bonds (distance) C4'-P energy: -33.023
bonds (distance) P-C4' energy: -34.445
flat angles C4'-P-C4' energy: -34.792
flat angles P-C4'-P energy: -27.539
tors. eta vs tors. theta energy: -39.600
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: 3, replica: 8
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -529.700528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.700528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.969507 (E_RNA)
where:
Base-Base interactions energy: -359.334
where: short stacking energy: -150.725
Base-Backbone interact. energy: -0.614
local terms energy: -170.021016
where:
bonds (distance) C4'-P energy: -30.481
bonds (distance) P-C4' energy: -35.307
flat angles C4'-P-C4' energy: -33.786
flat angles P-C4'-P energy: -24.145
tors. eta vs tors. theta energy: -46.302
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -522.999546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.999546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.151306 (E_RNA)
where:
Base-Base interactions energy: -346.056
where: short stacking energy: -148.150
Base-Backbone interact. energy: -0.191
local terms energy: -176.903973
where:
bonds (distance) C4'-P energy: -33.117
bonds (distance) P-C4' energy: -38.864
flat angles C4'-P-C4' energy: -34.938
flat angles P-C4'-P energy: -26.360
tors. eta vs tors. theta energy: -43.625
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: 5, replica: 10
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -498.531787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.531787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.677449 (E_RNA)
where:
Base-Base interactions energy: -346.735
where: short stacking energy: -145.089
Base-Backbone interact. energy: -0.783
local terms energy: -151.159712
where:
bonds (distance) C4'-P energy: -29.003
bonds (distance) P-C4' energy: -28.966
flat angles C4'-P-C4' energy: -37.793
flat angles P-C4'-P energy: -19.262
tors. eta vs tors. theta energy: -36.134
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: 9
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -497.676895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.676895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.365811 (E_RNA)
where:
Base-Base interactions energy: -344.175
where: short stacking energy: -132.674
Base-Backbone interact. energy: -1.164
local terms energy: -153.026477
where:
bonds (distance) C4'-P energy: -28.749
bonds (distance) P-C4' energy: -33.767
flat angles C4'-P-C4' energy: -32.402
flat angles P-C4'-P energy: -21.973
tors. eta vs tors. theta energy: -36.136
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -467.200241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.200241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.630495 (E_RNA)
where:
Base-Base interactions energy: -321.079
where: short stacking energy: -121.871
Base-Backbone interact. energy: -0.230
local terms energy: -147.321389
where:
bonds (distance) C4'-P energy: -25.511
bonds (distance) P-C4' energy: -34.483
flat angles C4'-P-C4' energy: -33.811
flat angles P-C4'-P energy: -15.648
tors. eta vs tors. theta energy: -37.868
Dist. restrs. and SS energy: 1.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -455.199983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.199983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.011496 (E_RNA)
where:
Base-Base interactions energy: -318.361
where: short stacking energy: -124.323
Base-Backbone interact. energy: -0.789
local terms energy: -136.861067
where:
bonds (distance) C4'-P energy: -24.937
bonds (distance) P-C4' energy: -26.661
flat angles C4'-P-C4' energy: -31.934
flat angles P-C4'-P energy: -25.059
tors. eta vs tors. theta energy: -28.270
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: 474
Temperature: 1.300000
Total energy: -439.887947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.887947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.700419 (E_RNA)
where:
Base-Base interactions energy: -308.597
where: short stacking energy: -120.721
Base-Backbone interact. energy: -0.235
local terms energy: -131.868234
where:
bonds (distance) C4'-P energy: -23.912
bonds (distance) P-C4' energy: -27.607
flat angles C4'-P-C4' energy: -29.096
flat angles P-C4'-P energy: -20.291
tors. eta vs tors. theta energy: -30.962
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: 5
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -415.897345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.897345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.335748 (E_RNA)
where:
Base-Base interactions energy: -297.349
where: short stacking energy: -109.095
Base-Backbone interact. energy: -0.963
local terms energy: -118.023066
where:
bonds (distance) C4'-P energy: -19.779
bonds (distance) P-C4' energy: -24.071
flat angles C4'-P-C4' energy: -31.698
flat angles P-C4'-P energy: -17.453
tors. eta vs tors. theta energy: -25.023
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: 1, replica: 7
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -552.631624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.631624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.261164 (E_RNA)
where:
Base-Base interactions energy: -384.156
where: short stacking energy: -168.207
Base-Backbone interact. energy: -1.146
local terms energy: -167.958554
where:
bonds (distance) C4'-P energy: -29.548
bonds (distance) P-C4' energy: -31.939
flat angles C4'-P-C4' energy: -36.874
flat angles P-C4'-P energy: -23.608
tors. eta vs tors. theta energy: -45.990
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: 2, replica: 8
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -534.960214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.960214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.465534 (E_RNA)
where:
Base-Base interactions energy: -371.866
where: short stacking energy: -155.237
Base-Backbone interact. energy: -0.324
local terms energy: -163.274921
where:
bonds (distance) C4'-P energy: -27.827
bonds (distance) P-C4' energy: -36.044
flat angles C4'-P-C4' energy: -38.465
flat angles P-C4'-P energy: -13.102
tors. eta vs tors. theta energy: -47.837
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: 2
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -528.877398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.877398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.250432 (E_RNA)
where:
Base-Base interactions energy: -365.309
where: short stacking energy: -140.417
Base-Backbone interact. energy: -2.064
local terms energy: -161.876899
where:
bonds (distance) C4'-P energy: -30.013
bonds (distance) P-C4' energy: -33.335
flat angles C4'-P-C4' energy: -34.362
flat angles P-C4'-P energy: -23.402
tors. eta vs tors. theta energy: -40.765
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -504.331613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.331613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.872904 (E_RNA)
where:
Base-Base interactions energy: -344.625
where: short stacking energy: -152.464
Base-Backbone interact. energy: -0.364
local terms energy: -159.883672
where:
bonds (distance) C4'-P energy: -29.164
bonds (distance) P-C4' energy: -33.192
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -24.937
tors. eta vs tors. theta energy: -41.791
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: 5, replica: 10
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -482.438244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.438244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.883239 (E_RNA)
where:
Base-Base interactions energy: -335.679
where: short stacking energy: -137.080
Base-Backbone interact. energy: -0.077
local terms energy: -147.127653
where:
bonds (distance) C4'-P energy: -29.516
bonds (distance) P-C4' energy: -32.679
flat angles C4'-P-C4' energy: -33.503
flat angles P-C4'-P energy: -16.231
tors. eta vs tors. theta energy: -35.198
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -499.243209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.243209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.969449 (E_RNA)
where:
Base-Base interactions energy: -354.004
where: short stacking energy: -138.772
Base-Backbone interact. energy: -0.740
local terms energy: -145.225911
where:
bonds (distance) C4'-P energy: -33.353
bonds (distance) P-C4' energy: -27.917
flat angles C4'-P-C4' energy: -30.640
flat angles P-C4'-P energy: -13.857
tors. eta vs tors. theta energy: -39.459
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -454.449236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.449236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.299505 (E_RNA)
where:
Base-Base interactions energy: -329.197
where: short stacking energy: -123.541
Base-Backbone interact. energy: 1.269
local terms energy: -127.371648
where:
bonds (distance) C4'-P energy: -30.039
bonds (distance) P-C4' energy: -28.296
flat angles C4'-P-C4' energy: -31.627
flat angles P-C4'-P energy: -11.421
tors. eta vs tors. theta energy: -25.988
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -465.237673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.237673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.693255 (E_RNA)
where:
Base-Base interactions energy: -328.251
where: short stacking energy: -123.394
Base-Backbone interact. energy: -0.951
local terms energy: -137.491480
where:
bonds (distance) C4'-P energy: -24.691
bonds (distance) P-C4' energy: -32.343
flat angles C4'-P-C4' energy: -26.879
flat angles P-C4'-P energy: -17.211
tors. eta vs tors. theta energy: -36.368
Dist. restrs. and SS energy: 1.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -443.867461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.867461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.392958 (E_RNA)
where:
Base-Base interactions energy: -304.676
where: short stacking energy: -113.769
Base-Backbone interact. energy: -0.055
local terms energy: -139.662177
where:
bonds (distance) C4'-P energy: -32.733
bonds (distance) P-C4' energy: -27.546
flat angles C4'-P-C4' energy: -29.340
flat angles P-C4'-P energy: -21.367
tors. eta vs tors. theta energy: -28.675
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: 10, replica: 5
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -431.181242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.181242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.435726 (E_RNA)
where:
Base-Base interactions energy: -303.632
where: short stacking energy: -114.565
Base-Backbone interact. energy: -2.339
local terms energy: -127.464540
where:
bonds (distance) C4'-P energy: -22.543
bonds (distance) P-C4' energy: -26.972
flat angles C4'-P-C4' energy: -30.690
flat angles P-C4'-P energy: -12.939
tors. eta vs tors. theta energy: -34.321
Dist. restrs. and SS energy: 2.254 (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: 8
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -561.035018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.035018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.614050 (E_RNA)
where:
Base-Base interactions energy: -387.929
where: short stacking energy: -164.555
Base-Backbone interact. energy: -0.251
local terms energy: -173.433967
where:
bonds (distance) C4'-P energy: -33.734
bonds (distance) P-C4' energy: -27.323
flat angles C4'-P-C4' energy: -36.597
flat angles P-C4'-P energy: -27.353
tors. eta vs tors. theta energy: -48.427
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -535.802979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.802979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.863973 (E_RNA)
where:
Base-Base interactions energy: -375.554
where: short stacking energy: -143.359
Base-Backbone interact. energy: 0.572
local terms energy: -160.882343
where:
bonds (distance) C4'-P energy: -33.530
bonds (distance) P-C4' energy: -36.901
flat angles C4'-P-C4' energy: -34.642
flat angles P-C4'-P energy: -18.078
tors. eta vs tors. theta energy: -37.731
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: 476
Temperature: 1.000000
Total energy: -520.284245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.284245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.463238 (E_RNA)
where:
Base-Base interactions energy: -367.391
where: short stacking energy: -152.347
Base-Backbone interact. energy: 0.419
local terms energy: -153.491465
where:
bonds (distance) C4'-P energy: -29.329
bonds (distance) P-C4' energy: -32.428
flat angles C4'-P-C4' energy: -32.845
flat angles P-C4'-P energy: -17.612
tors. eta vs tors. theta energy: -41.277
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -515.568878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.568878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.976562 (E_RNA)
where:
Base-Base interactions energy: -353.474
where: short stacking energy: -149.974
Base-Backbone interact. energy: 0.031
local terms energy: -162.533284
where:
bonds (distance) C4'-P energy: -32.468
bonds (distance) P-C4' energy: -28.643
flat angles C4'-P-C4' energy: -31.963
flat angles P-C4'-P energy: -26.557
tors. eta vs tors. theta energy: -42.902
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: 3
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -509.060898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.060898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.686249 (E_RNA)
where:
Base-Base interactions energy: -356.462
where: short stacking energy: -130.361
Base-Backbone interact. energy: -1.783
local terms energy: -151.441826
where:
bonds (distance) C4'-P energy: -31.721
bonds (distance) P-C4' energy: -29.693
flat angles C4'-P-C4' energy: -33.728
flat angles P-C4'-P energy: -16.597
tors. eta vs tors. theta energy: -39.703
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: 6, replica: 10
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -459.511747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.511747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.932130 (E_RNA)
where:
Base-Base interactions energy: -324.643
where: short stacking energy: -136.981
Base-Backbone interact. energy: 0.049
local terms energy: -135.338582
where:
bonds (distance) C4'-P energy: -22.922
bonds (distance) P-C4' energy: -27.668
flat angles C4'-P-C4' energy: -33.617
flat angles P-C4'-P energy: -16.293
tors. eta vs tors. theta energy: -34.839
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -493.181669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.181669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.462137 (E_RNA)
where:
Base-Base interactions energy: -344.249
where: short stacking energy: -138.473
Base-Backbone interact. energy: -1.543
local terms energy: -148.669362
where:
bonds (distance) C4'-P energy: -29.508
bonds (distance) P-C4' energy: -29.584
flat angles C4'-P-C4' energy: -32.350
flat angles P-C4'-P energy: -19.904
tors. eta vs tors. theta energy: -37.324
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -447.680175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.680175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.565002 (E_RNA)
where:
Base-Base interactions energy: -314.013
where: short stacking energy: -120.691
Base-Backbone interact. energy: -3.448
local terms energy: -133.104708
where:
bonds (distance) C4'-P energy: -25.563
bonds (distance) P-C4' energy: -24.990
flat angles C4'-P-C4' energy: -30.639
flat angles P-C4'-P energy: -15.707
tors. eta vs tors. theta energy: -36.205
Dist. restrs. and SS energy: 2.885 (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: 5
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -445.947240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.947240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.618815 (E_RNA)
where:
Base-Base interactions energy: -305.011
where: short stacking energy: -120.443
Base-Backbone interact. energy: -1.407
local terms energy: -140.200624
where:
bonds (distance) C4'-P energy: -25.177
bonds (distance) P-C4' energy: -28.231
flat angles C4'-P-C4' energy: -33.446
flat angles P-C4'-P energy: -21.754
tors. eta vs tors. theta energy: -31.592
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -429.156992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.156992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.388106 (E_RNA)
where:
Base-Base interactions energy: -313.468
where: short stacking energy: -116.004
Base-Backbone interact. energy: -0.158
local terms energy: -115.761969
where:
bonds (distance) C4'-P energy: -18.990
bonds (distance) P-C4' energy: -18.789
flat angles C4'-P-C4' energy: -31.880
flat angles P-C4'-P energy: -18.295
tors. eta vs tors. theta energy: -27.808
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -551.641010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.641010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.677325 (E_RNA)
where:
Base-Base interactions energy: -377.101
where: short stacking energy: -160.559
Base-Backbone interact. energy: -1.184
local terms energy: -173.392616
where:
bonds (distance) C4'-P energy: -32.080
bonds (distance) P-C4' energy: -37.317
flat angles C4'-P-C4' energy: -35.916
flat angles P-C4'-P energy: -19.629
tors. eta vs tors. theta energy: -48.451
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: 2
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -538.700311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.700311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.492260 (E_RNA)
where:
Base-Base interactions energy: -367.301
where: short stacking energy: -146.309
Base-Backbone interact. energy: -0.695
local terms energy: -171.496539
where:
bonds (distance) C4'-P energy: -34.762
bonds (distance) P-C4' energy: -33.283
flat angles C4'-P-C4' energy: -35.841
flat angles P-C4'-P energy: -23.814
tors. eta vs tors. theta energy: -43.797
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -514.972987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.972987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.211533 (E_RNA)
where:
Base-Base interactions energy: -352.099
where: short stacking energy: -151.602
Base-Backbone interact. energy: -0.387
local terms energy: -162.725621
where:
bonds (distance) C4'-P energy: -30.603
bonds (distance) P-C4' energy: -33.023
flat angles C4'-P-C4' energy: -37.878
flat angles P-C4'-P energy: -21.612
tors. eta vs tors. theta energy: -39.609
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -507.876645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.876645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.168365 (E_RNA)
where:
Base-Base interactions energy: -352.719
where: short stacking energy: -150.688
Base-Backbone interact. energy: -0.322
local terms energy: -155.126886
where:
bonds (distance) C4'-P energy: -25.615
bonds (distance) P-C4' energy: -25.525
flat angles C4'-P-C4' energy: -36.940
flat angles P-C4'-P energy: -24.177
tors. eta vs tors. theta energy: -42.869
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: 3
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -496.188096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.188096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.632930 (E_RNA)
where:
Base-Base interactions energy: -341.168
where: short stacking energy: -136.143
Base-Backbone interact. energy: -0.650
local terms energy: -154.815449
where:
bonds (distance) C4'-P energy: -27.586
bonds (distance) P-C4' energy: -33.171
flat angles C4'-P-C4' energy: -36.996
flat angles P-C4'-P energy: -24.648
tors. eta vs tors. theta energy: -32.414
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -497.650470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.650470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.884111 (E_RNA)
where:
Base-Base interactions energy: -342.788
where: short stacking energy: -131.486
Base-Backbone interact. energy: -0.966
local terms energy: -155.129775
where:
bonds (distance) C4'-P energy: -35.528
bonds (distance) P-C4' energy: -27.506
flat angles C4'-P-C4' energy: -35.788
flat angles P-C4'-P energy: -17.299
tors. eta vs tors. theta energy: -39.008
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -465.870764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.870764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.155611 (E_RNA)
where:
Base-Base interactions energy: -329.022
where: short stacking energy: -125.920
Base-Backbone interact. energy: -0.510
local terms energy: -136.623639
where:
bonds (distance) C4'-P energy: -21.519
bonds (distance) P-C4' energy: -29.681
flat angles C4'-P-C4' energy: -33.278
flat angles P-C4'-P energy: -23.824
tors. eta vs tors. theta energy: -28.321
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: 5
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -466.582000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.582000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.102830 (E_RNA)
where:
Base-Base interactions energy: -326.471
where: short stacking energy: -128.435
Base-Backbone interact. energy: -0.405
local terms energy: -141.226945
where:
bonds (distance) C4'-P energy: -20.828
bonds (distance) P-C4' energy: -34.691
flat angles C4'-P-C4' energy: -28.433
flat angles P-C4'-P energy: -20.252
tors. eta vs tors. theta energy: -37.023
Dist. restrs. and SS energy: 1.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -432.212824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.212824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.801682 (E_RNA)
where:
Base-Base interactions energy: -294.093
where: short stacking energy: -123.471
Base-Backbone interact. energy: -2.320
local terms energy: -136.388540
where:
bonds (distance) C4'-P energy: -23.650
bonds (distance) P-C4' energy: -27.561
flat angles C4'-P-C4' energy: -30.997
flat angles P-C4'-P energy: -17.734
tors. eta vs tors. theta energy: -36.447
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -426.094265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.094265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.663367 (E_RNA)
where:
Base-Base interactions energy: -291.798
where: short stacking energy: -110.910
Base-Backbone interact. energy: -1.526
local terms energy: -133.338838
where:
bonds (distance) C4'-P energy: -28.221
bonds (distance) P-C4' energy: -34.710
flat angles C4'-P-C4' energy: -23.139
flat angles P-C4'-P energy: -21.416
tors. eta vs tors. theta energy: -25.853
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: 1, replica: 8
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -557.020940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.020940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.422140 (E_RNA)
where:
Base-Base interactions energy: -381.745
where: short stacking energy: -152.885
Base-Backbone interact. energy: -1.254
local terms energy: -174.423294
where:
bonds (distance) C4'-P energy: -37.360
bonds (distance) P-C4' energy: -34.292
flat angles C4'-P-C4' energy: -34.951
flat angles P-C4'-P energy: -23.196
tors. eta vs tors. theta energy: -44.624
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -553.008617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.008617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.990416 (E_RNA)
where:
Base-Base interactions energy: -390.180
where: short stacking energy: -154.676
Base-Backbone interact. energy: -0.915
local terms energy: -162.895463
where:
bonds (distance) C4'-P energy: -30.575
bonds (distance) P-C4' energy: -35.298
flat angles C4'-P-C4' energy: -31.660
flat angles P-C4'-P energy: -22.451
tors. eta vs tors. theta energy: -42.911
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: 478
Temperature: 1.000000
Total energy: -523.889267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.889267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.236781 (E_RNA)
where:
Base-Base interactions energy: -352.982
where: short stacking energy: -145.806
Base-Backbone interact. energy: -0.369
local terms energy: -170.885592
where:
bonds (distance) C4'-P energy: -35.043
bonds (distance) P-C4' energy: -32.073
flat angles C4'-P-C4' energy: -35.795
flat angles P-C4'-P energy: -24.176
tors. eta vs tors. theta energy: -43.799
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: 6
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -508.725733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.725733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.052253 (E_RNA)
where:
Base-Base interactions energy: -351.403
where: short stacking energy: -148.061
Base-Backbone interact. energy: -0.859
local terms energy: -156.790317
where:
bonds (distance) C4'-P energy: -29.681
bonds (distance) P-C4' energy: -28.090
flat angles C4'-P-C4' energy: -35.005
flat angles P-C4'-P energy: -24.389
tors. eta vs tors. theta energy: -39.626
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: 4
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -517.481452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.481452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.645730 (E_RNA)
where:
Base-Base interactions energy: -364.712
where: short stacking energy: -136.296
Base-Backbone interact. energy: -0.264
local terms energy: -152.669828
where:
bonds (distance) C4'-P energy: -29.490
bonds (distance) P-C4' energy: -32.750
flat angles C4'-P-C4' energy: -34.149
flat angles P-C4'-P energy: -16.047
tors. eta vs tors. theta energy: -40.233
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: 3
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -493.971222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.971222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.342728 (E_RNA)
where:
Base-Base interactions energy: -331.193
where: short stacking energy: -129.339
Base-Backbone interact. energy: -0.285
local terms energy: -162.865278
where:
bonds (distance) C4'-P energy: -29.493
bonds (distance) P-C4' energy: -39.201
flat angles C4'-P-C4' energy: -34.979
flat angles P-C4'-P energy: -20.257
tors. eta vs tors. theta energy: -38.935
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: 5
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -467.734168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.734168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.147553 (E_RNA)
where:
Base-Base interactions energy: -326.162
where: short stacking energy: -129.581
Base-Backbone interact. energy: -0.948
local terms energy: -141.038436
where:
bonds (distance) C4'-P energy: -30.311
bonds (distance) P-C4' energy: -24.582
flat angles C4'-P-C4' energy: -31.233
flat angles P-C4'-P energy: -21.041
tors. eta vs tors. theta energy: -33.870
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: 10
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -451.743475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.743475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.890960 (E_RNA)
where:
Base-Base interactions energy: -315.952
where: short stacking energy: -118.053
Base-Backbone interact. energy: -0.441
local terms energy: -135.498549
where:
bonds (distance) C4'-P energy: -30.765
bonds (distance) P-C4' energy: -26.682
flat angles C4'-P-C4' energy: -33.278
flat angles P-C4'-P energy: -13.633
tors. eta vs tors. theta energy: -31.140
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: 9, replica: 1
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -450.607447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.607447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.187568 (E_RNA)
where:
Base-Base interactions energy: -302.712
where: short stacking energy: -120.843
Base-Backbone interact. energy: -1.183
local terms energy: -147.292331
where:
bonds (distance) C4'-P energy: -33.664
bonds (distance) P-C4' energy: -25.403
flat angles C4'-P-C4' energy: -32.855
flat angles P-C4'-P energy: -22.362
tors. eta vs tors. theta energy: -33.008
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: 9
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -419.080578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.080578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.333303 (E_RNA)
where:
Base-Base interactions energy: -297.781
where: short stacking energy: -113.233
Base-Backbone interact. energy: 0.855
local terms energy: -122.407185
where:
bonds (distance) C4'-P energy: -21.718
bonds (distance) P-C4' energy: -21.943
flat angles C4'-P-C4' energy: -22.805
flat angles P-C4'-P energy: -21.262
tors. eta vs tors. theta energy: -34.679
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: 1, replica: 8
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -550.980474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.980474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.676509 (E_RNA)
where:
Base-Base interactions energy: -371.847
where: short stacking energy: -156.908
Base-Backbone interact. energy: -1.386
local terms energy: -178.443194
where:
bonds (distance) C4'-P energy: -33.126
bonds (distance) P-C4' energy: -40.929
flat angles C4'-P-C4' energy: -37.085
flat angles P-C4'-P energy: -22.856
tors. eta vs tors. theta energy: -44.446
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: 2, replica: 2
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -530.795753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.795753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.181655 (E_RNA)
where:
Base-Base interactions energy: -368.560
where: short stacking energy: -149.142
Base-Backbone interact. energy: -0.083
local terms energy: -162.538762
where:
bonds (distance) C4'-P energy: -25.343
bonds (distance) P-C4' energy: -28.880
flat angles C4'-P-C4' energy: -37.598
flat angles P-C4'-P energy: -25.026
tors. eta vs tors. theta energy: -45.692
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: 7
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -534.902269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.902269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.697743 (E_RNA)
where:
Base-Base interactions energy: -375.688
where: short stacking energy: -152.013
Base-Backbone interact. energy: -0.524
local terms energy: -159.485810
where:
bonds (distance) C4'-P energy: -23.839
bonds (distance) P-C4' energy: -31.537
flat angles C4'-P-C4' energy: -35.929
flat angles P-C4'-P energy: -24.716
tors. eta vs tors. theta energy: -43.465
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: 4
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -520.314525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.314525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.490581 (E_RNA)
where:
Base-Base interactions energy: -359.484
where: short stacking energy: -151.791
Base-Backbone interact. energy: -0.629
local terms energy: -160.377730
where:
bonds (distance) C4'-P energy: -33.752
bonds (distance) P-C4' energy: -34.511
flat angles C4'-P-C4' energy: -31.940
flat angles P-C4'-P energy: -21.757
tors. eta vs tors. theta energy: -38.418
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: 5, replica: 6
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -490.344370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.344370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.080263 (E_RNA)
where:
Base-Base interactions energy: -339.483
where: short stacking energy: -142.972
Base-Backbone interact. energy: 0.568
local terms energy: -152.165322
where:
bonds (distance) C4'-P energy: -28.116
bonds (distance) P-C4' energy: -29.805
flat angles C4'-P-C4' energy: -33.437
flat angles P-C4'-P energy: -20.210
tors. eta vs tors. theta energy: -40.597
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: 3
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -491.468995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.468995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.731541 (E_RNA)
where:
Base-Base interactions energy: -341.888
where: short stacking energy: -138.110
Base-Backbone interact. energy: 3.794
local terms energy: -153.637661
where:
bonds (distance) C4'-P energy: -23.152
bonds (distance) P-C4' energy: -36.935
flat angles C4'-P-C4' energy: -33.400
flat angles P-C4'-P energy: -22.351
tors. eta vs tors. theta energy: -37.799
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -482.897477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.897477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.366896 (E_RNA)
where:
Base-Base interactions energy: -339.544
where: short stacking energy: -132.450
Base-Backbone interact. energy: -0.495
local terms energy: -143.328271
where:
bonds (distance) C4'-P energy: -29.053
bonds (distance) P-C4' energy: -25.966
flat angles C4'-P-C4' energy: -33.467
flat angles P-C4'-P energy: -17.889
tors. eta vs tors. theta energy: -36.954
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -450.884970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.884970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.566066 (E_RNA)
where:
Base-Base interactions energy: -309.428
where: short stacking energy: -114.710
Base-Backbone interact. energy: -0.607
local terms energy: -141.531144
where:
bonds (distance) C4'-P energy: -29.448
bonds (distance) P-C4' energy: -29.733
flat angles C4'-P-C4' energy: -30.713
flat angles P-C4'-P energy: -18.727
tors. eta vs tors. theta energy: -32.911
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -439.958979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.958979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.467652 (E_RNA)
where:
Base-Base interactions energy: -317.882
where: short stacking energy: -128.004
Base-Backbone interact. energy: -0.591
local terms energy: -121.995140
where:
bonds (distance) C4'-P energy: -21.612
bonds (distance) P-C4' energy: -22.735
flat angles C4'-P-C4' energy: -29.385
flat angles P-C4'-P energy: -18.434
tors. eta vs tors. theta energy: -29.829
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: 10, replica: 9
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -412.085196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.085196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.660286 (E_RNA)
where:
Base-Base interactions energy: -279.360
where: short stacking energy: -98.692
Base-Backbone interact. energy: -0.504
local terms energy: -132.795866
where:
bonds (distance) C4'-P energy: -29.675
bonds (distance) P-C4' energy: -24.565
flat angles C4'-P-C4' energy: -36.108
flat angles P-C4'-P energy: -21.845
tors. eta vs tors. theta energy: -20.602
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: 1, replica: 8
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -543.930048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.930048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.181924 (E_RNA)
where:
Base-Base interactions energy: -365.967
where: short stacking energy: -156.946
Base-Backbone interact. energy: -1.040
local terms energy: -177.174469
where:
bonds (distance) C4'-P energy: -34.849
bonds (distance) P-C4' energy: -33.082
flat angles C4'-P-C4' energy: -37.785
flat angles P-C4'-P energy: -30.515
tors. eta vs tors. theta energy: -40.943
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: 2, replica: 2
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -531.590171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.590171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.999139 (E_RNA)
where:
Base-Base interactions energy: -364.224
where: short stacking energy: -155.416
Base-Backbone interact. energy: -1.601
local terms energy: -166.174403
where:
bonds (distance) C4'-P energy: -22.711
bonds (distance) P-C4' energy: -36.235
flat angles C4'-P-C4' energy: -31.825
flat angles P-C4'-P energy: -29.349
tors. eta vs tors. theta energy: -46.055
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -533.410216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.410216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.878036 (E_RNA)
where:
Base-Base interactions energy: -364.546
where: short stacking energy: -147.634
Base-Backbone interact. energy: -0.300
local terms energy: -170.032390
where:
bonds (distance) C4'-P energy: -36.065
bonds (distance) P-C4' energy: -31.878
flat angles C4'-P-C4' energy: -37.199
flat angles P-C4'-P energy: -19.334
tors. eta vs tors. theta energy: -45.556
Dist. restrs. and SS energy: 1.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -505.171804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.171804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.736415 (E_RNA)
where:
Base-Base interactions energy: -336.161
where: short stacking energy: -141.229
Base-Backbone interact. energy: -1.759
local terms energy: -167.816358
where:
bonds (distance) C4'-P energy: -35.709
bonds (distance) P-C4' energy: -35.088
flat angles C4'-P-C4' energy: -31.080
flat angles P-C4'-P energy: -21.963
tors. eta vs tors. theta energy: -43.976
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: 3
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -508.463687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.463687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.073146 (E_RNA)
where:
Base-Base interactions energy: -350.025
where: short stacking energy: -154.321
Base-Backbone interact. energy: -0.958
local terms energy: -158.090565
where:
bonds (distance) C4'-P energy: -27.370
bonds (distance) P-C4' energy: -21.998
flat angles C4'-P-C4' energy: -39.448
flat angles P-C4'-P energy: -26.127
tors. eta vs tors. theta energy: -43.147
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -494.624497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.624497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.211030 (E_RNA)
where:
Base-Base interactions energy: -340.576
where: short stacking energy: -131.536
Base-Backbone interact. energy: -0.348
local terms energy: -154.287448
where:
bonds (distance) C4'-P energy: -27.640
bonds (distance) P-C4' energy: -33.279
flat angles C4'-P-C4' energy: -39.281
flat angles P-C4'-P energy: -20.079
tors. eta vs tors. theta energy: -34.008
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: 1
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -459.514668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.514668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.941867 (E_RNA)
where:
Base-Base interactions energy: -320.554
where: short stacking energy: -125.420
Base-Backbone interact. energy: -0.467
local terms energy: -138.920417
where:
bonds (distance) C4'-P energy: -24.902
bonds (distance) P-C4' energy: -29.263
flat angles C4'-P-C4' energy: -32.410
flat angles P-C4'-P energy: -19.503
tors. eta vs tors. theta energy: -32.843
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: 8, replica: 5
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -442.430112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.430112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.080813 (E_RNA)
where:
Base-Base interactions energy: -308.044
where: short stacking energy: -122.416
Base-Backbone interact. energy: -0.908
local terms energy: -134.128503
where:
bonds (distance) C4'-P energy: -33.002
bonds (distance) P-C4' energy: -27.541
flat angles C4'-P-C4' energy: -22.807
flat angles P-C4'-P energy: -18.240
tors. eta vs tors. theta energy: -32.539
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: 480
Temperature: 1.300000
Total energy: -421.841459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.841459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.489052 (E_RNA)
where:
Base-Base interactions energy: -284.000
where: short stacking energy: -108.911
Base-Backbone interact. energy: -2.298
local terms energy: -136.190351
where:
bonds (distance) C4'-P energy: -30.709
bonds (distance) P-C4' energy: -29.162
flat angles C4'-P-C4' energy: -28.684
flat angles P-C4'-P energy: -20.120
tors. eta vs tors. theta energy: -27.516
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: 10
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -448.598479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.598479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.239057 (E_RNA)
where:
Base-Base interactions energy: -301.209
where: short stacking energy: -110.659
Base-Backbone interact. energy: -0.397
local terms energy: -147.633390
where:
bonds (distance) C4'-P energy: -30.899
bonds (distance) P-C4' energy: -31.206
flat angles C4'-P-C4' energy: -37.207
flat angles P-C4'-P energy: -20.664
tors. eta vs tors. theta energy: -27.657
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: 8
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -542.509376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.509376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.189283 (E_RNA)
where:
Base-Base interactions energy: -371.653
where: short stacking energy: -142.225
Base-Backbone interact. energy: -1.510
local terms energy: -170.026303
where:
bonds (distance) C4'-P energy: -33.986
bonds (distance) P-C4' energy: -34.530
flat angles C4'-P-C4' energy: -40.518
flat angles P-C4'-P energy: -19.686
tors. eta vs tors. theta energy: -41.305
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -545.274565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.274565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.232769 (E_RNA)
where:
Base-Base interactions energy: -383.394
where: short stacking energy: -163.470
Base-Backbone interact. energy: 0.939
local terms energy: -163.777503
where:
bonds (distance) C4'-P energy: -29.038
bonds (distance) P-C4' energy: -30.536
flat angles C4'-P-C4' energy: -37.484
flat angles P-C4'-P energy: -21.499
tors. eta vs tors. theta energy: -45.220
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -522.373037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.373037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.024424 (E_RNA)
where:
Base-Base interactions energy: -361.097
where: short stacking energy: -148.079
Base-Backbone interact. energy: 0.167
local terms energy: -162.093880
where:
bonds (distance) C4'-P energy: -34.844
bonds (distance) P-C4' energy: -29.221
flat angles C4'-P-C4' energy: -40.007
flat angles P-C4'-P energy: -16.808
tors. eta vs tors. theta energy: -41.214
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -513.445115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.445115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.173871 (E_RNA)
where:
Base-Base interactions energy: -358.182
where: short stacking energy: -138.440
Base-Backbone interact. energy: -1.652
local terms energy: -154.340322
where:
bonds (distance) C4'-P energy: -29.018
bonds (distance) P-C4' energy: -32.024
flat angles C4'-P-C4' energy: -34.808
flat angles P-C4'-P energy: -20.881
tors. eta vs tors. theta energy: -37.610
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -516.150941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.150941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.728735 (E_RNA)
where:
Base-Base interactions energy: -363.930
where: short stacking energy: -146.588
Base-Backbone interact. energy: -0.297
local terms energy: -152.501974
where:
bonds (distance) C4'-P energy: -23.947
bonds (distance) P-C4' energy: -32.790
flat angles C4'-P-C4' energy: -31.577
flat angles P-C4'-P energy: -21.195
tors. eta vs tors. theta energy: -42.994
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: 6, replica: 1
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -475.451913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.451913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.691181 (E_RNA)
where:
Base-Base interactions energy: -334.947
where: short stacking energy: -128.728
Base-Backbone interact. energy: -0.388
local terms energy: -140.355767
where:
bonds (distance) C4'-P energy: -27.015
bonds (distance) P-C4' energy: -31.368
flat angles C4'-P-C4' energy: -28.071
flat angles P-C4'-P energy: -19.250
tors. eta vs tors. theta energy: -34.653
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: 7, replica: 6
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -478.463099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.463099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.832182 (E_RNA)
where:
Base-Base interactions energy: -326.760
where: short stacking energy: -128.461
Base-Backbone interact. energy: -0.674
local terms energy: -151.397933
where:
bonds (distance) C4'-P energy: -29.049
bonds (distance) P-C4' energy: -33.460
flat angles C4'-P-C4' energy: -36.629
flat angles P-C4'-P energy: -13.473
tors. eta vs tors. theta energy: -38.787
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -471.037790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.037790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.619037 (E_RNA)
where:
Base-Base interactions energy: -319.282
where: short stacking energy: -127.489
Base-Backbone interact. energy: -0.740
local terms energy: -152.596228
where:
bonds (distance) C4'-P energy: -33.718
bonds (distance) P-C4' energy: -22.347
flat angles C4'-P-C4' energy: -36.345
flat angles P-C4'-P energy: -19.659
tors. eta vs tors. theta energy: -40.528
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -426.945159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.945159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.248074 (E_RNA)
where:
Base-Base interactions energy: -303.634
where: short stacking energy: -113.302
Base-Backbone interact. energy: -0.755
local terms energy: -123.859234
where:
bonds (distance) C4'-P energy: -28.275
bonds (distance) P-C4' energy: -25.146
flat angles C4'-P-C4' energy: -33.761
flat angles P-C4'-P energy: -9.536
tors. eta vs tors. theta energy: -27.141
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -458.450135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.450135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.734769 (E_RNA)
where:
Base-Base interactions energy: -332.964
where: short stacking energy: -133.116
Base-Backbone interact. energy: 0.972
local terms energy: -126.742993
where:
bonds (distance) C4'-P energy: -20.129
bonds (distance) P-C4' energy: -29.115
flat angles C4'-P-C4' energy: -27.830
flat angles P-C4'-P energy: -13.164
tors. eta vs tors. theta energy: -36.505
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: 8
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -562.488863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.488863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.845501 (E_RNA)
where:
Base-Base interactions energy: -393.148
where: short stacking energy: -161.785
Base-Backbone interact. energy: -1.456
local terms energy: -168.241683
where:
bonds (distance) C4'-P energy: -27.565
bonds (distance) P-C4' energy: -33.824
flat angles C4'-P-C4' energy: -33.253
flat angles P-C4'-P energy: -26.505
tors. eta vs tors. theta energy: -47.094
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -539.569211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.569211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.320177 (E_RNA)
where:
Base-Base interactions energy: -365.880
where: short stacking energy: -146.959
Base-Backbone interact. energy: -1.683
local terms energy: -172.757108
where:
bonds (distance) C4'-P energy: -32.713
bonds (distance) P-C4' energy: -34.452
flat angles C4'-P-C4' energy: -36.545
flat angles P-C4'-P energy: -21.967
tors. eta vs tors. theta energy: -47.080
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -527.825042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.825042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.053842 (E_RNA)
where:
Base-Base interactions energy: -369.063
where: short stacking energy: -147.885
Base-Backbone interact. energy: -0.765
local terms energy: -158.225964
where:
bonds (distance) C4'-P energy: -30.797
bonds (distance) P-C4' energy: -35.247
flat angles C4'-P-C4' energy: -31.985
flat angles P-C4'-P energy: -20.587
tors. eta vs tors. theta energy: -39.610
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: 7
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -496.064877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.064877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.844666 (E_RNA)
where:
Base-Base interactions energy: -344.490
where: short stacking energy: -128.560
Base-Backbone interact. energy: -0.157
local terms energy: -152.197177
where:
bonds (distance) C4'-P energy: -34.561
bonds (distance) P-C4' energy: -29.961
flat angles C4'-P-C4' energy: -29.865
flat angles P-C4'-P energy: -19.391
tors. eta vs tors. theta energy: -38.420
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: 5, replica: 4
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -501.579965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.579965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.398999 (E_RNA)
where:
Base-Base interactions energy: -357.022
where: short stacking energy: -145.969
Base-Backbone interact. energy: 0.042
local terms energy: -145.418674
where:
bonds (distance) C4'-P energy: -30.991
bonds (distance) P-C4' energy: -30.465
flat angles C4'-P-C4' energy: -30.886
flat angles P-C4'-P energy: -17.604
tors. eta vs tors. theta energy: -35.473
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -507.622758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.622758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.230193 (E_RNA)
where:
Base-Base interactions energy: -347.186
where: short stacking energy: -146.695
Base-Backbone interact. energy: -0.098
local terms energy: -160.946125
where:
bonds (distance) C4'-P energy: -33.756
bonds (distance) P-C4' energy: -32.296
flat angles C4'-P-C4' energy: -33.266
flat angles P-C4'-P energy: -20.415
tors. eta vs tors. theta energy: -41.213
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: 7, replica: 9
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -477.144518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.144518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.412953 (E_RNA)
where:
Base-Base interactions energy: -329.013
where: short stacking energy: -132.813
Base-Backbone interact. energy: -0.930
local terms energy: -147.469950
where:
bonds (distance) C4'-P energy: -25.707
bonds (distance) P-C4' energy: -30.990
flat angles C4'-P-C4' energy: -36.021
flat angles P-C4'-P energy: -17.390
tors. eta vs tors. theta energy: -37.362
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -460.942106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.942106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.280463 (E_RNA)
where:
Base-Base interactions energy: -319.244
where: short stacking energy: -129.033
Base-Backbone interact. energy: -0.373
local terms energy: -141.663189
where:
bonds (distance) C4'-P energy: -35.183
bonds (distance) P-C4' energy: -22.091
flat angles C4'-P-C4' energy: -28.950
flat angles P-C4'-P energy: -19.390
tors. eta vs tors. theta energy: -36.049
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: 10
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -451.883866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.883866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.076995 (E_RNA)
where:
Base-Base interactions energy: -313.393
where: short stacking energy: -122.900
Base-Backbone interact. energy: -0.594
local terms energy: -138.090139
where:
bonds (distance) C4'-P energy: -23.881
bonds (distance) P-C4' energy: -32.863
flat angles C4'-P-C4' energy: -33.983
flat angles P-C4'-P energy: -15.266
tors. eta vs tors. theta energy: -32.098
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: 10, replica: 5
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -427.384466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.384466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.025206 (E_RNA)
where:
Base-Base interactions energy: -302.267
where: short stacking energy: -113.422
Base-Backbone interact. energy: -0.516
local terms energy: -125.242183
where:
bonds (distance) C4'-P energy: -19.604
bonds (distance) P-C4' energy: -25.504
flat angles C4'-P-C4' energy: -27.889
flat angles P-C4'-P energy: -22.227
tors. eta vs tors. theta energy: -30.019
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: 8
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -554.680307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.680307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.795193 (E_RNA)
where:
Base-Base interactions energy: -371.998
where: short stacking energy: -159.656
Base-Backbone interact. energy: -0.898
local terms energy: -181.899226
where:
bonds (distance) C4'-P energy: -38.514
bonds (distance) P-C4' energy: -32.582
flat angles C4'-P-C4' energy: -38.857
flat angles P-C4'-P energy: -26.302
tors. eta vs tors. theta energy: -45.644
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: 3
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -542.542263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.542263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.008297 (E_RNA)
where:
Base-Base interactions energy: -371.481
where: short stacking energy: -156.694
Base-Backbone interact. energy: 1.076
local terms energy: -172.603486
where:
bonds (distance) C4'-P energy: -31.488
bonds (distance) P-C4' energy: -28.469
flat angles C4'-P-C4' energy: -40.705
flat angles P-C4'-P energy: -23.973
tors. eta vs tors. theta energy: -47.968
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -539.020640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.020640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.631461 (E_RNA)
where:
Base-Base interactions energy: -369.407
where: short stacking energy: -148.836
Base-Backbone interact. energy: 0.444
local terms energy: -170.668622
where:
bonds (distance) C4'-P energy: -35.558
bonds (distance) P-C4' energy: -36.472
flat angles C4'-P-C4' energy: -32.069
flat angles P-C4'-P energy: -24.186
tors. eta vs tors. theta energy: -42.384
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: 4, replica: 7
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -512.931345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.931345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.980421 (E_RNA)
where:
Base-Base interactions energy: -340.967
where: short stacking energy: -143.552
Base-Backbone interact. energy: -0.409
local terms energy: -172.605130
where:
bonds (distance) C4'-P energy: -34.473
bonds (distance) P-C4' energy: -36.112
flat angles C4'-P-C4' energy: -38.495
flat angles P-C4'-P energy: -24.348
tors. eta vs tors. theta energy: -39.177
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -498.323574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.323574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.304875 (E_RNA)
where:
Base-Base interactions energy: -340.323
where: short stacking energy: -138.247
Base-Backbone interact. energy: -1.461
local terms energy: -157.521053
where:
bonds (distance) C4'-P energy: -34.572
bonds (distance) P-C4' energy: -27.651
flat angles C4'-P-C4' energy: -31.862
flat angles P-C4'-P energy: -25.032
tors. eta vs tors. theta energy: -38.403
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: 9
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -506.470103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.470103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.734142 (E_RNA)
where:
Base-Base interactions energy: -356.173
where: short stacking energy: -142.940
Base-Backbone interact. energy: -1.113
local terms energy: -149.448095
where:
bonds (distance) C4'-P energy: -27.832
bonds (distance) P-C4' energy: -32.267
flat angles C4'-P-C4' energy: -31.741
flat angles P-C4'-P energy: -13.176
tors. eta vs tors. theta energy: -44.433
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: 7, replica: 1
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -474.826207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.826207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.002580 (E_RNA)
where:
Base-Base interactions energy: -330.854
where: short stacking energy: -140.178
Base-Backbone interact. energy: -0.801
local terms energy: -144.347581
where:
bonds (distance) C4'-P energy: -24.237
bonds (distance) P-C4' energy: -33.088
flat angles C4'-P-C4' energy: -29.200
flat angles P-C4'-P energy: -18.966
tors. eta vs tors. theta energy: -38.856
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: 8, replica: 6
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -446.112195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.112195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.759459 (E_RNA)
where:
Base-Base interactions energy: -315.417
where: short stacking energy: -121.894
Base-Backbone interact. energy: -1.416
local terms energy: -129.926486
where:
bonds (distance) C4'-P energy: -26.912
bonds (distance) P-C4' energy: -25.823
flat angles C4'-P-C4' energy: -31.226
flat angles P-C4'-P energy: -17.860
tors. eta vs tors. theta energy: -28.107
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: 9, replica: 10
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -452.320156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.320156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.775342 (E_RNA)
where:
Base-Base interactions energy: -325.722
where: short stacking energy: -131.201
Base-Backbone interact. energy: 1.125
local terms energy: -128.177673
where:
bonds (distance) C4'-P energy: -30.228
bonds (distance) P-C4' energy: -30.764
flat angles C4'-P-C4' energy: -23.701
flat angles P-C4'-P energy: -14.412
tors. eta vs tors. theta energy: -29.072
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: 5
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -404.694909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.694909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.314210 (E_RNA)
where:
Base-Base interactions energy: -265.790
where: short stacking energy: -109.154
Base-Backbone interact. energy: -2.616
local terms energy: -137.907778
where:
bonds (distance) C4'-P energy: -26.497
bonds (distance) P-C4' energy: -33.640
flat angles C4'-P-C4' energy: -31.006
flat angles P-C4'-P energy: -17.493
tors. eta vs tors. theta energy: -29.272
Dist. restrs. and SS energy: 1.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -546.601146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.601146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.846564 (E_RNA)
where:
Base-Base interactions energy: -380.789
where: short stacking energy: -164.529
Base-Backbone interact. energy: -0.673
local terms energy: -165.383907
where:
bonds (distance) C4'-P energy: -27.384
bonds (distance) P-C4' energy: -40.612
flat angles C4'-P-C4' energy: -29.556
flat angles P-C4'-P energy: -28.119
tors. eta vs tors. theta energy: -39.713
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -530.546658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.546658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.189279 (E_RNA)
where:
Base-Base interactions energy: -364.948
where: short stacking energy: -151.489
Base-Backbone interact. energy: -0.198
local terms energy: -166.043486
where:
bonds (distance) C4'-P energy: -32.544
bonds (distance) P-C4' energy: -32.148
flat angles C4'-P-C4' energy: -34.863
flat angles P-C4'-P energy: -24.273
tors. eta vs tors. theta energy: -42.215
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: 3, replica: 7
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -523.501680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.501680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.715249 (E_RNA)
where:
Base-Base interactions energy: -373.966
where: short stacking energy: -147.936
Base-Backbone interact. energy: -0.403
local terms energy: -149.346498
where:
bonds (distance) C4'-P energy: -28.417
bonds (distance) P-C4' energy: -27.872
flat angles C4'-P-C4' energy: -24.466
flat angles P-C4'-P energy: -22.300
tors. eta vs tors. theta energy: -46.292
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -511.774194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.774194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.092827 (E_RNA)
where:
Base-Base interactions energy: -355.287
where: short stacking energy: -141.236
Base-Backbone interact. energy: -1.592
local terms energy: -156.214014
where:
bonds (distance) C4'-P energy: -27.842
bonds (distance) P-C4' energy: -35.190
flat angles C4'-P-C4' energy: -29.097
flat angles P-C4'-P energy: -22.315
tors. eta vs tors. theta energy: -41.770
Dist. restrs. and SS energy: 1.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -514.145991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.145991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.478803 (E_RNA)
where:
Base-Base interactions energy: -342.387
where: short stacking energy: -139.797
Base-Backbone interact. energy: -0.783
local terms energy: -171.308328
where:
bonds (distance) C4'-P energy: -33.705
bonds (distance) P-C4' energy: -34.008
flat angles C4'-P-C4' energy: -36.976
flat angles P-C4'-P energy: -24.488
tors. eta vs tors. theta energy: -42.130
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: 6, replica: 4
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -477.375031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.375031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.967979 (E_RNA)
where:
Base-Base interactions energy: -322.013
where: short stacking energy: -126.744
Base-Backbone interact. energy: -0.359
local terms energy: -155.595594
where:
bonds (distance) C4'-P energy: -36.976
bonds (distance) P-C4' energy: -29.861
flat angles C4'-P-C4' energy: -26.805
flat angles P-C4'-P energy: -19.769
tors. eta vs tors. theta energy: -42.184
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: 6
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -473.263833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.263833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.442720 (E_RNA)
where:
Base-Base interactions energy: -330.307
where: short stacking energy: -130.880
Base-Backbone interact. energy: 0.577
local terms energy: -143.712578
where:
bonds (distance) C4'-P energy: -27.441
bonds (distance) P-C4' energy: -27.351
flat angles C4'-P-C4' energy: -34.696
flat angles P-C4'-P energy: -20.017
tors. eta vs tors. theta energy: -34.207
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -456.766473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.766473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.696708 (E_RNA)
where:
Base-Base interactions energy: -321.176
where: short stacking energy: -127.427
Base-Backbone interact. energy: -0.815
local terms energy: -135.705107
where:
bonds (distance) C4'-P energy: -18.547
bonds (distance) P-C4' energy: -26.535
flat angles C4'-P-C4' energy: -29.854
flat angles P-C4'-P energy: -24.600
tors. eta vs tors. theta energy: -36.169
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: 10
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -436.831220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.831220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.143803 (E_RNA)
where:
Base-Base interactions energy: -305.551
where: short stacking energy: -117.644
Base-Backbone interact. energy: 0.030
local terms energy: -131.623229
where:
bonds (distance) C4'-P energy: -28.676
bonds (distance) P-C4' energy: -33.052
flat angles C4'-P-C4' energy: -27.316
flat angles P-C4'-P energy: -18.489
tors. eta vs tors. theta energy: -24.090
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: 10, replica: 5
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -425.608306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.608306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.984488 (E_RNA)
where:
Base-Base interactions energy: -288.886
where: short stacking energy: -114.602
Base-Backbone interact. energy: -0.525
local terms energy: -136.573098
where:
bonds (distance) C4'-P energy: -21.847
bonds (distance) P-C4' energy: -33.411
flat angles C4'-P-C4' energy: -27.478
flat angles P-C4'-P energy: -19.245
tors. eta vs tors. theta energy: -34.591
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: 1, replica: 3
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -546.443786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.443786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.061095 (E_RNA)
where:
Base-Base interactions energy: -374.190
where: short stacking energy: -160.544
Base-Backbone interact. energy: -1.063
local terms energy: -172.807571
where:
bonds (distance) C4'-P energy: -28.513
bonds (distance) P-C4' energy: -37.078
flat angles C4'-P-C4' energy: -41.221
flat angles P-C4'-P energy: -19.105
tors. eta vs tors. theta energy: -46.891
Dist. restrs. and SS energy: 1.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -542.691277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.691277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.123110 (E_RNA)
where:
Base-Base interactions energy: -370.828
where: short stacking energy: -159.410
Base-Backbone interact. energy: -0.490
local terms energy: -171.805236
where:
bonds (distance) C4'-P energy: -33.068
bonds (distance) P-C4' energy: -34.562
flat angles C4'-P-C4' energy: -39.020
flat angles P-C4'-P energy: -19.188
tors. eta vs tors. theta energy: -45.967
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: 485
Temperature: 1.000000
Total energy: -535.397128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.397128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.489603 (E_RNA)
where:
Base-Base interactions energy: -369.993
where: short stacking energy: -149.061
Base-Backbone interact. energy: -0.372
local terms energy: -165.124475
where:
bonds (distance) C4'-P energy: -32.561
bonds (distance) P-C4' energy: -32.806
flat angles C4'-P-C4' energy: -34.348
flat angles P-C4'-P energy: -21.368
tors. eta vs tors. theta energy: -44.041
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: 2
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -529.135054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.135054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.064175 (E_RNA)
where:
Base-Base interactions energy: -355.264
where: short stacking energy: -146.132
Base-Backbone interact. energy: 0.542
local terms energy: -175.342275
where:
bonds (distance) C4'-P energy: -33.688
bonds (distance) P-C4' energy: -33.444
flat angles C4'-P-C4' energy: -36.353
flat angles P-C4'-P energy: -27.623
tors. eta vs tors. theta energy: -44.235
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: 5, replica: 9
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -513.997496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.997496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.263272 (E_RNA)
where:
Base-Base interactions energy: -352.847
where: short stacking energy: -143.403
Base-Backbone interact. energy: -0.647
local terms energy: -160.769417
where:
bonds (distance) C4'-P energy: -30.645
bonds (distance) P-C4' energy: -25.608
flat angles C4'-P-C4' energy: -38.560
flat angles P-C4'-P energy: -23.753
tors. eta vs tors. theta energy: -42.203
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: 4
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -484.708557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.708557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.987618 (E_RNA)
where:
Base-Base interactions energy: -338.275
where: short stacking energy: -133.792
Base-Backbone interact. energy: 0.251
local terms energy: -148.963426
where:
bonds (distance) C4'-P energy: -28.184
bonds (distance) P-C4' energy: -33.602
flat angles C4'-P-C4' energy: -28.823
flat angles P-C4'-P energy: -17.969
tors. eta vs tors. theta energy: -40.386
Dist. restrs. and SS energy: 2.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -471.000574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.000574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.279767 (E_RNA)
where:
Base-Base interactions energy: -324.634
where: short stacking energy: -131.916
Base-Backbone interact. energy: -0.214
local terms energy: -146.431965
where:
bonds (distance) C4'-P energy: -28.253
bonds (distance) P-C4' energy: -32.820
flat angles C4'-P-C4' energy: -31.986
flat angles P-C4'-P energy: -24.622
tors. eta vs tors. theta energy: -28.751
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: 8, replica: 10
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -440.638157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.638157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.748561 (E_RNA)
where:
Base-Base interactions energy: -304.160
where: short stacking energy: -118.314
Base-Backbone interact. energy: -0.180
local terms energy: -136.409143
where:
bonds (distance) C4'-P energy: -28.582
bonds (distance) P-C4' energy: -32.218
flat angles C4'-P-C4' energy: -28.871
flat angles P-C4'-P energy: -21.705
tors. eta vs tors. theta energy: -25.034
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: 9, replica: 1
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -434.532060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.532060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.428486 (E_RNA)
where:
Base-Base interactions energy: -297.305
where: short stacking energy: -110.698
Base-Backbone interact. energy: -0.842
local terms energy: -137.281547
where:
bonds (distance) C4'-P energy: -28.382
bonds (distance) P-C4' energy: -31.923
flat angles C4'-P-C4' energy: -25.207
flat angles P-C4'-P energy: -23.998
tors. eta vs tors. theta energy: -27.771
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: 5
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -399.394016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.394016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.100477 (E_RNA)
where:
Base-Base interactions energy: -268.257
where: short stacking energy: -94.710
Base-Backbone interact. energy: -0.309
local terms energy: -131.534613
where:
bonds (distance) C4'-P energy: -37.619
bonds (distance) P-C4' energy: -33.202
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -17.443
tors. eta vs tors. theta energy: -14.171
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: 1, replica: 8
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -550.944484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.944484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.421148 (E_RNA)
where:
Base-Base interactions energy: -375.862
where: short stacking energy: -156.495
Base-Backbone interact. energy: -0.405
local terms energy: -175.154038
where:
bonds (distance) C4'-P energy: -31.788
bonds (distance) P-C4' energy: -33.425
flat angles C4'-P-C4' energy: -38.774
flat angles P-C4'-P energy: -26.756
tors. eta vs tors. theta energy: -44.410
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -540.600020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.600020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.181339 (E_RNA)
where:
Base-Base interactions energy: -376.254
where: short stacking energy: -159.135
Base-Backbone interact. energy: 1.860
local terms energy: -166.786959
where:
bonds (distance) C4'-P energy: -37.046
bonds (distance) P-C4' energy: -31.765
flat angles C4'-P-C4' energy: -29.337
flat angles P-C4'-P energy: -20.965
tors. eta vs tors. theta energy: -47.674
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -535.577590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.577590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.971060 (E_RNA)
where:
Base-Base interactions energy: -359.804
where: short stacking energy: -149.066
Base-Backbone interact. energy: 2.487
local terms energy: -178.654374
where:
bonds (distance) C4'-P energy: -36.349
bonds (distance) P-C4' energy: -37.751
flat angles C4'-P-C4' energy: -30.536
flat angles P-C4'-P energy: -31.602
tors. eta vs tors. theta energy: -42.416
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -514.914486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.914486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.553704 (E_RNA)
where:
Base-Base interactions energy: -360.258
where: short stacking energy: -146.969
Base-Backbone interact. energy: -0.260
local terms energy: -155.035768
where:
bonds (distance) C4'-P energy: -21.032
bonds (distance) P-C4' energy: -33.376
flat angles C4'-P-C4' energy: -35.631
flat angles P-C4'-P energy: -25.260
tors. eta vs tors. theta energy: -39.737
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: 5, replica: 9
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -515.182156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.182156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.296275 (E_RNA)
where:
Base-Base interactions energy: -367.505
where: short stacking energy: -152.689
Base-Backbone interact. energy: -1.095
local terms energy: -146.696376
where:
bonds (distance) C4'-P energy: -29.158
bonds (distance) P-C4' energy: -25.538
flat angles C4'-P-C4' energy: -33.303
flat angles P-C4'-P energy: -17.331
tors. eta vs tors. theta energy: -41.366
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: 4
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -491.159040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.159040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.375786 (E_RNA)
where:
Base-Base interactions energy: -330.216
where: short stacking energy: -135.450
Base-Backbone interact. energy: 0.027
local terms energy: -161.186594
where:
bonds (distance) C4'-P energy: -33.452
bonds (distance) P-C4' energy: -26.559
flat angles C4'-P-C4' energy: -36.843
flat angles P-C4'-P energy: -27.334
tors. eta vs tors. theta energy: -36.999
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: 7, replica: 10
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -459.232174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.232174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.704670 (E_RNA)
where:
Base-Base interactions energy: -312.946
where: short stacking energy: -115.709
Base-Backbone interact. energy: -1.636
local terms energy: -145.122580
where:
bonds (distance) C4'-P energy: -30.686
bonds (distance) P-C4' energy: -33.954
flat angles C4'-P-C4' energy: -28.549
flat angles P-C4'-P energy: -20.342
tors. eta vs tors. theta energy: -31.592
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -462.976057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.976057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.395343 (E_RNA)
where:
Base-Base interactions energy: -322.324
where: short stacking energy: -124.797
Base-Backbone interact. energy: -0.412
local terms energy: -140.659239
where:
bonds (distance) C4'-P energy: -28.497
bonds (distance) P-C4' energy: -27.808
flat angles C4'-P-C4' energy: -31.437
flat angles P-C4'-P energy: -21.204
tors. eta vs tors. theta energy: -31.714
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -445.153642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.153642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.305012 (E_RNA)
where:
Base-Base interactions energy: -295.786
where: short stacking energy: -115.309
Base-Backbone interact. energy: 0.171
local terms energy: -150.689687
where:
bonds (distance) C4'-P energy: -36.935
bonds (distance) P-C4' energy: -25.591
flat angles C4'-P-C4' energy: -29.427
flat angles P-C4'-P energy: -24.973
tors. eta vs tors. theta energy: -33.763
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -386.599407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.599407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.460970 (E_RNA)
where:
Base-Base interactions energy: -268.750
where: short stacking energy: -93.625
Base-Backbone interact. energy: -0.742
local terms energy: -117.968946
where:
bonds (distance) C4'-P energy: -26.944
bonds (distance) P-C4' energy: -21.580
flat angles C4'-P-C4' energy: -27.122
flat angles P-C4'-P energy: -17.441
tors. eta vs tors. theta energy: -24.883
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -550.143989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.143989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.547145 (E_RNA)
where:
Base-Base interactions energy: -373.191
where: short stacking energy: -156.658
Base-Backbone interact. energy: -0.724
local terms energy: -176.632406
where:
bonds (distance) C4'-P energy: -32.004
bonds (distance) P-C4' energy: -36.367
flat angles C4'-P-C4' energy: -40.806
flat angles P-C4'-P energy: -19.721
tors. eta vs tors. theta energy: -47.736
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: 3
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -542.679712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.679712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.191360 (E_RNA)
where:
Base-Base interactions energy: -380.768
where: short stacking energy: -142.245
Base-Backbone interact. energy: -0.332
local terms energy: -162.091454
where:
bonds (distance) C4'-P energy: -27.902
bonds (distance) P-C4' energy: -34.171
flat angles C4'-P-C4' energy: -34.367
flat angles P-C4'-P energy: -21.953
tors. eta vs tors. theta energy: -43.698
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: 3, replica: 2
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -519.336527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.336527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.522611 (E_RNA)
where:
Base-Base interactions energy: -352.483
where: short stacking energy: -141.489
Base-Backbone interact. energy: -0.590
local terms energy: -166.450259
where:
bonds (distance) C4'-P energy: -28.405
bonds (distance) P-C4' energy: -36.085
flat angles C4'-P-C4' energy: -36.378
flat angles P-C4'-P energy: -23.354
tors. eta vs tors. theta energy: -42.227
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -508.008771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.008771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.499507 (E_RNA)
where:
Base-Base interactions energy: -347.578
where: short stacking energy: -135.263
Base-Backbone interact. energy: -0.517
local terms energy: -160.404132
where:
bonds (distance) C4'-P energy: -34.495
bonds (distance) P-C4' energy: -30.079
flat angles C4'-P-C4' energy: -33.567
flat angles P-C4'-P energy: -22.783
tors. eta vs tors. theta energy: -39.481
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: 9
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -500.248197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.248197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.635919 (E_RNA)
where:
Base-Base interactions energy: -331.673
where: short stacking energy: -141.869
Base-Backbone interact. energy: -2.252
local terms energy: -166.710723
where:
bonds (distance) C4'-P energy: -30.166
bonds (distance) P-C4' energy: -38.757
flat angles C4'-P-C4' energy: -36.977
flat angles P-C4'-P energy: -20.521
tors. eta vs tors. theta energy: -40.290
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -505.957261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.957261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.062495 (E_RNA)
where:
Base-Base interactions energy: -358.275
where: short stacking energy: -137.450
Base-Backbone interact. energy: -1.692
local terms energy: -147.095765
where:
bonds (distance) C4'-P energy: -21.923
bonds (distance) P-C4' energy: -29.666
flat angles C4'-P-C4' energy: -28.953
flat angles P-C4'-P energy: -20.632
tors. eta vs tors. theta energy: -45.921
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -454.717945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.717945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.065835 (E_RNA)
where:
Base-Base interactions energy: -325.735
where: short stacking energy: -131.057
Base-Backbone interact. energy: 5.446
local terms energy: -134.777261
where:
bonds (distance) C4'-P energy: -26.867
bonds (distance) P-C4' energy: -33.049
flat angles C4'-P-C4' energy: -26.219
flat angles P-C4'-P energy: -17.675
tors. eta vs tors. theta energy: -30.968
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: 6
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -473.086717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.086717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.929150 (E_RNA)
where:
Base-Base interactions energy: -326.169
where: short stacking energy: -132.478
Base-Backbone interact. energy: -1.375
local terms energy: -146.384910
where:
bonds (distance) C4'-P energy: -28.631
bonds (distance) P-C4' energy: -25.535
flat angles C4'-P-C4' energy: -32.118
flat angles P-C4'-P energy: -19.883
tors. eta vs tors. theta energy: -40.218
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: 1
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -431.964283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.964283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.023688 (E_RNA)
where:
Base-Base interactions energy: -312.260
where: short stacking energy: -119.756
Base-Backbone interact. energy: 0.839
local terms energy: -121.603070
where:
bonds (distance) C4'-P energy: -24.987
bonds (distance) P-C4' energy: -22.645
flat angles C4'-P-C4' energy: -28.685
flat angles P-C4'-P energy: -14.330
tors. eta vs tors. theta energy: -30.957
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: 10, replica: 5
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -423.643195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.643195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.194053 (E_RNA)
where:
Base-Base interactions energy: -283.776
where: short stacking energy: -107.948
Base-Backbone interact. energy: -0.742
local terms energy: -139.676125
where:
bonds (distance) C4'-P energy: -19.190
bonds (distance) P-C4' energy: -38.500
flat angles C4'-P-C4' energy: -32.563
flat angles P-C4'-P energy: -18.751
tors. eta vs tors. theta energy: -30.674
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: 488
Temperature: 0.900000
Total energy: -551.359061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.359061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.246494 (E_RNA)
where:
Base-Base interactions energy: -370.868
where: short stacking energy: -152.135
Base-Backbone interact. energy: -0.194
local terms energy: -181.184399
where:
bonds (distance) C4'-P energy: -33.830
bonds (distance) P-C4' energy: -38.880
flat angles C4'-P-C4' energy: -37.134
flat angles P-C4'-P energy: -26.275
tors. eta vs tors. theta energy: -45.066
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: 8
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -535.838954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.838954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.026716 (E_RNA)
where:
Base-Base interactions energy: -371.738
where: short stacking energy: -155.813
Base-Backbone interact. energy: -1.551
local terms energy: -162.737839
where:
bonds (distance) C4'-P energy: -31.943
bonds (distance) P-C4' energy: -33.819
flat angles C4'-P-C4' energy: -35.630
flat angles P-C4'-P energy: -18.651
tors. eta vs tors. theta energy: -42.695
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: 2
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -530.702125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.702125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.238641 (E_RNA)
where:
Base-Base interactions energy: -360.299
where: short stacking energy: -138.910
Base-Backbone interact. energy: -1.081
local terms energy: -169.858523
where:
bonds (distance) C4'-P energy: -29.432
bonds (distance) P-C4' energy: -36.783
flat angles C4'-P-C4' energy: -34.752
flat angles P-C4'-P energy: -28.718
tors. eta vs tors. theta energy: -40.174
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: 4, replica: 7
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -522.230419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.230419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.717569 (E_RNA)
where:
Base-Base interactions energy: -362.025
where: short stacking energy: -143.039
Base-Backbone interact. energy: 0.584
local terms energy: -161.276876
where:
bonds (distance) C4'-P energy: -27.380
bonds (distance) P-C4' energy: -35.505
flat angles C4'-P-C4' energy: -30.727
flat angles P-C4'-P energy: -25.574
tors. eta vs tors. theta energy: -42.091
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: 9
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -493.027190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.027190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.312950 (E_RNA)
where:
Base-Base interactions energy: -331.430
where: short stacking energy: -138.556
Base-Backbone interact. energy: 0.732
local terms energy: -162.614464
where:
bonds (distance) C4'-P energy: -30.289
bonds (distance) P-C4' energy: -30.473
flat angles C4'-P-C4' energy: -37.507
flat angles P-C4'-P energy: -18.389
tors. eta vs tors. theta energy: -45.956
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: 4
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -501.132140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.132140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.635862 (E_RNA)
where:
Base-Base interactions energy: -352.197
where: short stacking energy: -136.341
Base-Backbone interact. energy: -0.294
local terms energy: -150.145095
where:
bonds (distance) C4'-P energy: -27.760
bonds (distance) P-C4' energy: -32.467
flat angles C4'-P-C4' energy: -36.481
flat angles P-C4'-P energy: -15.922
tors. eta vs tors. theta energy: -37.516
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: 6
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -486.327825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.327825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.760479 (E_RNA)
where:
Base-Base interactions energy: -339.867
where: short stacking energy: -128.643
Base-Backbone interact. energy: -0.977
local terms energy: -145.916893
where:
bonds (distance) C4'-P energy: -29.138
bonds (distance) P-C4' energy: -26.343
flat angles C4'-P-C4' energy: -34.924
flat angles P-C4'-P energy: -23.898
tors. eta vs tors. theta energy: -31.612
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: 10
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -444.146367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.146367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.356519 (E_RNA)
where:
Base-Base interactions energy: -310.685
where: short stacking energy: -115.613
Base-Backbone interact. energy: 0.893
local terms energy: -134.564738
where:
bonds (distance) C4'-P energy: -27.130
bonds (distance) P-C4' energy: -28.393
flat angles C4'-P-C4' energy: -29.266
flat angles P-C4'-P energy: -21.891
tors. eta vs tors. theta energy: -27.884
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: 5
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -401.442246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.442246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.955120 (E_RNA)
where:
Base-Base interactions energy: -271.164
where: short stacking energy: -111.390
Base-Backbone interact. energy: -0.456
local terms energy: -130.335745
where:
bonds (distance) C4'-P energy: -22.209
bonds (distance) P-C4' energy: -34.278
flat angles C4'-P-C4' energy: -28.338
flat angles P-C4'-P energy: -20.444
tors. eta vs tors. theta energy: -25.066
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -424.844125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.844125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.895217 (E_RNA)
where:
Base-Base interactions energy: -296.202
where: short stacking energy: -115.299
Base-Backbone interact. energy: -0.596
local terms energy: -129.097279
where:
bonds (distance) C4'-P energy: -25.532
bonds (distance) P-C4' energy: -28.831
flat angles C4'-P-C4' energy: -28.704
flat angles P-C4'-P energy: -19.934
tors. eta vs tors. theta energy: -26.095
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -552.322003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.322003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.121199 (E_RNA)
where:
Base-Base interactions energy: -381.888
where: short stacking energy: -152.284
Base-Backbone interact. energy: -0.244
local terms energy: -170.989956
where:
bonds (distance) C4'-P energy: -39.159
bonds (distance) P-C4' energy: -25.995
flat angles C4'-P-C4' energy: -32.360
flat angles P-C4'-P energy: -25.124
tors. eta vs tors. theta energy: -48.351
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -539.562231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.562231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.823516 (E_RNA)
where:
Base-Base interactions energy: -365.850
where: short stacking energy: -155.397
Base-Backbone interact. energy: -2.693
local terms energy: -171.279927
where:
bonds (distance) C4'-P energy: -30.755
bonds (distance) P-C4' energy: -35.922
flat angles C4'-P-C4' energy: -35.459
flat angles P-C4'-P energy: -27.819
tors. eta vs tors. theta energy: -41.325
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -534.105119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.105119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.400311 (E_RNA)
where:
Base-Base interactions energy: -373.061
where: short stacking energy: -151.764
Base-Backbone interact. energy: 0.685
local terms energy: -162.023884
where:
bonds (distance) C4'-P energy: -27.177
bonds (distance) P-C4' energy: -29.629
flat angles C4'-P-C4' energy: -32.392
flat angles P-C4'-P energy: -24.476
tors. eta vs tors. theta energy: -48.350
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: 9
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -517.955777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.955777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.394404 (E_RNA)
where:
Base-Base interactions energy: -353.570
where: short stacking energy: -143.849
Base-Backbone interact. energy: -1.744
local terms energy: -163.079977
where:
bonds (distance) C4'-P energy: -33.788
bonds (distance) P-C4' energy: -36.199
flat angles C4'-P-C4' energy: -28.802
flat angles P-C4'-P energy: -16.184
tors. eta vs tors. theta energy: -48.107
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -517.395262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.395262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.560115 (E_RNA)
where:
Base-Base interactions energy: -367.240
where: short stacking energy: -154.904
Base-Backbone interact. energy: -0.807
local terms energy: -149.513266
where:
bonds (distance) C4'-P energy: -28.227
bonds (distance) P-C4' energy: -27.616
flat angles C4'-P-C4' energy: -31.560
flat angles P-C4'-P energy: -16.335
tors. eta vs tors. theta energy: -45.775
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: 4
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -484.747495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.747495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.673163 (E_RNA)
where:
Base-Base interactions energy: -330.845
where: short stacking energy: -129.564
Base-Backbone interact. energy: -0.733
local terms energy: -154.095143
where:
bonds (distance) C4'-P energy: -37.221
bonds (distance) P-C4' energy: -29.574
flat angles C4'-P-C4' energy: -32.839
flat angles P-C4'-P energy: -12.390
tors. eta vs tors. theta energy: -42.072
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -468.023511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.023511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.419386 (E_RNA)
where:
Base-Base interactions energy: -334.288
where: short stacking energy: -134.253
Base-Backbone interact. energy: -1.156
local terms energy: -132.975860
where:
bonds (distance) C4'-P energy: -31.022
bonds (distance) P-C4' energy: -18.391
flat angles C4'-P-C4' energy: -32.252
flat angles P-C4'-P energy: -14.600
tors. eta vs tors. theta energy: -36.711
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: 8, replica: 10
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -458.504915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.504915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.372064 (E_RNA)
where:
Base-Base interactions energy: -320.641
where: short stacking energy: -127.691
Base-Backbone interact. energy: -0.117
local terms energy: -138.613850
where:
bonds (distance) C4'-P energy: -26.374
bonds (distance) P-C4' energy: -26.991
flat angles C4'-P-C4' energy: -32.318
flat angles P-C4'-P energy: -17.270
tors. eta vs tors. theta energy: -35.660
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: 9, replica: 5
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -429.482532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.482532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.586253 (E_RNA)
where:
Base-Base interactions energy: -297.361
where: short stacking energy: -121.100
Base-Backbone interact. energy: -0.734
local terms energy: -134.490965
where:
bonds (distance) C4'-P energy: -28.818
bonds (distance) P-C4' energy: -32.074
flat angles C4'-P-C4' energy: -27.217
flat angles P-C4'-P energy: -15.228
tors. eta vs tors. theta energy: -31.154
Dist. restrs. and SS energy: 3.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -421.616253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.616253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.917884 (E_RNA)
where:
Base-Base interactions energy: -295.445
where: short stacking energy: -99.915
Base-Backbone interact. energy: -1.823
local terms energy: -124.650048
where:
bonds (distance) C4'-P energy: -20.928
bonds (distance) P-C4' energy: -29.458
flat angles C4'-P-C4' energy: -31.125
flat angles P-C4'-P energy: -11.410
tors. eta vs tors. theta energy: -31.729
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: 1, replica: 8
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -538.587101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.587101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.759681 (E_RNA)
where:
Base-Base interactions energy: -358.160
where: short stacking energy: -148.517
Base-Backbone interact. energy: -1.022
local terms energy: -179.577705
where:
bonds (distance) C4'-P energy: -29.962
bonds (distance) P-C4' energy: -34.068
flat angles C4'-P-C4' energy: -38.528
flat angles P-C4'-P energy: -32.075
tors. eta vs tors. theta energy: -44.944
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: 3
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -542.378746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.378746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.913484 (E_RNA)
where:
Base-Base interactions energy: -384.109
where: short stacking energy: -163.667
Base-Backbone interact. energy: -1.001
local terms energy: -157.803017
where:
bonds (distance) C4'-P energy: -25.433
bonds (distance) P-C4' energy: -36.957
flat angles C4'-P-C4' energy: -33.828
flat angles P-C4'-P energy: -13.704
tors. eta vs tors. theta energy: -47.882
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: 9
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -520.841598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.841598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.374769 (E_RNA)
where:
Base-Base interactions energy: -358.616
where: short stacking energy: -143.790
Base-Backbone interact. energy: -0.416
local terms energy: -162.343266
where:
bonds (distance) C4'-P energy: -28.088
bonds (distance) P-C4' energy: -27.812
flat angles C4'-P-C4' energy: -33.842
flat angles P-C4'-P energy: -29.472
tors. eta vs tors. theta energy: -43.130
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -527.542516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.542516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.736440 (E_RNA)
where:
Base-Base interactions energy: -353.408
where: short stacking energy: -148.364
Base-Backbone interact. energy: -1.630
local terms energy: -172.698825
where:
bonds (distance) C4'-P energy: -34.715
bonds (distance) P-C4' energy: -27.818
flat angles C4'-P-C4' energy: -35.679
flat angles P-C4'-P energy: -26.675
tors. eta vs tors. theta energy: -47.812
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: 7
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -503.313513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.313513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.297769 (E_RNA)
where:
Base-Base interactions energy: -362.904
where: short stacking energy: -137.155
Base-Backbone interact. energy: 0.359
local terms energy: -141.752669
where:
bonds (distance) C4'-P energy: -27.577
bonds (distance) P-C4' energy: -22.124
flat angles C4'-P-C4' energy: -33.490
flat angles P-C4'-P energy: -20.548
tors. eta vs tors. theta energy: -38.014
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: 4
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -498.106707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.106707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.572765 (E_RNA)
where:
Base-Base interactions energy: -346.443
where: short stacking energy: -139.910
Base-Backbone interact. energy: 1.581
local terms energy: -153.710967
where:
bonds (distance) C4'-P energy: -32.650
bonds (distance) P-C4' energy: -32.861
flat angles C4'-P-C4' energy: -29.096
flat angles P-C4'-P energy: -20.816
tors. eta vs tors. theta energy: -38.289
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: 490
Temperature: 1.200000
Total energy: -464.461177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.461177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.879600 (E_RNA)
where:
Base-Base interactions energy: -330.724
where: short stacking energy: -134.094
Base-Backbone interact. energy: -0.446
local terms energy: -133.709447
where:
bonds (distance) C4'-P energy: -19.969
bonds (distance) P-C4' energy: -36.033
flat angles C4'-P-C4' energy: -28.910
flat angles P-C4'-P energy: -10.195
tors. eta vs tors. theta energy: -38.602
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -447.433645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.433645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.667436 (E_RNA)
where:
Base-Base interactions energy: -304.560
where: short stacking energy: -115.535
Base-Backbone interact. energy: -1.008
local terms energy: -142.099275
where:
bonds (distance) C4'-P energy: -26.476
bonds (distance) P-C4' energy: -24.774
flat angles C4'-P-C4' energy: -33.340
flat angles P-C4'-P energy: -28.910
tors. eta vs tors. theta energy: -28.599
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: 9, replica: 5
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -410.777737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.777737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.620336 (E_RNA)
where:
Base-Base interactions energy: -301.152
where: short stacking energy: -121.339
Base-Backbone interact. energy: 1.327
local terms energy: -114.795326
where:
bonds (distance) C4'-P energy: -25.590
bonds (distance) P-C4' energy: -28.268
flat angles C4'-P-C4' energy: -26.165
flat angles P-C4'-P energy: -14.306
tors. eta vs tors. theta energy: -20.467
Dist. restrs. and SS energy: 3.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -433.543506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.543506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.051223 (E_RNA)
where:
Base-Base interactions energy: -296.753
where: short stacking energy: -110.761
Base-Backbone interact. energy: 0.456
local terms energy: -137.753971
where:
bonds (distance) C4'-P energy: -29.156
bonds (distance) P-C4' energy: -28.673
flat angles C4'-P-C4' energy: -32.114
flat angles P-C4'-P energy: -19.571
tors. eta vs tors. theta energy: -28.241
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: 8
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -551.199753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.199753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.531507 (E_RNA)
where:
Base-Base interactions energy: -380.354
where: short stacking energy: -157.829
Base-Backbone interact. energy: -0.550
local terms energy: -170.627635
where:
bonds (distance) C4'-P energy: -35.970
bonds (distance) P-C4' energy: -35.339
flat angles C4'-P-C4' energy: -37.792
flat angles P-C4'-P energy: -17.288
tors. eta vs tors. theta energy: -44.240
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -545.104889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.104889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.486652 (E_RNA)
where:
Base-Base interactions energy: -363.121
where: short stacking energy: -158.962
Base-Backbone interact. energy: -2.423
local terms energy: -179.943077
where:
bonds (distance) C4'-P energy: -34.621
bonds (distance) P-C4' energy: -33.916
flat angles C4'-P-C4' energy: -35.349
flat angles P-C4'-P energy: -29.053
tors. eta vs tors. theta energy: -47.004
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: 9
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -529.842460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.842460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.370448 (E_RNA)
where:
Base-Base interactions energy: -364.866
where: short stacking energy: -150.771
Base-Backbone interact. energy: -0.478
local terms energy: -165.026769
where:
bonds (distance) C4'-P energy: -31.417
bonds (distance) P-C4' energy: -38.400
flat angles C4'-P-C4' energy: -31.956
flat angles P-C4'-P energy: -23.477
tors. eta vs tors. theta energy: -39.777
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: 2
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -508.813833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.813833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.014781 (E_RNA)
where:
Base-Base interactions energy: -345.686
where: short stacking energy: -137.075
Base-Backbone interact. energy: -1.154
local terms energy: -162.175441
where:
bonds (distance) C4'-P energy: -32.386
bonds (distance) P-C4' energy: -29.436
flat angles C4'-P-C4' energy: -33.785
flat angles P-C4'-P energy: -20.865
tors. eta vs tors. theta energy: -45.702
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: 7
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -515.507444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.507444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.182116 (E_RNA)
where:
Base-Base interactions energy: -354.553
where: short stacking energy: -137.117
Base-Backbone interact. energy: 0.228
local terms energy: -162.857734
where:
bonds (distance) C4'-P energy: -31.776
bonds (distance) P-C4' energy: -30.119
flat angles C4'-P-C4' energy: -38.824
flat angles P-C4'-P energy: -24.928
tors. eta vs tors. theta energy: -37.210
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: 6, replica: 4
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -502.701338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.701338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.920423 (E_RNA)
where:
Base-Base interactions energy: -351.067
where: short stacking energy: -145.482
Base-Backbone interact. energy: -0.864
local terms energy: -150.989169
where:
bonds (distance) C4'-P energy: -21.892
bonds (distance) P-C4' energy: -30.402
flat angles C4'-P-C4' energy: -32.607
flat angles P-C4'-P energy: -23.412
tors. eta vs tors. theta energy: -42.677
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -469.919629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.919629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.339798 (E_RNA)
where:
Base-Base interactions energy: -338.062
where: short stacking energy: -137.216
Base-Backbone interact. energy: 0.034
local terms energy: -132.312007
where:
bonds (distance) C4'-P energy: -14.575
bonds (distance) P-C4' energy: -27.009
flat angles C4'-P-C4' energy: -37.570
flat angles P-C4'-P energy: -18.134
tors. eta vs tors. theta energy: -35.025
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: 8, replica: 5
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -433.497885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.497885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.949248 (E_RNA)
where:
Base-Base interactions energy: -300.114
where: short stacking energy: -120.029
Base-Backbone interact. energy: 0.065
local terms energy: -137.900031
where:
bonds (distance) C4'-P energy: -29.897
bonds (distance) P-C4' energy: -24.504
flat angles C4'-P-C4' energy: -36.306
flat angles P-C4'-P energy: -22.452
tors. eta vs tors. theta energy: -24.740
Dist. restrs. and SS energy: 4.451 (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: 6
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -448.168873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.168873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.724921 (E_RNA)
where:
Base-Base interactions energy: -314.017
where: short stacking energy: -122.971
Base-Backbone interact. energy: -0.960
local terms energy: -133.747658
where:
bonds (distance) C4'-P energy: -25.011
bonds (distance) P-C4' energy: -28.650
flat angles C4'-P-C4' energy: -32.757
flat angles P-C4'-P energy: -18.708
tors. eta vs tors. theta energy: -28.622
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -415.883063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.883063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.027817 (E_RNA)
where:
Base-Base interactions energy: -292.160
where: short stacking energy: -101.776
Base-Backbone interact. energy: 3.067
local terms energy: -126.934750
where:
bonds (distance) C4'-P energy: -18.923
bonds (distance) P-C4' energy: -24.466
flat angles C4'-P-C4' energy: -31.784
flat angles P-C4'-P energy: -20.348
tors. eta vs tors. theta energy: -31.414
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: 1, replica: 3
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -560.053457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.053457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.174208 (E_RNA)
where:
Base-Base interactions energy: -385.434
where: short stacking energy: -166.309
Base-Backbone interact. energy: -1.148
local terms energy: -173.592809
where:
bonds (distance) C4'-P energy: -32.613
bonds (distance) P-C4' energy: -32.760
flat angles C4'-P-C4' energy: -36.051
flat angles P-C4'-P energy: -24.048
tors. eta vs tors. theta energy: -48.120
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: 8
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -531.508769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.508769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.158348 (E_RNA)
where:
Base-Base interactions energy: -358.762
where: short stacking energy: -148.050
Base-Backbone interact. energy: -1.186
local terms energy: -172.209659
where:
bonds (distance) C4'-P energy: -38.130
bonds (distance) P-C4' energy: -36.946
flat angles C4'-P-C4' energy: -32.391
flat angles P-C4'-P energy: -27.147
tors. eta vs tors. theta energy: -37.596
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -538.335422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.335422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.016876 (E_RNA)
where:
Base-Base interactions energy: -380.046
where: short stacking energy: -153.315
Base-Backbone interact. energy: -0.450
local terms energy: -158.521391
where:
bonds (distance) C4'-P energy: -28.013
bonds (distance) P-C4' energy: -32.830
flat angles C4'-P-C4' energy: -35.000
flat angles P-C4'-P energy: -20.624
tors. eta vs tors. theta energy: -42.055
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -523.591660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.591660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.330291 (E_RNA)
where:
Base-Base interactions energy: -348.675
where: short stacking energy: -144.541
Base-Backbone interact. energy: -0.729
local terms energy: -174.926290
where:
bonds (distance) C4'-P energy: -34.588
bonds (distance) P-C4' energy: -28.943
flat angles C4'-P-C4' energy: -37.871
flat angles P-C4'-P energy: -27.341
tors. eta vs tors. theta energy: -46.184
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -506.462388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.462388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.130095 (E_RNA)
where:
Base-Base interactions energy: -358.781
where: short stacking energy: -129.719
Base-Backbone interact. energy: -0.535
local terms energy: -147.814198
where:
bonds (distance) C4'-P energy: -23.544
bonds (distance) P-C4' energy: -34.833
flat angles C4'-P-C4' energy: -32.205
flat angles P-C4'-P energy: -20.199
tors. eta vs tors. theta energy: -37.033
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: 6, replica: 7
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -489.471202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.471202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.906031 (E_RNA)
where:
Base-Base interactions energy: -336.133
where: short stacking energy: -136.235
Base-Backbone interact. energy: -0.962
local terms energy: -153.810636
where:
bonds (distance) C4'-P energy: -29.264
bonds (distance) P-C4' energy: -34.996
flat angles C4'-P-C4' energy: -33.363
flat angles P-C4'-P energy: -18.262
tors. eta vs tors. theta energy: -37.927
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: 7, replica: 5
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -450.722688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.722688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.309013 (E_RNA)
where:
Base-Base interactions energy: -314.432
where: short stacking energy: -114.849
Base-Backbone interact. energy: -0.705
local terms energy: -138.172688
where:
bonds (distance) C4'-P energy: -32.183
bonds (distance) P-C4' energy: -29.582
flat angles C4'-P-C4' energy: -25.204
flat angles P-C4'-P energy: -22.078
tors. eta vs tors. theta energy: -29.125
Dist. restrs. and SS energy: 2.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -457.745751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.745751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.294027 (E_RNA)
where:
Base-Base interactions energy: -321.139
where: short stacking energy: -126.774
Base-Backbone interact. energy: -1.152
local terms energy: -136.003185
where:
bonds (distance) C4'-P energy: -25.353
bonds (distance) P-C4' energy: -20.804
flat angles C4'-P-C4' energy: -35.565
flat angles P-C4'-P energy: -22.146
tors. eta vs tors. theta energy: -32.135
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: 1
=====================================
Write number: 492
Temperature: 1.300000
Total energy: -455.467714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.467714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.337135 (E_RNA)
where:
Base-Base interactions energy: -318.056
where: short stacking energy: -113.952
Base-Backbone interact. energy: 0.021
local terms energy: -138.301933
where:
bonds (distance) C4'-P energy: -30.459
bonds (distance) P-C4' energy: -27.503
flat angles C4'-P-C4' energy: -29.886
flat angles P-C4'-P energy: -22.988
tors. eta vs tors. theta energy: -27.466
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -425.305187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.305187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.101904 (E_RNA)
where:
Base-Base interactions energy: -301.773
where: short stacking energy: -123.180
Base-Backbone interact. energy: 0.476
local terms energy: -125.804648
where:
bonds (distance) C4'-P energy: -22.996
bonds (distance) P-C4' energy: -27.090
flat angles C4'-P-C4' energy: -31.181
flat angles P-C4'-P energy: -13.216
tors. eta vs tors. theta energy: -31.322
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -548.297317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.297317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.647950 (E_RNA)
where:
Base-Base interactions energy: -383.484
where: short stacking energy: -150.568
Base-Backbone interact. energy: -0.132
local terms energy: -165.032104
where:
bonds (distance) C4'-P energy: -30.149
bonds (distance) P-C4' energy: -38.064
flat angles C4'-P-C4' energy: -29.452
flat angles P-C4'-P energy: -21.977
tors. eta vs tors. theta energy: -45.390
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -552.942080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.942080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.565359 (E_RNA)
where:
Base-Base interactions energy: -392.480
where: short stacking energy: -162.610
Base-Backbone interact. energy: -1.325
local terms energy: -159.761142
where:
bonds (distance) C4'-P energy: -24.823
bonds (distance) P-C4' energy: -28.622
flat angles C4'-P-C4' energy: -40.515
flat angles P-C4'-P energy: -22.633
tors. eta vs tors. theta energy: -43.169
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: 8
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -520.293717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.293717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.856454 (E_RNA)
where:
Base-Base interactions energy: -357.602
where: short stacking energy: -143.487
Base-Backbone interact. energy: -0.628
local terms energy: -162.626052
where:
bonds (distance) C4'-P energy: -31.452
bonds (distance) P-C4' energy: -37.907
flat angles C4'-P-C4' energy: -30.421
flat angles P-C4'-P energy: -23.797
tors. eta vs tors. theta energy: -39.049
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: 9
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -516.891145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.891145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.603780 (E_RNA)
where:
Base-Base interactions energy: -358.001
where: short stacking energy: -144.771
Base-Backbone interact. energy: -1.532
local terms energy: -158.070171
where:
bonds (distance) C4'-P energy: -26.993
bonds (distance) P-C4' energy: -35.032
flat angles C4'-P-C4' energy: -36.266
flat angles P-C4'-P energy: -13.738
tors. eta vs tors. theta energy: -46.041
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: 5, replica: 4
=====================================
Write number: 493
Temperature: 1.100000
Total energy: -495.617182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.617182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.283268 (E_RNA)
where:
Base-Base interactions energy: -347.344
where: short stacking energy: -138.781
Base-Backbone interact. energy: 0.251
local terms energy: -149.190171
where:
bonds (distance) C4'-P energy: -31.299
bonds (distance) P-C4' energy: -26.310
flat angles C4'-P-C4' energy: -30.669
flat angles P-C4'-P energy: -22.804
tors. eta vs tors. theta energy: -38.108
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: 493
Temperature: 1.150000
Total energy: -478.314163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.314163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.965749 (E_RNA)
where:
Base-Base interactions energy: -335.689
where: short stacking energy: -145.070
Base-Backbone interact. energy: -1.746
local terms energy: -141.530827
where:
bonds (distance) C4'-P energy: -30.532
bonds (distance) P-C4' energy: -24.860
flat angles C4'-P-C4' energy: -26.306
flat angles P-C4'-P energy: -17.571
tors. eta vs tors. theta energy: -42.262
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: 5
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -447.506547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.506547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.556296 (E_RNA)
where:
Base-Base interactions energy: -325.723
where: short stacking energy: -127.923
Base-Backbone interact. energy: 1.015
local terms energy: -125.848330
where:
bonds (distance) C4'-P energy: -22.700
bonds (distance) P-C4' energy: -23.316
flat angles C4'-P-C4' energy: -37.393
flat angles P-C4'-P energy: -11.777
tors. eta vs tors. theta energy: -30.662
Dist. restrs. and SS energy: 3.050 (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: 1
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -453.839342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.839342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.153924 (E_RNA)
where:
Base-Base interactions energy: -323.468
where: short stacking energy: -121.657
Base-Backbone interact. energy: 1.081
local terms energy: -131.767176
where:
bonds (distance) C4'-P energy: -26.865
bonds (distance) P-C4' energy: -25.666
flat angles C4'-P-C4' energy: -30.325
flat angles P-C4'-P energy: -20.133
tors. eta vs tors. theta energy: -28.778
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: 10
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -437.902743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.902743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.127147 (E_RNA)
where:
Base-Base interactions energy: -300.028
where: short stacking energy: -116.138
Base-Backbone interact. energy: -0.630
local terms energy: -137.469114
where:
bonds (distance) C4'-P energy: -29.110
bonds (distance) P-C4' energy: -29.445
flat angles C4'-P-C4' energy: -29.670
flat angles P-C4'-P energy: -19.601
tors. eta vs tors. theta energy: -29.642
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: 10, replica: 6
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -425.859996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.859996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.128893 (E_RNA)
where:
Base-Base interactions energy: -294.834
where: short stacking energy: -114.417
Base-Backbone interact. energy: -0.824
local terms energy: -130.471198
where:
bonds (distance) C4'-P energy: -18.609
bonds (distance) P-C4' energy: -29.831
flat angles C4'-P-C4' energy: -28.214
flat angles P-C4'-P energy: -20.723
tors. eta vs tors. theta energy: -33.094
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: 1, replica: 3
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -554.492379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.492379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.632963 (E_RNA)
where:
Base-Base interactions energy: -378.797
where: short stacking energy: -160.465
Base-Backbone interact. energy: -1.159
local terms energy: -174.676108
where:
bonds (distance) C4'-P energy: -29.441
bonds (distance) P-C4' energy: -35.768
flat angles C4'-P-C4' energy: -41.999
flat angles P-C4'-P energy: -18.216
tors. eta vs tors. theta energy: -49.253
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: 2
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -534.365365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.365365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.150344 (E_RNA)
where:
Base-Base interactions energy: -363.011
where: short stacking energy: -150.580
Base-Backbone interact. energy: 0.477
local terms energy: -172.616671
where:
bonds (distance) C4'-P energy: -33.763
bonds (distance) P-C4' energy: -33.043
flat angles C4'-P-C4' energy: -38.192
flat angles P-C4'-P energy: -26.008
tors. eta vs tors. theta energy: -41.610
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: 3, replica: 9
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -528.571108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.571108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.128967 (E_RNA)
where:
Base-Base interactions energy: -368.698
where: short stacking energy: -145.474
Base-Backbone interact. energy: -0.990
local terms energy: -159.441040
where:
bonds (distance) C4'-P energy: -25.537
bonds (distance) P-C4' energy: -33.913
flat angles C4'-P-C4' energy: -30.364
flat angles P-C4'-P energy: -22.089
tors. eta vs tors. theta energy: -47.538
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: 4, replica: 8
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -531.037603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.037603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.637845 (E_RNA)
where:
Base-Base interactions energy: -367.921
where: short stacking energy: -153.589
Base-Backbone interact. energy: -0.451
local terms energy: -163.265942
where:
bonds (distance) C4'-P energy: -24.651
bonds (distance) P-C4' energy: -35.132
flat angles C4'-P-C4' energy: -40.366
flat angles P-C4'-P energy: -24.731
tors. eta vs tors. theta energy: -38.386
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: 7
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -492.526009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.526009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.910881 (E_RNA)
where:
Base-Base interactions energy: -339.249
where: short stacking energy: -132.980
Base-Backbone interact. energy: -0.638
local terms energy: -153.023839
where:
bonds (distance) C4'-P energy: -28.770
bonds (distance) P-C4' energy: -27.722
flat angles C4'-P-C4' energy: -32.067
flat angles P-C4'-P energy: -26.230
tors. eta vs tors. theta energy: -38.234
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: 4
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -484.009251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.009251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.983180 (E_RNA)
where:
Base-Base interactions energy: -347.474
where: short stacking energy: -138.298
Base-Backbone interact. energy: 2.872
local terms energy: -140.381716
where:
bonds (distance) C4'-P energy: -24.750
bonds (distance) P-C4' energy: -25.792
flat angles C4'-P-C4' energy: -37.230
flat angles P-C4'-P energy: -19.396
tors. eta vs tors. theta energy: -33.213
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -455.266572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.266572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.575700 (E_RNA)
where:
Base-Base interactions energy: -322.771
where: short stacking energy: -127.519
Base-Backbone interact. energy: -1.053
local terms energy: -131.750875
where:
bonds (distance) C4'-P energy: -23.943
bonds (distance) P-C4' energy: -25.031
flat angles C4'-P-C4' energy: -26.427
flat angles P-C4'-P energy: -20.353
tors. eta vs tors. theta energy: -35.996
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: 494
Temperature: 1.250000
Total energy: -456.434475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.434475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.151865 (E_RNA)
where:
Base-Base interactions energy: -313.080
where: short stacking energy: -125.767
Base-Backbone interact. energy: -2.320
local terms energy: -141.751965
where:
bonds (distance) C4'-P energy: -27.610
bonds (distance) P-C4' energy: -32.609
flat angles C4'-P-C4' energy: -28.938
flat angles P-C4'-P energy: -19.508
tors. eta vs tors. theta energy: -33.087
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: 10
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -452.778300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.778300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.241930 (E_RNA)
where:
Base-Base interactions energy: -316.186
where: short stacking energy: -129.304
Base-Backbone interact. energy: -0.045
local terms energy: -137.011088
where:
bonds (distance) C4'-P energy: -28.870
bonds (distance) P-C4' energy: -28.936
flat angles C4'-P-C4' energy: -29.572
flat angles P-C4'-P energy: -17.319
tors. eta vs tors. theta energy: -32.314
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: 10, replica: 6
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -398.748650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.748650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.060475 (E_RNA)
where:
Base-Base interactions energy: -285.730
where: short stacking energy: -107.024
Base-Backbone interact. energy: -0.380
local terms energy: -121.950410
where:
bonds (distance) C4'-P energy: -20.820
bonds (distance) P-C4' energy: -22.264
flat angles C4'-P-C4' energy: -29.466
flat angles P-C4'-P energy: -17.823
tors. eta vs tors. theta energy: -31.578
Dist. restrs. and SS energy: 9.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -554.281436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.281436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.774650 (E_RNA)
where:
Base-Base interactions energy: -381.128
where: short stacking energy: -152.020
Base-Backbone interact. energy: -0.374
local terms energy: -173.272275
where:
bonds (distance) C4'-P energy: -33.035
bonds (distance) P-C4' energy: -33.890
flat angles C4'-P-C4' energy: -38.372
flat angles P-C4'-P energy: -22.268
tors. eta vs tors. theta energy: -45.708
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: 9
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -533.700799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.700799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.893734 (E_RNA)
where:
Base-Base interactions energy: -357.309
where: short stacking energy: -151.899
Base-Backbone interact. energy: 0.121
local terms energy: -176.705289
where:
bonds (distance) C4'-P energy: -30.702
bonds (distance) P-C4' energy: -37.566
flat angles C4'-P-C4' energy: -38.321
flat angles P-C4'-P energy: -24.945
tors. eta vs tors. theta energy: -45.170
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: 495
Temperature: 1.000000
Total energy: -537.478927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.478927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.090934 (E_RNA)
where:
Base-Base interactions energy: -377.100
where: short stacking energy: -152.860
Base-Backbone interact. energy: -0.180
local terms energy: -160.811275
where:
bonds (distance) C4'-P energy: -31.355
bonds (distance) P-C4' energy: -32.333
flat angles C4'-P-C4' energy: -33.148
flat angles P-C4'-P energy: -18.802
tors. eta vs tors. theta energy: -45.173
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: 7
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -519.456692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.456692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.503630 (E_RNA)
where:
Base-Base interactions energy: -357.393
where: short stacking energy: -140.918
Base-Backbone interact. energy: -0.656
local terms energy: -162.454031
where:
bonds (distance) C4'-P energy: -32.640
bonds (distance) P-C4' energy: -30.428
flat angles C4'-P-C4' energy: -31.690
flat angles P-C4'-P energy: -21.290
tors. eta vs tors. theta energy: -46.406
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -514.544203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.544203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.011083 (E_RNA)
where:
Base-Base interactions energy: -358.917
where: short stacking energy: -150.271
Base-Backbone interact. energy: -0.261
local terms energy: -155.832695
where:
bonds (distance) C4'-P energy: -26.203
bonds (distance) P-C4' energy: -30.772
flat angles C4'-P-C4' energy: -36.875
flat angles P-C4'-P energy: -22.987
tors. eta vs tors. theta energy: -38.996
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -490.555543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.555543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.111697 (E_RNA)
where:
Base-Base interactions energy: -344.051
where: short stacking energy: -130.733
Base-Backbone interact. energy: -0.400
local terms energy: -147.661489
where:
bonds (distance) C4'-P energy: -24.926
bonds (distance) P-C4' energy: -31.404
flat angles C4'-P-C4' energy: -32.869
flat angles P-C4'-P energy: -19.844
tors. eta vs tors. theta energy: -38.618
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: 7, replica: 1
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -455.826964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.826964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.875339 (E_RNA)
where:
Base-Base interactions energy: -328.866
where: short stacking energy: -118.667
Base-Backbone interact. energy: -1.013
local terms energy: -125.996356
where:
bonds (distance) C4'-P energy: -20.663
bonds (distance) P-C4' energy: -26.483
flat angles C4'-P-C4' energy: -30.370
flat angles P-C4'-P energy: -19.874
tors. eta vs tors. theta energy: -28.606
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: 8, replica: 10
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -464.570045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.570045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.135972 (E_RNA)
where:
Base-Base interactions energy: -316.364
where: short stacking energy: -120.639
Base-Backbone interact. energy: -1.478
local terms energy: -147.293761
where:
bonds (distance) C4'-P energy: -26.678
bonds (distance) P-C4' energy: -29.112
flat angles C4'-P-C4' energy: -36.651
flat angles P-C4'-P energy: -25.061
tors. eta vs tors. theta energy: -29.792
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: 5
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -420.501491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.501491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.931308 (E_RNA)
where:
Base-Base interactions energy: -293.387
where: short stacking energy: -119.592
Base-Backbone interact. energy: -1.094
local terms energy: -127.450406
where:
bonds (distance) C4'-P energy: -28.417
bonds (distance) P-C4' energy: -18.516
flat angles C4'-P-C4' energy: -26.172
flat angles P-C4'-P energy: -21.180
tors. eta vs tors. theta energy: -33.165
Dist. restrs. and SS energy: 1.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -402.908729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.908729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.169349 (E_RNA)
where:
Base-Base interactions energy: -267.873
where: short stacking energy: -103.280
Base-Backbone interact. energy: -0.913
local terms energy: -137.383115
where:
bonds (distance) C4'-P energy: -29.796
bonds (distance) P-C4' energy: -35.351
flat angles C4'-P-C4' energy: -29.942
flat angles P-C4'-P energy: -16.074
tors. eta vs tors. theta energy: -26.220
Dist. restrs. and SS energy: 3.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -555.166759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.166759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.260834 (E_RNA)
where:
Base-Base interactions energy: -375.249
where: short stacking energy: -168.527
Base-Backbone interact. energy: -1.885
local terms energy: -178.126267
where:
bonds (distance) C4'-P energy: -29.214
bonds (distance) P-C4' energy: -38.253
flat angles C4'-P-C4' energy: -37.309
flat angles P-C4'-P energy: -26.874
tors. eta vs tors. theta energy: -46.477
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: 2, replica: 3
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -557.527066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.527066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.345442 (E_RNA)
where:
Base-Base interactions energy: -378.294
where: short stacking energy: -160.081
Base-Backbone interact. energy: -1.183
local terms energy: -178.868426
where:
bonds (distance) C4'-P energy: -33.375
bonds (distance) P-C4' energy: -38.199
flat angles C4'-P-C4' energy: -38.487
flat angles P-C4'-P energy: -20.249
tors. eta vs tors. theta energy: -48.558
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: 3, replica: 7
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -514.297200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.297200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.755647 (E_RNA)
where:
Base-Base interactions energy: -347.835
where: short stacking energy: -138.274
Base-Backbone interact. energy: -0.341
local terms energy: -166.579833
where:
bonds (distance) C4'-P energy: -32.866
bonds (distance) P-C4' energy: -29.923
flat angles C4'-P-C4' energy: -38.693
flat angles P-C4'-P energy: -23.232
tors. eta vs tors. theta energy: -41.866
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: 496
Temperature: 1.050000
Total energy: -516.415240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.415240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.796400 (E_RNA)
where:
Base-Base interactions energy: -351.897
where: short stacking energy: -142.453
Base-Backbone interact. energy: -2.237
local terms energy: -162.662548
where:
bonds (distance) C4'-P energy: -33.605
bonds (distance) P-C4' energy: -35.478
flat angles C4'-P-C4' energy: -35.947
flat angles P-C4'-P energy: -19.837
tors. eta vs tors. theta energy: -37.795
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: 4
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -510.568163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.568163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.714285 (E_RNA)
where:
Base-Base interactions energy: -341.267
where: short stacking energy: -137.249
Base-Backbone interact. energy: -0.462
local terms energy: -169.985572
where:
bonds (distance) C4'-P energy: -29.888
bonds (distance) P-C4' energy: -35.827
flat angles C4'-P-C4' energy: -37.292
flat angles P-C4'-P energy: -24.874
tors. eta vs tors. theta energy: -42.105
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: 6, replica: 8
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -497.228774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.228774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.499724 (E_RNA)
where:
Base-Base interactions energy: -336.434
where: short stacking energy: -134.802
Base-Backbone interact. energy: -1.380
local terms energy: -160.685584
where:
bonds (distance) C4'-P energy: -26.595
bonds (distance) P-C4' energy: -36.444
flat angles C4'-P-C4' energy: -36.793
flat angles P-C4'-P energy: -20.224
tors. eta vs tors. theta energy: -40.629
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -465.878978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.878978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.138469 (E_RNA)
where:
Base-Base interactions energy: -317.818
where: short stacking energy: -129.881
Base-Backbone interact. energy: 0.576
local terms energy: -148.896667
where:
bonds (distance) C4'-P energy: -34.919
bonds (distance) P-C4' energy: -36.522
flat angles C4'-P-C4' energy: -31.747
flat angles P-C4'-P energy: -10.251
tors. eta vs tors. theta energy: -35.457
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: 1
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -455.023702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.023702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.620955 (E_RNA)
where:
Base-Base interactions energy: -317.353
where: short stacking energy: -120.216
Base-Backbone interact. energy: 0.509
local terms energy: -138.777015
where:
bonds (distance) C4'-P energy: -29.217
bonds (distance) P-C4' energy: -29.829
flat angles C4'-P-C4' energy: -29.829
flat angles P-C4'-P energy: -18.371
tors. eta vs tors. theta energy: -31.531
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -413.599081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.599081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.625003 (E_RNA)
where:
Base-Base interactions energy: -287.090
where: short stacking energy: -109.127
Base-Backbone interact. energy: -0.242
local terms energy: -127.292843
where:
bonds (distance) C4'-P energy: -20.133
bonds (distance) P-C4' energy: -34.197
flat angles C4'-P-C4' energy: -29.523
flat angles P-C4'-P energy: -17.387
tors. eta vs tors. theta energy: -26.052
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -407.770979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.770979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.887634 (E_RNA)
where:
Base-Base interactions energy: -282.297
where: short stacking energy: -121.987
Base-Backbone interact. energy: -0.268
local terms energy: -132.322333
where:
bonds (distance) C4'-P energy: -27.574
bonds (distance) P-C4' energy: -31.957
flat angles C4'-P-C4' energy: -24.991
flat angles P-C4'-P energy: -18.434
tors. eta vs tors. theta energy: -29.366
Dist. restrs. and SS energy: 7.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -541.291301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.291301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.807425 (E_RNA)
where:
Base-Base interactions energy: -370.377
where: short stacking energy: -155.492
Base-Backbone interact. energy: -0.242
local terms energy: -171.187867
where:
bonds (distance) C4'-P energy: -33.406
bonds (distance) P-C4' energy: -32.907
flat angles C4'-P-C4' energy: -35.067
flat angles P-C4'-P energy: -20.279
tors. eta vs tors. theta energy: -49.528
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -542.436493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.436493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.051633 (E_RNA)
where:
Base-Base interactions energy: -377.921
where: short stacking energy: -153.202
Base-Backbone interact. energy: -1.059
local terms energy: -164.071977
where:
bonds (distance) C4'-P energy: -30.588
bonds (distance) P-C4' energy: -31.206
flat angles C4'-P-C4' energy: -37.375
flat angles P-C4'-P energy: -21.430
tors. eta vs tors. theta energy: -43.473
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: 497
Temperature: 1.000000
Total energy: -515.820725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.820725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.086692 (E_RNA)
where:
Base-Base interactions energy: -360.568
where: short stacking energy: -144.197
Base-Backbone interact. energy: -0.164
local terms energy: -155.355133
where:
bonds (distance) C4'-P energy: -26.016
bonds (distance) P-C4' energy: -32.580
flat angles C4'-P-C4' energy: -34.279
flat angles P-C4'-P energy: -23.035
tors. eta vs tors. theta energy: -39.445
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: 4, replica: 4
=====================================
Write number: 497
Temperature: 1.050000
Total energy: -521.164248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.164248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.978668 (E_RNA)
where:
Base-Base interactions energy: -359.175
where: short stacking energy: -138.145
Base-Backbone interact. energy: 0.513
local terms energy: -163.317367
where:
bonds (distance) C4'-P energy: -33.485
bonds (distance) P-C4' energy: -36.147
flat angles C4'-P-C4' energy: -30.818
flat angles P-C4'-P energy: -19.182
tors. eta vs tors. theta energy: -43.685
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 497
Temperature: 1.100000
Total energy: -505.897840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.897840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.917611 (E_RNA)
where:
Base-Base interactions energy: -349.418
where: short stacking energy: -137.356
Base-Backbone interact. energy: -0.118
local terms energy: -157.381185
where:
bonds (distance) C4'-P energy: -28.132
bonds (distance) P-C4' energy: -34.536
flat angles C4'-P-C4' energy: -36.741
flat angles P-C4'-P energy: -21.617
tors. eta vs tors. theta energy: -36.355
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 497
Temperature: 1.150000
Total energy: -470.706351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.706351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.775272 (E_RNA)
where:
Base-Base interactions energy: -327.405
where: short stacking energy: -135.507
Base-Backbone interact. energy: -0.739
local terms energy: -143.630769
where:
bonds (distance) C4'-P energy: -30.632
bonds (distance) P-C4' energy: -29.713
flat angles C4'-P-C4' energy: -31.004
flat angles P-C4'-P energy: -13.185
tors. eta vs tors. theta energy: -39.097
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -495.563164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.563164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.936210 (E_RNA)
where:
Base-Base interactions energy: -336.446
where: short stacking energy: -133.004
Base-Backbone interact. energy: -0.491
local terms energy: -158.998623
where:
bonds (distance) C4'-P energy: -31.189
bonds (distance) P-C4' energy: -35.039
flat angles C4'-P-C4' energy: -30.757
flat angles P-C4'-P energy: -21.977
tors. eta vs tors. theta energy: -40.037
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -444.880128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.880128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.893141 (E_RNA)
where:
Base-Base interactions energy: -308.643
where: short stacking energy: -122.938
Base-Backbone interact. energy: -0.181
local terms energy: -137.068833
where:
bonds (distance) C4'-P energy: -25.022
bonds (distance) P-C4' energy: -28.589
flat angles C4'-P-C4' energy: -31.840
flat angles P-C4'-P energy: -15.967
tors. eta vs tors. theta energy: -35.650
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: 9, replica: 1
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -435.642294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.642294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.228881 (E_RNA)
where:
Base-Base interactions energy: -318.407
where: short stacking energy: -131.806
Base-Backbone interact. energy: 0.022
local terms energy: -117.844139
where:
bonds (distance) C4'-P energy: -31.976
bonds (distance) P-C4' energy: -18.684
flat angles C4'-P-C4' energy: -24.288
flat angles P-C4'-P energy: -10.794
tors. eta vs tors. theta energy: -32.102
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -415.166267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.166267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.297935 (E_RNA)
where:
Base-Base interactions energy: -304.377
where: short stacking energy: -111.599
Base-Backbone interact. energy: 0.380
local terms energy: -115.300900
where:
bonds (distance) C4'-P energy: -20.113
bonds (distance) P-C4' energy: -26.645
flat angles C4'-P-C4' energy: -29.511
flat angles P-C4'-P energy: -13.966
tors. eta vs tors. theta energy: -25.067
Dist. restrs. and SS energy: 4.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -551.781960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.781960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.672601 (E_RNA)
where:
Base-Base interactions energy: -369.723
where: short stacking energy: -156.057
Base-Backbone interact. energy: 0.356
local terms energy: -183.305914
where:
bonds (distance) C4'-P energy: -36.053
bonds (distance) P-C4' energy: -37.576
flat angles C4'-P-C4' energy: -38.359
flat angles P-C4'-P energy: -26.472
tors. eta vs tors. theta energy: -44.846
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: 2, replica: 9
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -537.603181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.603181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.033202 (E_RNA)
where:
Base-Base interactions energy: -375.904
where: short stacking energy: -164.079
Base-Backbone interact. energy: 0.283
local terms energy: -162.412206
where:
bonds (distance) C4'-P energy: -31.256
bonds (distance) P-C4' energy: -35.083
flat angles C4'-P-C4' energy: -33.776
flat angles P-C4'-P energy: -16.454
tors. eta vs tors. theta energy: -45.844
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: 498
Temperature: 1.000000
Total energy: -517.218390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.218390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.083296 (E_RNA)
where:
Base-Base interactions energy: -344.613
where: short stacking energy: -144.416
Base-Backbone interact. energy: -1.363
local terms energy: -172.107252
where:
bonds (distance) C4'-P energy: -37.638
bonds (distance) P-C4' energy: -34.500
flat angles C4'-P-C4' energy: -33.589
flat angles P-C4'-P energy: -23.313
tors. eta vs tors. theta energy: -43.067
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -523.054011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.054011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.636311 (E_RNA)
where:
Base-Base interactions energy: -357.293
where: short stacking energy: -152.862
Base-Backbone interact. energy: -0.712
local terms energy: -165.631420
where:
bonds (distance) C4'-P energy: -26.879
bonds (distance) P-C4' energy: -35.026
flat angles C4'-P-C4' energy: -35.520
flat angles P-C4'-P energy: -24.003
tors. eta vs tors. theta energy: -44.203
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -517.665616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.665616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.849499 (E_RNA)
where:
Base-Base interactions energy: -370.019
where: short stacking energy: -141.927
Base-Backbone interact. energy: -0.743
local terms energy: -148.087811
where:
bonds (distance) C4'-P energy: -27.909
bonds (distance) P-C4' energy: -22.441
flat angles C4'-P-C4' energy: -34.930
flat angles P-C4'-P energy: -21.821
tors. eta vs tors. theta energy: -40.987
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: 10
=====================================
Write number: 498
Temperature: 1.150000
Total energy: -485.586660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.586660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.887237 (E_RNA)
where:
Base-Base interactions energy: -335.755
where: short stacking energy: -131.017
Base-Backbone interact. energy: -0.346
local terms energy: -149.785788
where:
bonds (distance) C4'-P energy: -25.091
bonds (distance) P-C4' energy: -30.969
flat angles C4'-P-C4' energy: -35.877
flat angles P-C4'-P energy: -22.239
tors. eta vs tors. theta energy: -35.609
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: 8
=====================================
Write number: 498
Temperature: 1.200000
Total energy: -474.683855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.683855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.473322 (E_RNA)
where:
Base-Base interactions energy: -340.479
where: short stacking energy: -134.179
Base-Backbone interact. energy: 4.412
local terms energy: -139.406996
where:
bonds (distance) C4'-P energy: -21.013
bonds (distance) P-C4' energy: -34.587
flat angles C4'-P-C4' energy: -37.605
flat angles P-C4'-P energy: -15.216
tors. eta vs tors. theta energy: -30.985
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -442.222361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.222361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.969329 (E_RNA)
where:
Base-Base interactions energy: -317.673
where: short stacking energy: -116.481
Base-Backbone interact. energy: 1.080
local terms energy: -129.376559
where:
bonds (distance) C4'-P energy: -25.818
bonds (distance) P-C4' energy: -18.563
flat angles C4'-P-C4' energy: -36.039
flat angles P-C4'-P energy: -23.540
tors. eta vs tors. theta energy: -25.416
Dist. restrs. and SS energy: 3.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -430.282332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.282332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.585940 (E_RNA)
where:
Base-Base interactions energy: -297.111
where: short stacking energy: -117.124
Base-Backbone interact. energy: -0.958
local terms energy: -137.517643
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -29.223
flat angles C4'-P-C4' energy: -32.894
flat angles P-C4'-P energy: -16.029
tors. eta vs tors. theta energy: -29.582
Dist. restrs. and SS energy: 5.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -429.783311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.783311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.349560 (E_RNA)
where:
Base-Base interactions energy: -300.694
where: short stacking energy: -116.526
Base-Backbone interact. energy: -0.963
local terms energy: -129.693427
where:
bonds (distance) C4'-P energy: -28.766
bonds (distance) P-C4' energy: -31.156
flat angles C4'-P-C4' energy: -22.567
flat angles P-C4'-P energy: -20.063
tors. eta vs tors. theta energy: -27.142
Dist. restrs. and SS energy: 1.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -564.433869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.433869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.133622 (E_RNA)
where:
Base-Base interactions energy: -384.942
where: short stacking energy: -163.903
Base-Backbone interact. energy: -0.308
local terms energy: -179.883787
where:
bonds (distance) C4'-P energy: -35.800
bonds (distance) P-C4' energy: -32.795
flat angles C4'-P-C4' energy: -36.631
flat angles P-C4'-P energy: -26.152
tors. eta vs tors. theta energy: -48.505
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: 2, replica: 7
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -546.164181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.164181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.403371 (E_RNA)
where:
Base-Base interactions energy: -376.595
where: short stacking energy: -160.354
Base-Backbone interact. energy: -0.349
local terms energy: -169.459499
where:
bonds (distance) C4'-P energy: -36.000
bonds (distance) P-C4' energy: -27.761
flat angles C4'-P-C4' energy: -38.150
flat angles P-C4'-P energy: -20.055
tors. eta vs tors. theta energy: -47.493
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 499
Temperature: 1.000000
Total energy: -533.961407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.961407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.362940 (E_RNA)
where:
Base-Base interactions energy: -359.285
where: short stacking energy: -149.842
Base-Backbone interact. energy: -0.140
local terms energy: -175.937591
where:
bonds (distance) C4'-P energy: -31.467
bonds (distance) P-C4' energy: -35.869
flat angles C4'-P-C4' energy: -39.077
flat angles P-C4'-P energy: -25.543
tors. eta vs tors. theta energy: -43.980
Dist. restrs. and SS energy: 1.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -524.994080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.994080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.332530 (E_RNA)
where:
Base-Base interactions energy: -359.752
where: short stacking energy: -146.056
Base-Backbone interact. energy: -0.536
local terms energy: -165.044388
where:
bonds (distance) C4'-P energy: -29.492
bonds (distance) P-C4' energy: -30.887
flat angles C4'-P-C4' energy: -34.704
flat angles P-C4'-P energy: -22.384
tors. eta vs tors. theta energy: -47.577
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: 2
=====================================
Write number: 499
Temperature: 1.100000
Total energy: -490.603571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.603571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.344928 (E_RNA)
where:
Base-Base interactions energy: -330.386
where: short stacking energy: -131.016
Base-Backbone interact. energy: -2.100
local terms energy: -159.859753
where:
bonds (distance) C4'-P energy: -32.096
bonds (distance) P-C4' energy: -33.261
flat angles C4'-P-C4' energy: -37.483
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -34.960
Dist. restrs. and SS energy: 1.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 499
Temperature: 1.150000
Total energy: -488.030455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.030455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.800868 (E_RNA)
where:
Base-Base interactions energy: -341.271
where: short stacking energy: -135.674
Base-Backbone interact. energy: 2.196
local terms energy: -149.725195
where:
bonds (distance) C4'-P energy: -25.141
bonds (distance) P-C4' energy: -31.791
flat angles C4'-P-C4' energy: -30.455
flat angles P-C4'-P energy: -21.614
tors. eta vs tors. theta energy: -40.724
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: 10
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -467.564212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.564212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.760148 (E_RNA)
where:
Base-Base interactions energy: -332.692
where: short stacking energy: -138.960
Base-Backbone interact. energy: -1.870
local terms energy: -133.198402
where:
bonds (distance) C4'-P energy: -28.200
bonds (distance) P-C4' energy: -27.975
flat angles C4'-P-C4' energy: -32.101
flat angles P-C4'-P energy: -11.876
tors. eta vs tors. theta energy: -33.046
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: 499
Temperature: 1.250000
Total energy: -419.160395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.160395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.274608 (E_RNA)
where:
Base-Base interactions energy: -298.432
where: short stacking energy: -110.238
Base-Backbone interact. energy: 2.237
local terms energy: -127.079486
where:
bonds (distance) C4'-P energy: -30.433
bonds (distance) P-C4' energy: -23.589
flat angles C4'-P-C4' energy: -25.341
flat angles P-C4'-P energy: -14.081
tors. eta vs tors. theta energy: -33.635
Dist. restrs. and SS energy: 4.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 499
Temperature: 1.300000
Total energy: -439.527120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.527120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.070099 (E_RNA)
where:
Base-Base interactions energy: -314.467
where: short stacking energy: -115.378
Base-Backbone interact. energy: -0.251
local terms energy: -126.352260
where:
bonds (distance) C4'-P energy: -28.070
bonds (distance) P-C4' energy: -25.955
flat angles C4'-P-C4' energy: -25.893
flat angles P-C4'-P energy: -13.441
tors. eta vs tors. theta energy: -32.994
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: 10, replica: 1
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -428.589973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.589973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.397784 (E_RNA)
where:
Base-Base interactions energy: -297.202
where: short stacking energy: -110.000
Base-Backbone interact. energy: 1.464
local terms energy: -133.659705
where:
bonds (distance) C4'-P energy: -27.015
bonds (distance) P-C4' energy: -26.258
flat angles C4'-P-C4' energy: -35.214
flat angles P-C4'-P energy: -13.054
tors. eta vs tors. theta energy: -32.119
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: 3
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -557.928895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.928895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.506067 (E_RNA)
where:
Base-Base interactions energy: -384.356
where: short stacking energy: -157.752
Base-Backbone interact. energy: -2.440
local terms energy: -171.709950
where:
bonds (distance) C4'-P energy: -33.550
bonds (distance) P-C4' energy: -34.682
flat angles C4'-P-C4' energy: -37.110
flat angles P-C4'-P energy: -20.815
tors. eta vs tors. theta energy: -45.553
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: 7
=====================================
Write number: 500
Temperature: 0.950000
Total energy: -542.013761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.013761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.636211 (E_RNA)
where:
Base-Base interactions energy: -380.551
where: short stacking energy: -152.388
Base-Backbone interact. energy: -1.047
local terms energy: -161.038788
where:
bonds (distance) C4'-P energy: -27.474
bonds (distance) P-C4' energy: -27.432
flat angles C4'-P-C4' energy: -37.429
flat angles P-C4'-P energy: -25.553
tors. eta vs tors. theta energy: -43.151
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: 3, replica: 4
=====================================
Write number: 500
Temperature: 1.000000
Total energy: -528.800705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.800705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.176632 (E_RNA)
where:
Base-Base interactions energy: -367.011
where: short stacking energy: -148.569
Base-Backbone interact. energy: 0.553
local terms energy: -162.719282
where:
bonds (distance) C4'-P energy: -31.056
bonds (distance) P-C4' energy: -26.146
flat angles C4'-P-C4' energy: -40.066
flat angles P-C4'-P energy: -22.625
tors. eta vs tors. theta energy: -42.827
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 500
Temperature: 1.050000
Total energy: -515.600663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.600663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.885201 (E_RNA)
where:
Base-Base interactions energy: -353.030
where: short stacking energy: -149.441
Base-Backbone interact. energy: -0.799
local terms energy: -162.056600
where:
bonds (distance) C4'-P energy: -35.319
bonds (distance) P-C4' energy: -29.355
flat angles C4'-P-C4' energy: -36.448
flat angles P-C4'-P energy: -17.255
tors. eta vs tors. theta energy: -43.680
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: 5, replica: 2
=====================================
Write number: 500
Temperature: 1.100000
Total energy: -501.979134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.979134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.217883 (E_RNA)
where:
Base-Base interactions energy: -354.405
where: short stacking energy: -140.705
Base-Backbone interact. energy: -0.469
local terms energy: -147.343756
where:
bonds (distance) C4'-P energy: -29.149
bonds (distance) P-C4' energy: -25.522
flat angles C4'-P-C4' energy: -26.724
flat angles P-C4'-P energy: -20.854
tors. eta vs tors. theta energy: -45.096
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 500
Temperature: 1.150000
Total energy: -504.007765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.007765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.399176 (E_RNA)
where:
Base-Base interactions energy: -350.846
where: short stacking energy: -148.977
Base-Backbone interact. energy: 1.289
local terms energy: -154.842129
where:
bonds (distance) C4'-P energy: -31.034
bonds (distance) P-C4' energy: -34.204
flat angles C4'-P-C4' energy: -31.933
flat angles P-C4'-P energy: -16.951
tors. eta vs tors. theta energy: -40.720
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: 500
Temperature: 1.200000
Total energy: -471.617880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.617880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.814516 (E_RNA)
where:
Base-Base interactions energy: -323.739
where: short stacking energy: -125.970
Base-Backbone interact. energy: -1.228
local terms energy: -146.847235
where:
bonds (distance) C4'-P energy: -22.506
bonds (distance) P-C4' energy: -30.460
flat angles C4'-P-C4' energy: -35.925
flat angles P-C4'-P energy: -25.736
tors. eta vs tors. theta energy: -32.220
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: 6
=====================================
Write number: 500
Temperature: 1.250000
Total energy: -423.853314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.853314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.332390 (E_RNA)
where:
Base-Base interactions energy: -295.617
where: short stacking energy: -116.925
Base-Backbone interact. energy: 0.355
local terms energy: -134.070146
where:
bonds (distance) C4'-P energy: -25.973
bonds (distance) P-C4' energy: -35.942
flat angles C4'-P-C4' energy: -32.961
flat angles P-C4'-P energy: -14.057
tors. eta vs tors. theta energy: -25.138
Dist. restrs. and SS energy: 5.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 500
Temperature: 1.300000
Total energy: -436.110700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.110700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.897915 (E_RNA)
where:
Base-Base interactions energy: -300.429
where: short stacking energy: -118.070
Base-Backbone interact. energy: -0.290
local terms energy: -136.178883
where:
bonds (distance) C4'-P energy: -29.391
bonds (distance) P-C4' energy: -33.878
flat angles C4'-P-C4' energy: -22.193
flat angles P-C4'-P energy: -18.244
tors. eta vs tors. theta energy: -32.473
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -429.881452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.881452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.152398 (E_RNA)
where:
Base-Base interactions energy: -292.419
where: short stacking energy: -107.804
Base-Backbone interact. energy: -1.482
local terms energy: -137.251631
where:
bonds (distance) C4'-P energy: -30.828
bonds (distance) P-C4' energy: -28.586
flat angles C4'-P-C4' energy: -30.644
flat angles P-C4'-P energy: -15.188
tors. eta vs tors. theta energy: -32.006
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -553.023610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.023610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.068950 (E_RNA)
where:
Base-Base interactions energy: -381.540
where: short stacking energy: -154.499
Base-Backbone interact. energy: -1.479
local terms energy: -170.049546
where:
bonds (distance) C4'-P energy: -29.722
bonds (distance) P-C4' energy: -38.773
flat angles C4'-P-C4' energy: -38.282
flat angles P-C4'-P energy: -21.684
tors. eta vs tors. theta energy: -41.589
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: 7
=====================================
Write number: 501
Temperature: 0.950000
Total energy: -543.989205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.989205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.308366 (E_RNA)
where:
Base-Base interactions energy: -373.811
where: short stacking energy: -145.956
Base-Backbone interact. energy: -0.630
local terms energy: -169.867175
where:
bonds (distance) C4'-P energy: -34.305
bonds (distance) P-C4' energy: -38.765
flat angles C4'-P-C4' energy: -34.886
flat angles P-C4'-P energy: -20.556
tors. eta vs tors. theta energy: -41.356
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: 501
Temperature: 1.000000
Total energy: -531.524150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.524150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.166356 (E_RNA)
where:
Base-Base interactions energy: -363.579
where: short stacking energy: -147.039
Base-Backbone interact. energy: -1.213
local terms energy: -167.374340
where:
bonds (distance) C4'-P energy: -32.517
bonds (distance) P-C4' energy: -35.350
flat angles C4'-P-C4' energy: -34.119
flat angles P-C4'-P energy: -21.633
tors. eta vs tors. theta energy: -43.756
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: 9
=====================================
Write number: 501
Temperature: 1.050000
Total energy: -507.126670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.126670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.338035 (E_RNA)
where:
Base-Base interactions energy: -361.591
where: short stacking energy: -159.006
Base-Backbone interact. energy: -1.382
local terms energy: -144.365154
where:
bonds (distance) C4'-P energy: -20.462
bonds (distance) P-C4' energy: -31.980
flat angles C4'-P-C4' energy: -32.925
flat angles P-C4'-P energy: -19.225
tors. eta vs tors. theta energy: -39.773
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: 2
=====================================
Write number: 501
Temperature: 1.100000
Total energy: -488.427504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.427504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.661137 (E_RNA)
where:
Base-Base interactions energy: -337.022
where: short stacking energy: -127.370
Base-Backbone interact. energy: -1.466
local terms energy: -150.173061
where:
bonds (distance) C4'-P energy: -33.003
bonds (distance) P-C4' energy: -27.598
flat angles C4'-P-C4' energy: -34.490
flat angles P-C4'-P energy: -22.432
tors. eta vs tors. theta energy: -32.651
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: 6, replica: 8
=====================================
Write number: 501
Temperature: 1.150000
Total energy: -488.227725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.227725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.324515 (E_RNA)
where:
Base-Base interactions energy: -345.679
where: short stacking energy: -140.079
Base-Backbone interact. energy: 0.434
local terms energy: -143.079050
where:
bonds (distance) C4'-P energy: -26.759
bonds (distance) P-C4' energy: -31.031
flat angles C4'-P-C4' energy: -30.117
flat angles P-C4'-P energy: -17.129
tors. eta vs tors. theta energy: -38.042
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: 10
=====================================
Write number: 501
Temperature: 1.200000
Total energy: -476.014164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.014164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.722755 (E_RNA)
where:
Base-Base interactions energy: -320.065
where: short stacking energy: -133.347
Base-Backbone interact. energy: 0.855
local terms energy: -157.513561
where:
bonds (distance) C4'-P energy: -33.695
bonds (distance) P-C4' energy: -34.275
flat angles C4'-P-C4' energy: -36.547
flat angles P-C4'-P energy: -21.889
tors. eta vs tors. theta energy: -31.108
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 501
Temperature: 1.250000
Total energy: -442.158401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.158401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.993909 (E_RNA)
where:
Base-Base interactions energy: -307.036
where: short stacking energy: -116.288
Base-Backbone interact. energy: -0.706
local terms energy: -135.251974
where:
bonds (distance) C4'-P energy: -22.585
bonds (distance) P-C4' energy: -22.230
flat angles C4'-P-C4' energy: -37.834
flat angles P-C4'-P energy: -22.701
tors. eta vs tors. theta energy: -29.902
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 501
Temperature: 1.300000
Total energy: -425.690293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.690293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.693296 (E_RNA)
where:
Base-Base interactions energy: -297.994
where: short stacking energy: -114.882
Base-Backbone interact. energy: -0.924
local terms energy: -133.775329
where:
bonds (distance) C4'-P energy: -34.178
bonds (distance) P-C4' energy: -23.075
flat angles C4'-P-C4' energy: -36.265
flat angles P-C4'-P energy: -16.129
tors. eta vs tors. theta energy: -24.128
Dist. restrs. and SS energy: 7.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -445.803698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.803698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.896920 (E_RNA)
where:
Base-Base interactions energy: -310.975
where: short stacking energy: -117.651
Base-Backbone interact. energy: -0.978
local terms energy: -133.944308
where:
bonds (distance) C4'-P energy: -21.801
bonds (distance) P-C4' energy: -29.617
flat angles C4'-P-C4' energy: -29.277
flat angles P-C4'-P energy: -18.683
tors. eta vs tors. theta energy: -34.567
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)
replica 3 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 28939895
moves confirmed later: 33321176
all moves confirmed: 62261071
percent of confirmed moves: 7.782634
current total energy: -502.211090
recalc. total energy: -502.211090
replica 7 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 28092329
moves confirmed later: 32172271
all moves confirmed: 60264600
percent of confirmed moves: 7.533075
current total energy: -488.216182
recalc. total energy: -488.216182
replica 4 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 26671379
moves confirmed later: 30116672
all moves confirmed: 56788051
percent of confirmed moves: 7.098506
current total energy: -473.202035
recalc. total energy: -473.202035
replica 9 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 28983993
moves confirmed later: 33467879
all moves confirmed: 62451872
percent of confirmed moves: 7.806484
current total energy: -444.658235
recalc. total energy: -444.658235
replica 2 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 27868387
moves confirmed later: 31948697
all moves confirmed: 59817084
percent of confirmed moves: 7.477136
current total energy: -419.477317
recalc. total energy: -419.477317
replica 8 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 27821284
moves confirmed later: 31818602
all moves confirmed: 59639886
percent of confirmed moves: 7.454986
current total energy: -396.264104
recalc. total energy: -396.264104
replica 10 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 26582954
moves confirmed later: 30054854
all moves confirmed: 56637808
percent of confirmed moves: 7.079726
current total energy: -396.522743
recalc. total energy: -396.522743
replica 5 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 27841084
moves confirmed later: 31785930
all moves confirmed: 59627014
percent of confirmed moves: 7.453377
current total energy: -329.354887
recalc. total energy: -329.354887
replica 6 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 27305852
moves confirmed later: 31062921
all moves confirmed: 58368773
percent of confirmed moves: 7.296097
current total energy: -328.206082
recalc. total energy: -328.206082
replica 1 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 26494877
moves confirmed later: 29912031
all moves confirmed: 56406908
percent of confirmed moves: 7.050864
current total energy: -289.853096
recalc. total energy: -289.853096
out arg RESULTS//1/AKR1B10_336_wt-77f65420_01
Time of doing 8000000 iterations: 9398.872 seconds