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_242_wt-61b03e24/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_242_wt-61b03e24/inputs/seq.fa: 1
curr_seq: _UGAGCUGAGAUCGCACCACUGCACUCUAGCCUUGGCAACAGUGCAAGACU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGAGCUGAGAUCGCACCACUGCACUCUAGCCUUGGCAACAGUGCAAGACU
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: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 8, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 7, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 6, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 3, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 33, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 32, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 31, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 30, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 46
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_242_wt-61b03e24/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_242_wt-61b03e24/inputs/seq.fa: 1
curr_seq: _UGAGCUGAGAUCGCACCACUGCACUCUAGCCUUGGCAACAGUGCAAGACU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGAGCUGAGAUCGCACCACUGCACUCUAGCCUUGGCAACAGUGCAAGACU
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: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 8, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 7, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 6, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 3, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 33, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 32, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 31, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 30, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 46
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_242_wt-61b03e24/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_242_wt-61b03e24/inputs/seq.fa: 1
curr_seq: _UGAGCUGAGAUCGCACCACUGCACUCUAGCCUUGGCAACAGUGCAAGACU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGAGCUGAGAUCGCACCACUGCACUCUAGCCUUGGCAACAGUGCAAGACU
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: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 8, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 7, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 6, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 3, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 33, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 32, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 31, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 30, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 46
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_242_wt-61b03e24/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_242_wt-61b03e24/inputs/seq.fa: 1
curr_seq: _UGAGCUGAGAUCGCACCACUGCACUCUAGCCUUGGCAACAGUGCAAGACU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGAGCUGAGAUCGCACCACUGCACUCUAGCCUUGGCAACAGUGCAAGACU
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: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 8, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 7, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 6, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 3, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 33, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 32, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 31, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 30, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 46
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_242_wt-61b03e24/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_242_wt-61b03e24/inputs/seq.fa: 1
curr_seq: _UGAGCUGAGAUCGCACCACUGCACUCUAGCCUUGGCAACAGUGCAAGACU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGAGCUGAGAUCGCACCACUGCACUCUAGCCUUGGCAACAGUGCAAGACU
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: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 8, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 7, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 6, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 3, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 33, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 32, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 31, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 30, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 46
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_242_wt-61b03e24/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_242_wt-61b03e24/inputs/seq.fa: 1
curr_seq: _UGAGCUGAGAUCGCACCACUGCACUCUAGCCUUGGCAACAGUGCAAGACU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGAGCUGAGAUCGCACCACUGCACUCUAGCCUUGGCAACAGUGCAAGACU
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: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 8, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 7, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 6, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 3, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 33, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 32, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 31, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 30, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 46
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_242_wt-61b03e24/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_242_wt-61b03e24/inputs/seq.fa: 1
curr_seq: _UGAGCUGAGAUCGCACCACUGCACUCUAGCCUUGGCAACAGUGCAAGACU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGAGCUGAGAUCGCACCACUGCACUCUAGCCUUGGCAACAGUGCAAGACU
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: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 8, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 7, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 6, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 3, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 33, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 32, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 31, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 30, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 46
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_242_wt-61b03e24/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_242_wt-61b03e24/inputs/seq.fa: 1
curr_seq: _UGAGCUGAGAUCGCACCACUGCACUCUAGCCUUGGCAACAGUGCAAGACU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGAGCUGAGAUCGCACCACUGCACUCUAGCCUUGGCAACAGUGCAAGACU
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: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 8, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 7, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 6, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 3, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 33, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 32, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 31, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 30, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 46
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_242_wt-61b03e24/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_242_wt-61b03e24/inputs/seq.fa: 1
curr_seq: _UGAGCUGAGAUCGCACCACUGCACUCUAGCCUUGGCAACAGUGCAAGACU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGAGCUGAGAUCGCACCACUGCACUCUAGCCUUGGCAACAGUGCAAGACU
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: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 8, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 7, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 6, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 3, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 33, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 32, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 31, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 30, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 46
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_242_wt-61b03e24/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_242_wt-61b03e24/inputs/seq.fa: 1
curr_seq: _UGAGCUGAGAUCGCACCACUGCACUCUAGCCUUGGCAACAGUGCAAGACU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGAGCUGAGAUCGCACCACUGCACUCUAGCCUUGGCAACAGUGCAAGACU
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: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 8, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 7, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 6, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 3, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 33, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 32, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 31, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 30, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 46
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: 449.556186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 449.556186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.310068 (E_RNA)
where:
Base-Base interactions energy: -12.364
where: short stacking energy: -12.364
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: 656.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 449.556186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 449.556186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.310068 (E_RNA)
where:
Base-Base interactions energy: -12.364
where: short stacking energy: -12.364
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: 656.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 449.556186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 449.556186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.310068 (E_RNA)
where:
Base-Base interactions energy: -12.364
where: short stacking energy: -12.364
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: 656.866 (S_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: 449.556186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 449.556186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.310068 (E_RNA)
where:
Base-Base interactions energy: -12.364
where: short stacking energy: -12.364
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: 656.866 (S_DIST_RNA)
chem. 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: 449.556186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 449.556186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.310068 (E_RNA)
where:
Base-Base interactions energy: -12.364
where: short stacking energy: -12.364
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: 656.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 449.556186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 449.556186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.310068 (E_RNA)
where:
Base-Base interactions energy: -12.364
where: short stacking energy: -12.364
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: 656.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 449.556186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 449.556186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.310068 (E_RNA)
where:
Base-Base interactions energy: -12.364
where: short stacking energy: -12.364
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: 656.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 449.556186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 449.556186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.310068 (E_RNA)
where:
Base-Base interactions energy: -12.364
where: short stacking energy: -12.364
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: 656.866 (S_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: 449.556186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 449.556186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.310068 (E_RNA)
where:
Base-Base interactions energy: -12.364
where: short stacking energy: -12.364
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: 656.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 449.556186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 449.556186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.310068 (E_RNA)
where:
Base-Base interactions energy: -12.364
where: short stacking energy: -12.364
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: 656.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -422.982042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.982042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.879399 (E_RNA)
where:
Base-Base interactions energy: -293.818
where: short stacking energy: -119.045
Base-Backbone interact. energy: -0.453
local terms energy: -135.608350
where:
bonds (distance) C4'-P energy: -30.344
bonds (distance) P-C4' energy: -34.528
flat angles C4'-P-C4' energy: -30.866
flat angles P-C4'-P energy: -16.940
tors. eta vs tors. theta energy: -22.930
Dist. restrs. and SS energy: 6.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -366.361316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.361316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.332056 (E_RNA)
where:
Base-Base interactions energy: -230.458
where: short stacking energy: -114.509
Base-Backbone interact. energy: -0.083
local terms energy: -148.791652
where:
bonds (distance) C4'-P energy: -26.395
bonds (distance) P-C4' energy: -29.908
flat angles C4'-P-C4' energy: -36.295
flat angles P-C4'-P energy: -25.581
tors. eta vs tors. theta energy: -30.613
Dist. restrs. and SS energy: 12.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -379.073385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.073385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.357578 (E_RNA)
where:
Base-Base interactions energy: -257.047
where: short stacking energy: -116.931
Base-Backbone interact. energy: -0.873
local terms energy: -136.437788
where:
bonds (distance) C4'-P energy: -31.880
bonds (distance) P-C4' energy: -29.009
flat angles C4'-P-C4' energy: -23.102
flat angles P-C4'-P energy: -23.227
tors. eta vs tors. theta energy: -29.221
Dist. restrs. and SS energy: 15.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -328.893175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.893175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.875163 (E_RNA)
where:
Base-Base interactions energy: -202.360
where: short stacking energy: -92.885
Base-Backbone interact. energy: 0.137
local terms energy: -134.651962
where:
bonds (distance) C4'-P energy: -34.698
bonds (distance) P-C4' energy: -23.776
flat angles C4'-P-C4' energy: -31.462
flat angles P-C4'-P energy: -19.703
tors. eta vs tors. theta energy: -25.013
Dist. restrs. and SS energy: 7.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -338.121851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.121851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.399211 (E_RNA)
where:
Base-Base interactions energy: -226.196
where: short stacking energy: -97.197
Base-Backbone interact. energy: -0.554
local terms energy: -121.649259
where:
bonds (distance) C4'-P energy: -33.067
bonds (distance) P-C4' energy: -26.476
flat angles C4'-P-C4' energy: -31.212
flat angles P-C4'-P energy: -14.775
tors. eta vs tors. theta energy: -16.119
Dist. restrs. and SS energy: 10.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -381.739695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.739695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.041586 (E_RNA)
where:
Base-Base interactions energy: -258.021
where: short stacking energy: -106.172
Base-Backbone interact. energy: -1.200
local terms energy: -126.819997
where:
bonds (distance) C4'-P energy: -27.319
bonds (distance) P-C4' energy: -32.333
flat angles C4'-P-C4' energy: -28.825
flat angles P-C4'-P energy: -22.967
tors. eta vs tors. theta energy: -15.376
Dist. restrs. and SS energy: 4.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -373.217780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.217780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.307090 (E_RNA)
where:
Base-Base interactions energy: -244.393
where: short stacking energy: -93.041
Base-Backbone interact. energy: -0.649
local terms energy: -138.264795
where:
bonds (distance) C4'-P energy: -31.108
bonds (distance) P-C4' energy: -38.487
flat angles C4'-P-C4' energy: -30.185
flat angles P-C4'-P energy: -18.028
tors. eta vs tors. theta energy: -20.457
Dist. restrs. and SS energy: 10.089 (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: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -312.084374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.084374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.267555 (E_RNA)
where:
Base-Base interactions energy: -196.774
where: short stacking energy: -78.642
Base-Backbone interact. energy: 0.113
local terms energy: -124.607138
where:
bonds (distance) C4'-P energy: -33.158
bonds (distance) P-C4' energy: -33.560
flat angles C4'-P-C4' energy: -31.726
flat angles P-C4'-P energy: -11.883
tors. eta vs tors. theta energy: -14.280
Dist. restrs. and SS energy: 9.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -357.278205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.278205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.219906 (E_RNA)
where:
Base-Base interactions energy: -257.709
where: short stacking energy: -94.840
Base-Backbone interact. energy: -0.358
local terms energy: -101.152660
where:
bonds (distance) C4'-P energy: -23.739
bonds (distance) P-C4' energy: -24.145
flat angles C4'-P-C4' energy: -17.636
flat angles P-C4'-P energy: -16.846
tors. eta vs tors. theta energy: -18.787
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: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -276.763981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.763981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.912006 (E_RNA)
where:
Base-Base interactions energy: -170.788
where: short stacking energy: -64.747
Base-Backbone interact. energy: -0.118
local terms energy: -115.005362
where:
bonds (distance) C4'-P energy: -34.546
bonds (distance) P-C4' energy: -33.134
flat angles C4'-P-C4' energy: -27.038
flat angles P-C4'-P energy: -11.506
tors. eta vs tors. theta energy: -8.781
Dist. restrs. and SS energy: 9.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -482.176076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.176076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.508738 (E_RNA)
where:
Base-Base interactions energy: -316.677
where: short stacking energy: -146.710
Base-Backbone interact. energy: -0.466
local terms energy: -169.365419
where:
bonds (distance) C4'-P energy: -32.753
bonds (distance) P-C4' energy: -41.783
flat angles C4'-P-C4' energy: -31.948
flat angles P-C4'-P energy: -29.464
tors. eta vs tors. theta energy: -33.419
Dist. restrs. and SS energy: 4.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -478.978227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.978227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.639235 (E_RNA)
where:
Base-Base interactions energy: -339.407
where: short stacking energy: -140.461
Base-Backbone interact. energy: -0.476
local terms energy: -141.756641
where:
bonds (distance) C4'-P energy: -29.160
bonds (distance) P-C4' energy: -28.303
flat angles C4'-P-C4' energy: -32.264
flat angles P-C4'-P energy: -21.401
tors. eta vs tors. theta energy: -30.629
Dist. restrs. and SS energy: 2.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -377.476106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.476106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.223077 (E_RNA)
where:
Base-Base interactions energy: -228.182
where: short stacking energy: -102.485
Base-Backbone interact. energy: -0.164
local terms energy: -159.877099
where:
bonds (distance) C4'-P energy: -34.693
bonds (distance) P-C4' energy: -32.463
flat angles C4'-P-C4' energy: -37.759
flat angles P-C4'-P energy: -24.022
tors. eta vs tors. theta energy: -30.940
Dist. restrs. and SS energy: 10.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -402.105317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.105317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.683036 (E_RNA)
where:
Base-Base interactions energy: -278.972
where: short stacking energy: -100.105
Base-Backbone interact. energy: -0.292
local terms energy: -126.418874
where:
bonds (distance) C4'-P energy: -28.385
bonds (distance) P-C4' energy: -36.700
flat angles C4'-P-C4' energy: -22.997
flat angles P-C4'-P energy: -17.440
tors. eta vs tors. theta energy: -20.897
Dist. restrs. and SS energy: 3.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -433.137620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.137620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.245270 (E_RNA)
where:
Base-Base interactions energy: -294.122
where: short stacking energy: -112.817
Base-Backbone interact. energy: -0.242
local terms energy: -142.881303
where:
bonds (distance) C4'-P energy: -34.621
bonds (distance) P-C4' energy: -30.856
flat angles C4'-P-C4' energy: -25.342
flat angles P-C4'-P energy: -17.704
tors. eta vs tors. theta energy: -34.358
Dist. restrs. and SS energy: 4.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -389.811843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.811843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.577206 (E_RNA)
where:
Base-Base interactions energy: -266.756
where: short stacking energy: -103.460
Base-Backbone interact. energy: 3.095
local terms energy: -129.916437
where:
bonds (distance) C4'-P energy: -31.822
bonds (distance) P-C4' energy: -26.050
flat angles C4'-P-C4' energy: -26.909
flat angles P-C4'-P energy: -19.394
tors. eta vs tors. theta energy: -25.742
Dist. restrs. and SS energy: 3.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -407.858539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.858539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.472606 (E_RNA)
where:
Base-Base interactions energy: -274.194
where: short stacking energy: -113.643
Base-Backbone interact. energy: -0.273
local terms energy: -136.005827
where:
bonds (distance) C4'-P energy: -28.695
bonds (distance) P-C4' energy: -30.316
flat angles C4'-P-C4' energy: -26.039
flat angles P-C4'-P energy: -23.092
tors. eta vs tors. theta energy: -27.864
Dist. restrs. and SS energy: 2.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -413.714330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.714330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.477238 (E_RNA)
where:
Base-Base interactions energy: -283.783
where: short stacking energy: -110.927
Base-Backbone interact. energy: -0.411
local terms energy: -130.283617
where:
bonds (distance) C4'-P energy: -24.714
bonds (distance) P-C4' energy: -29.681
flat angles C4'-P-C4' energy: -31.545
flat angles P-C4'-P energy: -15.466
tors. eta vs tors. theta energy: -28.878
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -331.463699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.463699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.718029 (E_RNA)
where:
Base-Base interactions energy: -222.698
where: short stacking energy: -90.875
Base-Backbone interact. energy: 0.701
local terms energy: -121.721413
where:
bonds (distance) C4'-P energy: -26.561
bonds (distance) P-C4' energy: -23.843
flat angles C4'-P-C4' energy: -29.015
flat angles P-C4'-P energy: -20.420
tors. eta vs tors. theta energy: -21.883
Dist. restrs. and SS energy: 12.254 (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: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -336.361868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.361868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.277571 (E_RNA)
where:
Base-Base interactions energy: -241.775
where: short stacking energy: -83.955
Base-Backbone interact. energy: 2.062
local terms energy: -98.564708
where:
bonds (distance) C4'-P energy: -21.266
bonds (distance) P-C4' energy: -17.322
flat angles C4'-P-C4' energy: -24.879
flat angles P-C4'-P energy: -21.606
tors. eta vs tors. theta energy: -13.492
Dist. restrs. and SS energy: 1.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -517.921071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.921071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.966169 (E_RNA)
where:
Base-Base interactions energy: -359.443
where: short stacking energy: -137.946
Base-Backbone interact. energy: -0.726
local terms energy: -159.797114
where:
bonds (distance) C4'-P energy: -31.403
bonds (distance) P-C4' energy: -34.599
flat angles C4'-P-C4' energy: -35.660
flat angles P-C4'-P energy: -23.539
tors. eta vs tors. theta energy: -34.596
Dist. restrs. and SS energy: 2.045 (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: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -481.690348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.690348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.618172 (E_RNA)
where:
Base-Base interactions energy: -342.137
where: short stacking energy: -135.822
Base-Backbone interact. energy: -0.459
local terms energy: -140.021583
where:
bonds (distance) C4'-P energy: -29.980
bonds (distance) P-C4' energy: -30.813
flat angles C4'-P-C4' energy: -35.064
flat angles P-C4'-P energy: -12.669
tors. eta vs tors. theta energy: -31.495
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: 3, replica: 5
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -417.097799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.097799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.588483 (E_RNA)
where:
Base-Base interactions energy: -273.597
where: short stacking energy: -117.019
Base-Backbone interact. energy: -0.921
local terms energy: -148.069746
where:
bonds (distance) C4'-P energy: -27.796
bonds (distance) P-C4' energy: -31.521
flat angles C4'-P-C4' energy: -39.253
flat angles P-C4'-P energy: -22.327
tors. eta vs tors. theta energy: -27.173
Dist. restrs. and SS energy: 5.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -367.106405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.106405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.035679 (E_RNA)
where:
Base-Base interactions energy: -250.825
where: short stacking energy: -113.181
Base-Backbone interact. energy: -1.291
local terms energy: -121.919368
where:
bonds (distance) C4'-P energy: -19.294
bonds (distance) P-C4' energy: -35.373
flat angles C4'-P-C4' energy: -28.991
flat angles P-C4'-P energy: -14.566
tors. eta vs tors. theta energy: -23.695
Dist. restrs. and SS energy: 6.929 (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: 4
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -479.954767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.954767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.043387 (E_RNA)
where:
Base-Base interactions energy: -323.550
where: short stacking energy: -128.797
Base-Backbone interact. energy: -0.113
local terms energy: -158.380464
where:
bonds (distance) C4'-P energy: -36.301
bonds (distance) P-C4' energy: -35.132
flat angles C4'-P-C4' energy: -31.526
flat angles P-C4'-P energy: -16.828
tors. eta vs tors. theta energy: -38.594
Dist. restrs. and SS energy: 2.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -433.406705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.406705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.702298 (E_RNA)
where:
Base-Base interactions energy: -287.533
where: short stacking energy: -112.723
Base-Backbone interact. energy: -0.173
local terms energy: -145.995820
where:
bonds (distance) C4'-P energy: -28.306
bonds (distance) P-C4' energy: -29.780
flat angles C4'-P-C4' energy: -30.957
flat angles P-C4'-P energy: -25.191
tors. eta vs tors. theta energy: -31.762
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -416.222663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.222663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.313930 (E_RNA)
where:
Base-Base interactions energy: -289.211
where: short stacking energy: -96.373
Base-Backbone interact. energy: -0.441
local terms energy: -127.662521
where:
bonds (distance) C4'-P energy: -27.688
bonds (distance) P-C4' energy: -32.446
flat angles C4'-P-C4' energy: -21.675
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -24.816
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -434.718639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.718639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.457369 (E_RNA)
where:
Base-Base interactions energy: -303.266
where: short stacking energy: -118.883
Base-Backbone interact. energy: -0.194
local terms energy: -131.997164
where:
bonds (distance) C4'-P energy: -30.187
bonds (distance) P-C4' energy: -26.998
flat angles C4'-P-C4' energy: -22.678
flat angles P-C4'-P energy: -18.516
tors. eta vs tors. theta energy: -33.618
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -396.436582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.436582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.174892 (E_RNA)
where:
Base-Base interactions energy: -284.537
where: short stacking energy: -108.438
Base-Backbone interact. energy: 2.302
local terms energy: -114.940015
where:
bonds (distance) C4'-P energy: -23.001
bonds (distance) P-C4' energy: -21.389
flat angles C4'-P-C4' energy: -26.022
flat angles P-C4'-P energy: -13.938
tors. eta vs tors. theta energy: -30.590
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -326.612731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.612731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.008189 (E_RNA)
where:
Base-Base interactions energy: -210.363
where: short stacking energy: -85.218
Base-Backbone interact. energy: -0.627
local terms energy: -121.017817
where:
bonds (distance) C4'-P energy: -24.233
bonds (distance) P-C4' energy: -25.662
flat angles C4'-P-C4' energy: -30.632
flat angles P-C4'-P energy: -19.022
tors. eta vs tors. theta energy: -21.469
Dist. restrs. and SS energy: 5.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -533.148161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.148161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.883087 (E_RNA)
where:
Base-Base interactions energy: -374.918
where: short stacking energy: -145.713
Base-Backbone interact. energy: -1.429
local terms energy: -157.536173
where:
bonds (distance) C4'-P energy: -36.194
bonds (distance) P-C4' energy: -29.426
flat angles C4'-P-C4' energy: -30.768
flat angles P-C4'-P energy: -23.447
tors. eta vs tors. theta energy: -37.701
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -485.145323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.145323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.028427 (E_RNA)
where:
Base-Base interactions energy: -330.802
where: short stacking energy: -121.439
Base-Backbone interact. energy: -0.421
local terms energy: -154.805498
where:
bonds (distance) C4'-P energy: -34.160
bonds (distance) P-C4' energy: -31.714
flat angles C4'-P-C4' energy: -32.817
flat angles P-C4'-P energy: -21.607
tors. eta vs tors. theta energy: -34.507
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: 5
Temperature: 1.000000
Total energy: -456.344898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.344898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.315233 (E_RNA)
where:
Base-Base interactions energy: -316.817
where: short stacking energy: -126.313
Base-Backbone interact. energy: -0.792
local terms energy: -142.706178
where:
bonds (distance) C4'-P energy: -32.783
bonds (distance) P-C4' energy: -26.646
flat angles C4'-P-C4' energy: -31.642
flat angles P-C4'-P energy: -15.506
tors. eta vs tors. theta energy: -36.129
Dist. restrs. and SS energy: 3.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -504.738302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.738302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.644808 (E_RNA)
where:
Base-Base interactions energy: -345.222
where: short stacking energy: -145.138
Base-Backbone interact. energy: -0.144
local terms energy: -162.279043
where:
bonds (distance) C4'-P energy: -31.386
bonds (distance) P-C4' energy: -31.275
flat angles C4'-P-C4' energy: -30.361
flat angles P-C4'-P energy: -23.232
tors. eta vs tors. theta energy: -46.025
Dist. restrs. and SS energy: 2.907 (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: 2
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -439.712215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.712215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.964590 (E_RNA)
where:
Base-Base interactions energy: -293.733
where: short stacking energy: -112.911
Base-Backbone interact. energy: 0.016
local terms energy: -148.247684
where:
bonds (distance) C4'-P energy: -30.833
bonds (distance) P-C4' energy: -32.386
flat angles C4'-P-C4' energy: -30.306
flat angles P-C4'-P energy: -20.237
tors. eta vs tors. theta energy: -34.487
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -448.957044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.957044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.319633 (E_RNA)
where:
Base-Base interactions energy: -309.754
where: short stacking energy: -120.456
Base-Backbone interact. energy: -0.838
local terms energy: -139.727213
where:
bonds (distance) C4'-P energy: -31.775
bonds (distance) P-C4' energy: -31.023
flat angles C4'-P-C4' energy: -31.602
flat angles P-C4'-P energy: -9.513
tors. eta vs tors. theta energy: -35.814
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: 7, replica: 9
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -475.680942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.680942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.502027 (E_RNA)
where:
Base-Base interactions energy: -329.488
where: short stacking energy: -133.847
Base-Backbone interact. energy: -0.588
local terms energy: -146.425790
where:
bonds (distance) C4'-P energy: -32.182
bonds (distance) P-C4' energy: -25.892
flat angles C4'-P-C4' energy: -32.095
flat angles P-C4'-P energy: -19.547
tors. eta vs tors. theta energy: -36.710
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: 8, replica: 10
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -430.754813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.754813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.495930 (E_RNA)
where:
Base-Base interactions energy: -302.520
where: short stacking energy: -109.629
Base-Backbone interact. energy: -0.568
local terms energy: -128.408235
where:
bonds (distance) C4'-P energy: -33.090
bonds (distance) P-C4' energy: -20.575
flat angles C4'-P-C4' energy: -30.560
flat angles P-C4'-P energy: -18.418
tors. eta vs tors. theta energy: -25.765
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -447.510063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.510063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.502436 (E_RNA)
where:
Base-Base interactions energy: -305.363
where: short stacking energy: -120.723
Base-Backbone interact. energy: 0.417
local terms energy: -144.556282
where:
bonds (distance) C4'-P energy: -31.548
bonds (distance) P-C4' energy: -28.890
flat angles C4'-P-C4' energy: -28.365
flat angles P-C4'-P energy: -20.348
tors. eta vs tors. theta energy: -35.406
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -365.458390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.458390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.539118 (E_RNA)
where:
Base-Base interactions energy: -246.596
where: short stacking energy: -107.188
Base-Backbone interact. energy: -0.608
local terms energy: -123.335233
where:
bonds (distance) C4'-P energy: -20.649
bonds (distance) P-C4' energy: -24.939
flat angles C4'-P-C4' energy: -27.633
flat angles P-C4'-P energy: -19.995
tors. eta vs tors. theta energy: -30.119
Dist. restrs. and SS energy: 5.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -547.456995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.456995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.960693 (E_RNA)
where:
Base-Base interactions energy: -385.483
where: short stacking energy: -158.770
Base-Backbone interact. energy: 1.634
local terms energy: -164.111329
where:
bonds (distance) C4'-P energy: -31.636
bonds (distance) P-C4' energy: -38.181
flat angles C4'-P-C4' energy: -31.537
flat angles P-C4'-P energy: -21.595
tors. eta vs tors. theta energy: -41.162
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: 1
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -493.965819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.965819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.296406 (E_RNA)
where:
Base-Base interactions energy: -347.108
where: short stacking energy: -139.003
Base-Backbone interact. energy: -1.133
local terms energy: -146.054764
where:
bonds (distance) C4'-P energy: -27.143
bonds (distance) P-C4' energy: -36.946
flat angles C4'-P-C4' energy: -28.730
flat angles P-C4'-P energy: -16.697
tors. eta vs tors. theta energy: -36.539
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -515.592554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.592554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.255351 (E_RNA)
where:
Base-Base interactions energy: -344.029
where: short stacking energy: -149.533
Base-Backbone interact. energy: 0.750
local terms energy: -172.976616
where:
bonds (distance) C4'-P energy: -35.170
bonds (distance) P-C4' energy: -33.620
flat angles C4'-P-C4' energy: -36.378
flat angles P-C4'-P energy: -24.272
tors. eta vs tors. theta energy: -43.536
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -467.070993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.070993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.630011 (E_RNA)
where:
Base-Base interactions energy: -321.403
where: short stacking energy: -138.031
Base-Backbone interact. energy: -0.421
local terms energy: -147.805785
where:
bonds (distance) C4'-P energy: -26.254
bonds (distance) P-C4' energy: -31.789
flat angles C4'-P-C4' energy: -36.226
flat angles P-C4'-P energy: -20.376
tors. eta vs tors. theta energy: -33.161
Dist. restrs. and SS energy: 2.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -451.143310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.143310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.692161 (E_RNA)
where:
Base-Base interactions energy: -320.123
where: short stacking energy: -119.204
Base-Backbone interact. energy: -0.484
local terms energy: -131.085466
where:
bonds (distance) C4'-P energy: -29.256
bonds (distance) P-C4' energy: -30.163
flat angles C4'-P-C4' energy: -28.159
flat angles P-C4'-P energy: -15.652
tors. eta vs tors. theta energy: -27.856
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: 7
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -482.480813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.480813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.035229 (E_RNA)
where:
Base-Base interactions energy: -330.699
where: short stacking energy: -129.535
Base-Backbone interact. energy: -0.944
local terms energy: -151.391928
where:
bonds (distance) C4'-P energy: -30.978
bonds (distance) P-C4' energy: -36.768
flat angles C4'-P-C4' energy: -28.102
flat angles P-C4'-P energy: -18.613
tors. eta vs tors. theta energy: -36.931
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: 9
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -478.000752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.000752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.098427 (E_RNA)
where:
Base-Base interactions energy: -330.507
where: short stacking energy: -128.836
Base-Backbone interact. energy: -0.882
local terms energy: -146.708977
where:
bonds (distance) C4'-P energy: -28.253
bonds (distance) P-C4' energy: -26.722
flat angles C4'-P-C4' energy: -33.533
flat angles P-C4'-P energy: -19.654
tors. eta vs tors. theta energy: -38.548
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: 10
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -464.221862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.221862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.706236 (E_RNA)
where:
Base-Base interactions energy: -327.795
where: short stacking energy: -129.640
Base-Backbone interact. energy: 1.647
local terms energy: -138.558184
where:
bonds (distance) C4'-P energy: -28.328
bonds (distance) P-C4' energy: -35.169
flat angles C4'-P-C4' energy: -27.032
flat angles P-C4'-P energy: -11.554
tors. eta vs tors. theta energy: -36.475
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -385.340455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.340455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.947777 (E_RNA)
where:
Base-Base interactions energy: -262.654
where: short stacking energy: -109.247
Base-Backbone interact. energy: -1.523
local terms energy: -123.770723
where:
bonds (distance) C4'-P energy: -24.096
bonds (distance) P-C4' energy: -27.212
flat angles C4'-P-C4' energy: -31.162
flat angles P-C4'-P energy: -13.694
tors. eta vs tors. theta energy: -27.606
Dist. restrs. and SS energy: 2.607 (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: 6
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -451.035765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.035765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.356409 (E_RNA)
where:
Base-Base interactions energy: -308.144
where: short stacking energy: -116.253
Base-Backbone interact. energy: 0.207
local terms energy: -144.419363
where:
bonds (distance) C4'-P energy: -27.179
bonds (distance) P-C4' energy: -36.071
flat angles C4'-P-C4' energy: -29.714
flat angles P-C4'-P energy: -18.255
tors. eta vs tors. theta energy: -33.201
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -541.269441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.269441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.224927 (E_RNA)
where:
Base-Base interactions energy: -395.105
where: short stacking energy: -161.409
Base-Backbone interact. energy: 1.252
local terms energy: -148.371586
where:
bonds (distance) C4'-P energy: -26.424
bonds (distance) P-C4' energy: -29.432
flat angles C4'-P-C4' energy: -33.922
flat angles P-C4'-P energy: -22.124
tors. eta vs tors. theta energy: -36.469
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -518.580357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.580357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.761366 (E_RNA)
where:
Base-Base interactions energy: -355.238
where: short stacking energy: -132.033
Base-Backbone interact. energy: -0.433
local terms energy: -163.090038
where:
bonds (distance) C4'-P energy: -34.497
bonds (distance) P-C4' energy: -33.500
flat angles C4'-P-C4' energy: -34.438
flat angles P-C4'-P energy: -28.028
tors. eta vs tors. theta energy: -32.627
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -518.869460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.869460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.727209 (E_RNA)
where:
Base-Base interactions energy: -351.293
where: short stacking energy: -161.085
Base-Backbone interact. energy: -1.068
local terms energy: -169.366070
where:
bonds (distance) C4'-P energy: -25.170
bonds (distance) P-C4' energy: -36.685
flat angles C4'-P-C4' energy: -31.426
flat angles P-C4'-P energy: -29.084
tors. eta vs tors. theta energy: -47.001
Dist. restrs. and SS energy: 2.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -464.833550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.833550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.970207 (E_RNA)
where:
Base-Base interactions energy: -306.457
where: short stacking energy: -124.612
Base-Backbone interact. energy: -1.024
local terms energy: -157.489340
where:
bonds (distance) C4'-P energy: -38.889
bonds (distance) P-C4' energy: -30.554
flat angles C4'-P-C4' energy: -34.083
flat angles P-C4'-P energy: -17.272
tors. eta vs tors. theta energy: -36.692
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -465.529790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.529790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.941909 (E_RNA)
where:
Base-Base interactions energy: -327.383
where: short stacking energy: -127.933
Base-Backbone interact. energy: -0.117
local terms energy: -140.442257
where:
bonds (distance) C4'-P energy: -33.040
bonds (distance) P-C4' energy: -23.915
flat angles C4'-P-C4' energy: -32.549
flat angles P-C4'-P energy: -19.045
tors. eta vs tors. theta energy: -31.893
Dist. restrs. and SS energy: 2.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -499.931075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.931075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.596187 (E_RNA)
where:
Base-Base interactions energy: -356.015
where: short stacking energy: -148.458
Base-Backbone interact. energy: 1.841
local terms energy: -146.421330
where:
bonds (distance) C4'-P energy: -23.906
bonds (distance) P-C4' energy: -29.055
flat angles C4'-P-C4' energy: -32.415
flat angles P-C4'-P energy: -16.251
tors. eta vs tors. theta energy: -44.794
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: 9
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -456.669261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.669261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.891026 (E_RNA)
where:
Base-Base interactions energy: -321.317
where: short stacking energy: -131.360
Base-Backbone interact. energy: -0.131
local terms energy: -135.442863
where:
bonds (distance) C4'-P energy: -25.667
bonds (distance) P-C4' energy: -24.329
flat angles C4'-P-C4' energy: -27.981
flat angles P-C4'-P energy: -20.334
tors. eta vs tors. theta energy: -37.132
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -468.848431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.848431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.738952 (E_RNA)
where:
Base-Base interactions energy: -326.032
where: short stacking energy: -135.485
Base-Backbone interact. energy: -0.277
local terms energy: -143.429606
where:
bonds (distance) C4'-P energy: -20.829
bonds (distance) P-C4' energy: -36.919
flat angles C4'-P-C4' energy: -28.206
flat angles P-C4'-P energy: -16.350
tors. eta vs tors. theta energy: -41.125
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: 9, replica: 8
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -382.488781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.488781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.299114 (E_RNA)
where:
Base-Base interactions energy: -258.271
where: short stacking energy: -99.878
Base-Backbone interact. energy: -0.579
local terms energy: -129.448988
where:
bonds (distance) C4'-P energy: -33.242
bonds (distance) P-C4' energy: -27.756
flat angles C4'-P-C4' energy: -32.032
flat angles P-C4'-P energy: -17.887
tors. eta vs tors. theta energy: -18.534
Dist. restrs. and SS energy: 5.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -462.755471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.755471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.418091 (E_RNA)
where:
Base-Base interactions energy: -318.080
where: short stacking energy: -123.007
Base-Backbone interact. energy: -0.238
local terms energy: -145.100756
where:
bonds (distance) C4'-P energy: -36.664
bonds (distance) P-C4' energy: -20.563
flat angles C4'-P-C4' energy: -31.101
flat angles P-C4'-P energy: -18.827
tors. eta vs tors. theta energy: -37.946
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -537.475819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.475819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.599408 (E_RNA)
where:
Base-Base interactions energy: -367.880
where: short stacking energy: -153.422
Base-Backbone interact. energy: -0.287
local terms energy: -170.433286
where:
bonds (distance) C4'-P energy: -34.348
bonds (distance) P-C4' energy: -35.572
flat angles C4'-P-C4' energy: -37.120
flat angles P-C4'-P energy: -24.130
tors. eta vs tors. theta energy: -39.264
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: 2, replica: 1
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -520.711068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.711068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.490522 (E_RNA)
where:
Base-Base interactions energy: -365.267
where: short stacking energy: -134.112
Base-Backbone interact. energy: -0.668
local terms energy: -155.555563
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -35.407
flat angles C4'-P-C4' energy: -38.501
flat angles P-C4'-P energy: -20.506
tors. eta vs tors. theta energy: -34.682
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: 3, replica: 4
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -512.908550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.908550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.811190 (E_RNA)
where:
Base-Base interactions energy: -351.380
where: short stacking energy: -149.828
Base-Backbone interact. energy: -0.391
local terms energy: -164.040090
where:
bonds (distance) C4'-P energy: -32.421
bonds (distance) P-C4' energy: -34.846
flat angles C4'-P-C4' energy: -36.284
flat angles P-C4'-P energy: -19.943
tors. eta vs tors. theta energy: -40.546
Dist. restrs. and SS energy: 2.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -469.237075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.237075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.095661 (E_RNA)
where:
Base-Base interactions energy: -331.165
where: short stacking energy: -131.675
Base-Backbone interact. energy: -0.187
local terms energy: -138.743727
where:
bonds (distance) C4'-P energy: -26.048
bonds (distance) P-C4' energy: -31.687
flat angles C4'-P-C4' energy: -31.857
flat angles P-C4'-P energy: -19.986
tors. eta vs tors. theta energy: -29.165
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -521.747741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.747741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.244235 (E_RNA)
where:
Base-Base interactions energy: -351.966
where: short stacking energy: -142.999
Base-Backbone interact. energy: -0.399
local terms energy: -169.879260
where:
bonds (distance) C4'-P energy: -33.507
bonds (distance) P-C4' energy: -31.470
flat angles C4'-P-C4' energy: -33.548
flat angles P-C4'-P energy: -30.406
tors. eta vs tors. theta energy: -40.947
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -459.204156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.204156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.543204 (E_RNA)
where:
Base-Base interactions energy: -317.231
where: short stacking energy: -114.532
Base-Backbone interact. energy: -0.466
local terms energy: -143.845546
where:
bonds (distance) C4'-P energy: -21.196
bonds (distance) P-C4' energy: -37.001
flat angles C4'-P-C4' energy: -32.713
flat angles P-C4'-P energy: -21.912
tors. eta vs tors. theta energy: -31.024
Dist. restrs. and SS energy: 2.339 (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: 8
Temperature: 1.200000
Total energy: -476.676485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.676485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.977720 (E_RNA)
where:
Base-Base interactions energy: -323.538
where: short stacking energy: -132.090
Base-Backbone interact. energy: -0.122
local terms energy: -153.317214
where:
bonds (distance) C4'-P energy: -32.409
bonds (distance) P-C4' energy: -25.486
flat angles C4'-P-C4' energy: -35.573
flat angles P-C4'-P energy: -21.327
tors. eta vs tors. theta energy: -38.522
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -458.749927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.749927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.434088 (E_RNA)
where:
Base-Base interactions energy: -294.576
where: short stacking energy: -118.680
Base-Backbone interact. energy: -0.081
local terms energy: -164.777365
where:
bonds (distance) C4'-P energy: -33.760
bonds (distance) P-C4' energy: -29.185
flat angles C4'-P-C4' energy: -34.020
flat angles P-C4'-P energy: -26.572
tors. eta vs tors. theta energy: -41.240
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -443.510021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.510021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.103616 (E_RNA)
where:
Base-Base interactions energy: -328.020
where: short stacking energy: -130.754
Base-Backbone interact. energy: -0.415
local terms energy: -115.669347
where:
bonds (distance) C4'-P energy: -16.636
bonds (distance) P-C4' energy: -27.336
flat angles C4'-P-C4' energy: -17.512
flat angles P-C4'-P energy: -22.364
tors. eta vs tors. theta energy: -31.821
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: 10, replica: 8
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -420.738756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.738756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.974930 (E_RNA)
where:
Base-Base interactions energy: -294.433
where: short stacking energy: -105.887
Base-Backbone interact. energy: -0.502
local terms energy: -126.039965
where:
bonds (distance) C4'-P energy: -34.449
bonds (distance) P-C4' energy: -25.886
flat angles C4'-P-C4' energy: -27.409
flat angles P-C4'-P energy: -10.184
tors. eta vs tors. theta energy: -28.112
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: 1, replica: 3
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -543.141637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.141637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.860973 (E_RNA)
where:
Base-Base interactions energy: -383.605
where: short stacking energy: -155.509
Base-Backbone interact. energy: -0.565
local terms energy: -159.691427
where:
bonds (distance) C4'-P energy: -34.445
bonds (distance) P-C4' energy: -36.441
flat angles C4'-P-C4' energy: -34.435
flat angles P-C4'-P energy: -13.231
tors. eta vs tors. theta energy: -41.138
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: 1
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -537.204246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.204246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.668580 (E_RNA)
where:
Base-Base interactions energy: -376.122
where: short stacking energy: -141.026
Base-Backbone interact. energy: -0.186
local terms energy: -161.360179
where:
bonds (distance) C4'-P energy: -33.106
bonds (distance) P-C4' energy: -36.761
flat angles C4'-P-C4' energy: -30.142
flat angles P-C4'-P energy: -22.394
tors. eta vs tors. theta energy: -38.958
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -521.923685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.923685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.192976 (E_RNA)
where:
Base-Base interactions energy: -355.439
where: short stacking energy: -145.791
Base-Backbone interact. energy: -0.442
local terms energy: -166.312130
where:
bonds (distance) C4'-P energy: -29.131
bonds (distance) P-C4' energy: -35.451
flat angles C4'-P-C4' energy: -36.210
flat angles P-C4'-P energy: -23.733
tors. eta vs tors. theta energy: -41.786
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: 7
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -529.104912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.104912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.035365 (E_RNA)
where:
Base-Base interactions energy: -360.067
where: short stacking energy: -136.188
Base-Backbone interact. energy: -0.459
local terms energy: -169.509264
where:
bonds (distance) C4'-P energy: -34.065
bonds (distance) P-C4' energy: -36.501
flat angles C4'-P-C4' energy: -33.230
flat angles P-C4'-P energy: -21.267
tors. eta vs tors. theta energy: -44.446
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -466.079124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.079124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.511795 (E_RNA)
where:
Base-Base interactions energy: -316.955
where: short stacking energy: -129.033
Base-Backbone interact. energy: 1.728
local terms energy: -151.284656
where:
bonds (distance) C4'-P energy: -28.434
bonds (distance) P-C4' energy: -33.373
flat angles C4'-P-C4' energy: -34.344
flat angles P-C4'-P energy: -21.499
tors. eta vs tors. theta energy: -33.635
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -480.198014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.198014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.138112 (E_RNA)
where:
Base-Base interactions energy: -323.525
where: short stacking energy: -136.528
Base-Backbone interact. energy: 0.314
local terms energy: -157.926802
where:
bonds (distance) C4'-P energy: -27.375
bonds (distance) P-C4' energy: -37.676
flat angles C4'-P-C4' energy: -31.808
flat angles P-C4'-P energy: -23.754
tors. eta vs tors. theta energy: -37.313
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: 7, replica: 5
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -441.477372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.477372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.060747 (E_RNA)
where:
Base-Base interactions energy: -303.207
where: short stacking energy: -116.144
Base-Backbone interact. energy: -0.767
local terms energy: -138.087142
where:
bonds (distance) C4'-P energy: -23.765
bonds (distance) P-C4' energy: -31.403
flat angles C4'-P-C4' energy: -26.112
flat angles P-C4'-P energy: -17.721
tors. eta vs tors. theta energy: -39.085
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: 6
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -465.729646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.729646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.990771 (E_RNA)
where:
Base-Base interactions energy: -320.324
where: short stacking energy: -132.205
Base-Backbone interact. energy: 0.275
local terms energy: -146.941299
where:
bonds (distance) C4'-P energy: -26.307
bonds (distance) P-C4' energy: -34.316
flat angles C4'-P-C4' energy: -29.905
flat angles P-C4'-P energy: -19.466
tors. eta vs tors. theta energy: -36.946
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -453.279205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.279205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.062531 (E_RNA)
where:
Base-Base interactions energy: -311.952
where: short stacking energy: -117.443
Base-Backbone interact. energy: -0.277
local terms energy: -141.833134
where:
bonds (distance) C4'-P energy: -27.293
bonds (distance) P-C4' energy: -26.655
flat angles C4'-P-C4' energy: -29.549
flat angles P-C4'-P energy: -20.471
tors. eta vs tors. theta energy: -37.866
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: 9
Temperature: 1.350000
Total energy: -446.368787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.368787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.034099 (E_RNA)
where:
Base-Base interactions energy: -323.300
where: short stacking energy: -123.429
Base-Backbone interact. energy: 0.073
local terms energy: -123.807859
where:
bonds (distance) C4'-P energy: -19.481
bonds (distance) P-C4' energy: -28.484
flat angles C4'-P-C4' energy: -29.009
flat angles P-C4'-P energy: -11.249
tors. eta vs tors. theta energy: -35.585
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -544.811147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.811147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.649827 (E_RNA)
where:
Base-Base interactions energy: -381.775
where: short stacking energy: -149.677
Base-Backbone interact. energy: -0.703
local terms energy: -163.171037
where:
bonds (distance) C4'-P energy: -31.482
bonds (distance) P-C4' energy: -36.558
flat angles C4'-P-C4' energy: -30.964
flat angles P-C4'-P energy: -23.811
tors. eta vs tors. theta energy: -40.356
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: 2, replica: 3
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -524.152083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.152083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.595210 (E_RNA)
where:
Base-Base interactions energy: -359.532
where: short stacking energy: -156.727
Base-Backbone interact. energy: -0.370
local terms energy: -164.694033
where:
bonds (distance) C4'-P energy: -31.660
bonds (distance) P-C4' energy: -32.265
flat angles C4'-P-C4' energy: -35.425
flat angles P-C4'-P energy: -22.067
tors. eta vs tors. theta energy: -43.277
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -538.231414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.231414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.947165 (E_RNA)
where:
Base-Base interactions energy: -368.308
where: short stacking energy: -162.892
Base-Backbone interact. energy: -0.282
local terms energy: -170.357469
where:
bonds (distance) C4'-P energy: -32.328
bonds (distance) P-C4' energy: -34.761
flat angles C4'-P-C4' energy: -32.227
flat angles P-C4'-P energy: -22.980
tors. eta vs tors. theta energy: -48.061
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: 4, replica: 4
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -535.590130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.590130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.210618 (E_RNA)
where:
Base-Base interactions energy: -376.959
where: short stacking energy: -132.692
Base-Backbone interact. energy: 1.020
local terms energy: -160.271215
where:
bonds (distance) C4'-P energy: -26.839
bonds (distance) P-C4' energy: -29.912
flat angles C4'-P-C4' energy: -34.875
flat angles P-C4'-P energy: -31.506
tors. eta vs tors. theta energy: -37.140
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: 5, replica: 10
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -489.351906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.351906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.958804 (E_RNA)
where:
Base-Base interactions energy: -339.063
where: short stacking energy: -135.102
Base-Backbone interact. energy: -0.702
local terms energy: -150.193504
where:
bonds (distance) C4'-P energy: -32.193
bonds (distance) P-C4' energy: -32.101
flat angles C4'-P-C4' energy: -26.770
flat angles P-C4'-P energy: -21.600
tors. eta vs tors. theta energy: -37.530
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -465.980269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.980269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.542763 (E_RNA)
where:
Base-Base interactions energy: -327.096
where: short stacking energy: -127.938
Base-Backbone interact. energy: -0.328
local terms energy: -139.118496
where:
bonds (distance) C4'-P energy: -18.698
bonds (distance) P-C4' energy: -33.494
flat angles C4'-P-C4' energy: -38.910
flat angles P-C4'-P energy: -17.509
tors. eta vs tors. theta energy: -30.507
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: 5
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -458.092178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.092178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.539911 (E_RNA)
where:
Base-Base interactions energy: -305.235
where: short stacking energy: -125.492
Base-Backbone interact. energy: 0.629
local terms energy: -153.933226
where:
bonds (distance) C4'-P energy: -28.166
bonds (distance) P-C4' energy: -29.212
flat angles C4'-P-C4' energy: -33.671
flat angles P-C4'-P energy: -25.603
tors. eta vs tors. theta energy: -37.281
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: 8, replica: 6
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -475.757506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.757506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.199735 (E_RNA)
where:
Base-Base interactions energy: -330.297
where: short stacking energy: -138.176
Base-Backbone interact. energy: -0.288
local terms energy: -145.614451
where:
bonds (distance) C4'-P energy: -26.519
bonds (distance) P-C4' energy: -28.081
flat angles C4'-P-C4' energy: -31.704
flat angles P-C4'-P energy: -20.674
tors. eta vs tors. theta energy: -38.636
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: 9
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -452.103861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.103861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.952970 (E_RNA)
where:
Base-Base interactions energy: -312.072
where: short stacking energy: -114.892
Base-Backbone interact. energy: -0.593
local terms energy: -140.288544
where:
bonds (distance) C4'-P energy: -24.211
bonds (distance) P-C4' energy: -37.043
flat angles C4'-P-C4' energy: -24.257
flat angles P-C4'-P energy: -13.671
tors. eta vs tors. theta energy: -41.107
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: 10, replica: 8
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -466.450918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.450918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.259999 (E_RNA)
where:
Base-Base interactions energy: -332.917
where: short stacking energy: -139.593
Base-Backbone interact. energy: 0.334
local terms energy: -134.677405
where:
bonds (distance) C4'-P energy: -19.856
bonds (distance) P-C4' energy: -29.810
flat angles C4'-P-C4' energy: -33.392
flat angles P-C4'-P energy: -13.851
tors. eta vs tors. theta energy: -37.769
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -556.373742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.373742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.496967 (E_RNA)
where:
Base-Base interactions energy: -387.611
where: short stacking energy: -155.666
Base-Backbone interact. energy: -0.922
local terms energy: -168.963483
where:
bonds (distance) C4'-P energy: -31.917
bonds (distance) P-C4' energy: -31.739
flat angles C4'-P-C4' energy: -33.678
flat angles P-C4'-P energy: -30.625
tors. eta vs tors. theta energy: -41.005
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -537.938203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.938203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.591767 (E_RNA)
where:
Base-Base interactions energy: -361.798
where: short stacking energy: -141.020
Base-Backbone interact. energy: -0.431
local terms energy: -176.362742
where:
bonds (distance) C4'-P energy: -34.817
bonds (distance) P-C4' energy: -38.490
flat angles C4'-P-C4' energy: -39.486
flat angles P-C4'-P energy: -24.938
tors. eta vs tors. theta energy: -38.632
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: 3, replica: 3
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -511.748612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.748612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.293801 (E_RNA)
where:
Base-Base interactions energy: -350.613
where: short stacking energy: -152.123
Base-Backbone interact. energy: -1.055
local terms energy: -160.625066
where:
bonds (distance) C4'-P energy: -32.534
bonds (distance) P-C4' energy: -25.694
flat angles C4'-P-C4' energy: -35.325
flat angles P-C4'-P energy: -22.512
tors. eta vs tors. theta energy: -44.560
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: 10
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -500.189193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.189193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.095526 (E_RNA)
where:
Base-Base interactions energy: -342.496
where: short stacking energy: -143.579
Base-Backbone interact. energy: -0.138
local terms energy: -158.461309
where:
bonds (distance) C4'-P energy: -31.954
bonds (distance) P-C4' energy: -29.807
flat angles C4'-P-C4' energy: -35.646
flat angles P-C4'-P energy: -18.391
tors. eta vs tors. theta energy: -42.663
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -529.340150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.340150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.631623 (E_RNA)
where:
Base-Base interactions energy: -367.420
where: short stacking energy: -132.340
Base-Backbone interact. energy: -0.365
local terms energy: -161.846620
where:
bonds (distance) C4'-P energy: -29.894
bonds (distance) P-C4' energy: -33.865
flat angles C4'-P-C4' energy: -34.412
flat angles P-C4'-P energy: -22.657
tors. eta vs tors. theta energy: -41.019
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: 5
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -486.097253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.097253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.124032 (E_RNA)
where:
Base-Base interactions energy: -340.879
where: short stacking energy: -138.031
Base-Backbone interact. energy: -0.182
local terms energy: -146.063377
where:
bonds (distance) C4'-P energy: -27.498
bonds (distance) P-C4' energy: -27.696
flat angles C4'-P-C4' energy: -35.979
flat angles P-C4'-P energy: -17.577
tors. eta vs tors. theta energy: -37.313
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: 7, replica: 2
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -470.772570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.772570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.818590 (E_RNA)
where:
Base-Base interactions energy: -308.334
where: short stacking energy: -130.959
Base-Backbone interact. energy: -0.609
local terms energy: -162.876138
where:
bonds (distance) C4'-P energy: -36.998
bonds (distance) P-C4' energy: -35.719
flat angles C4'-P-C4' energy: -35.344
flat angles P-C4'-P energy: -17.789
tors. eta vs tors. theta energy: -37.026
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: 8, replica: 9
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -457.663217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.663217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.404797 (E_RNA)
where:
Base-Base interactions energy: -318.314
where: short stacking energy: -124.674
Base-Backbone interact. energy: -2.179
local terms energy: -137.911432
where:
bonds (distance) C4'-P energy: -23.931
bonds (distance) P-C4' energy: -26.936
flat angles C4'-P-C4' energy: -29.023
flat angles P-C4'-P energy: -24.785
tors. eta vs tors. theta energy: -33.236
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -458.695248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.695248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.676238 (E_RNA)
where:
Base-Base interactions energy: -320.968
where: short stacking energy: -120.222
Base-Backbone interact. energy: -1.029
local terms energy: -137.678734
where:
bonds (distance) C4'-P energy: -31.773
bonds (distance) P-C4' energy: -20.650
flat angles C4'-P-C4' energy: -32.122
flat angles P-C4'-P energy: -20.952
tors. eta vs tors. theta energy: -32.182
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -429.331259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.331259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.383526 (E_RNA)
where:
Base-Base interactions energy: -302.873
where: short stacking energy: -113.568
Base-Backbone interact. energy: -0.399
local terms energy: -127.111530
where:
bonds (distance) C4'-P energy: -29.591
bonds (distance) P-C4' energy: -29.650
flat angles C4'-P-C4' energy: -26.628
flat angles P-C4'-P energy: -13.448
tors. eta vs tors. theta energy: -27.795
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -546.039690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.039690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.455333 (E_RNA)
where:
Base-Base interactions energy: -369.337
where: short stacking energy: -150.454
Base-Backbone interact. energy: -0.970
local terms energy: -176.148666
where:
bonds (distance) C4'-P energy: -33.831
bonds (distance) P-C4' energy: -33.798
flat angles C4'-P-C4' energy: -39.087
flat angles P-C4'-P energy: -26.817
tors. eta vs tors. theta energy: -42.615
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -534.588998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.588998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.411539 (E_RNA)
where:
Base-Base interactions energy: -365.190
where: short stacking energy: -154.670
Base-Backbone interact. energy: -0.542
local terms energy: -169.679626
where:
bonds (distance) C4'-P energy: -31.292
bonds (distance) P-C4' energy: -33.404
flat angles C4'-P-C4' energy: -37.228
flat angles P-C4'-P energy: -22.371
tors. eta vs tors. theta energy: -45.384
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -500.224037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.224037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.120967 (E_RNA)
where:
Base-Base interactions energy: -336.105
where: short stacking energy: -142.252
Base-Backbone interact. energy: 0.333
local terms energy: -165.348548
where:
bonds (distance) C4'-P energy: -35.559
bonds (distance) P-C4' energy: -30.609
flat angles C4'-P-C4' energy: -32.146
flat angles P-C4'-P energy: -25.695
tors. eta vs tors. theta energy: -41.339
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: 4, replica: 10
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -507.964079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.964079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.474910 (E_RNA)
where:
Base-Base interactions energy: -350.731
where: short stacking energy: -144.395
Base-Backbone interact. energy: -0.315
local terms energy: -157.429204
where:
bonds (distance) C4'-P energy: -30.644
bonds (distance) P-C4' energy: -32.786
flat angles C4'-P-C4' energy: -36.286
flat angles P-C4'-P energy: -19.318
tors. eta vs tors. theta energy: -38.395
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: 5
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -502.472019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.472019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.945654 (E_RNA)
where:
Base-Base interactions energy: -349.641
where: short stacking energy: -146.136
Base-Backbone interact. energy: -0.873
local terms energy: -152.432608
where:
bonds (distance) C4'-P energy: -33.807
bonds (distance) P-C4' energy: -24.687
flat angles C4'-P-C4' energy: -27.997
flat angles P-C4'-P energy: -19.595
tors. eta vs tors. theta energy: -46.346
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: 4
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -481.950054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.950054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.608698 (E_RNA)
where:
Base-Base interactions energy: -324.649
where: short stacking energy: -127.634
Base-Backbone interact. energy: -1.334
local terms energy: -158.625725
where:
bonds (distance) C4'-P energy: -28.618
bonds (distance) P-C4' energy: -31.589
flat angles C4'-P-C4' energy: -33.740
flat angles P-C4'-P energy: -22.235
tors. eta vs tors. theta energy: -42.444
Dist. restrs. and SS energy: 2.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -446.155865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.155865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.557220 (E_RNA)
where:
Base-Base interactions energy: -304.530
where: short stacking energy: -116.870
Base-Backbone interact. energy: 0.035
local terms energy: -142.062556
where:
bonds (distance) C4'-P energy: -33.318
bonds (distance) P-C4' energy: -32.153
flat angles C4'-P-C4' energy: -28.998
flat angles P-C4'-P energy: -13.357
tors. eta vs tors. theta energy: -34.237
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -447.205899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.205899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.582159 (E_RNA)
where:
Base-Base interactions energy: -302.585
where: short stacking energy: -114.699
Base-Backbone interact. energy: 2.720
local terms energy: -147.717245
where:
bonds (distance) C4'-P energy: -29.350
bonds (distance) P-C4' energy: -28.380
flat angles C4'-P-C4' energy: -35.551
flat angles P-C4'-P energy: -19.319
tors. eta vs tors. theta energy: -35.118
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -450.387660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.387660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.739173 (E_RNA)
where:
Base-Base interactions energy: -311.892
where: short stacking energy: -121.468
Base-Backbone interact. energy: -0.027
local terms energy: -138.820164
where:
bonds (distance) C4'-P energy: -23.442
bonds (distance) P-C4' energy: -32.573
flat angles C4'-P-C4' energy: -33.819
flat angles P-C4'-P energy: -10.134
tors. eta vs tors. theta energy: -38.852
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: 10, replica: 6
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -439.792601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.792601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.631982 (E_RNA)
where:
Base-Base interactions energy: -305.300
where: short stacking energy: -119.300
Base-Backbone interact. energy: 0.534
local terms energy: -135.865810
where:
bonds (distance) C4'-P energy: -23.909
bonds (distance) P-C4' energy: -28.890
flat angles C4'-P-C4' energy: -29.797
flat angles P-C4'-P energy: -24.748
tors. eta vs tors. theta energy: -28.522
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: 7
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -557.052489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.052489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.162332 (E_RNA)
where:
Base-Base interactions energy: -389.370
where: short stacking energy: -154.432
Base-Backbone interact. energy: 0.301
local terms energy: -168.093191
where:
bonds (distance) C4'-P energy: -27.042
bonds (distance) P-C4' energy: -32.404
flat angles C4'-P-C4' energy: -35.190
flat angles P-C4'-P energy: -27.496
tors. eta vs tors. theta energy: -45.961
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: 2, replica: 1
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -550.037656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.037656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.388974 (E_RNA)
where:
Base-Base interactions energy: -387.585
where: short stacking energy: -152.869
Base-Backbone interact. energy: -0.242
local terms energy: -162.561389
where:
bonds (distance) C4'-P energy: -32.149
bonds (distance) P-C4' energy: -33.852
flat angles C4'-P-C4' energy: -31.724
flat angles P-C4'-P energy: -22.135
tors. eta vs tors. theta energy: -42.702
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: 3
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -500.186811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.186811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.881241 (E_RNA)
where:
Base-Base interactions energy: -344.809
where: short stacking energy: -149.850
Base-Backbone interact. energy: 0.947
local terms energy: -157.019127
where:
bonds (distance) C4'-P energy: -27.433
bonds (distance) P-C4' energy: -24.207
flat angles C4'-P-C4' energy: -37.095
flat angles P-C4'-P energy: -27.467
tors. eta vs tors. theta energy: -40.817
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -502.768410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.768410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.180557 (E_RNA)
where:
Base-Base interactions energy: -347.371
where: short stacking energy: -136.559
Base-Backbone interact. energy: 1.375
local terms energy: -157.185048
where:
bonds (distance) C4'-P energy: -29.218
bonds (distance) P-C4' energy: -31.402
flat angles C4'-P-C4' energy: -36.009
flat angles P-C4'-P energy: -18.363
tors. eta vs tors. theta energy: -42.193
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: 10
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -491.041995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.041995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.842109 (E_RNA)
where:
Base-Base interactions energy: -330.421
where: short stacking energy: -137.331
Base-Backbone interact. energy: -0.438
local terms energy: -160.983404
where:
bonds (distance) C4'-P energy: -31.736
bonds (distance) P-C4' energy: -31.259
flat angles C4'-P-C4' energy: -30.184
flat angles P-C4'-P energy: -23.521
tors. eta vs tors. theta energy: -44.282
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -491.314682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.314682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.062066 (E_RNA)
where:
Base-Base interactions energy: -340.843
where: short stacking energy: -137.276
Base-Backbone interact. energy: -0.222
local terms energy: -150.997349
where:
bonds (distance) C4'-P energy: -29.433
bonds (distance) P-C4' energy: -30.778
flat angles C4'-P-C4' energy: -34.535
flat angles P-C4'-P energy: -19.701
tors. eta vs tors. theta energy: -36.551
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: 7, replica: 4
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -473.692005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.692005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.913106 (E_RNA)
where:
Base-Base interactions energy: -319.670
where: short stacking energy: -127.199
Base-Backbone interact. energy: -0.341
local terms energy: -156.901865
where:
bonds (distance) C4'-P energy: -31.123
bonds (distance) P-C4' energy: -32.543
flat angles C4'-P-C4' energy: -32.420
flat angles P-C4'-P energy: -23.626
tors. eta vs tors. theta energy: -37.191
Dist. restrs. and SS energy: 3.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -450.938251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.938251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.275570 (E_RNA)
where:
Base-Base interactions energy: -321.343
where: short stacking energy: -121.002
Base-Backbone interact. energy: -0.320
local terms energy: -129.612593
where:
bonds (distance) C4'-P energy: -20.819
bonds (distance) P-C4' energy: -34.293
flat angles C4'-P-C4' energy: -23.104
flat angles P-C4'-P energy: -20.441
tors. eta vs tors. theta energy: -30.956
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -445.735184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.735184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.051969 (E_RNA)
where:
Base-Base interactions energy: -323.917
where: short stacking energy: -117.831
Base-Backbone interact. energy: -0.297
local terms energy: -121.838124
where:
bonds (distance) C4'-P energy: -17.858
bonds (distance) P-C4' energy: -28.952
flat angles C4'-P-C4' energy: -26.303
flat angles P-C4'-P energy: -13.807
tors. eta vs tors. theta energy: -34.918
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -424.312718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.312718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.144295 (E_RNA)
where:
Base-Base interactions energy: -289.807
where: short stacking energy: -114.517
Base-Backbone interact. energy: 0.167
local terms energy: -135.504335
where:
bonds (distance) C4'-P energy: -26.183
bonds (distance) P-C4' energy: -31.612
flat angles C4'-P-C4' energy: -28.100
flat angles P-C4'-P energy: -18.430
tors. eta vs tors. theta energy: -31.180
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: 7
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -546.288676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.288676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.145317 (E_RNA)
where:
Base-Base interactions energy: -374.726
where: short stacking energy: -152.241
Base-Backbone interact. energy: -0.085
local terms energy: -172.334341
where:
bonds (distance) C4'-P energy: -34.926
bonds (distance) P-C4' energy: -27.105
flat angles C4'-P-C4' energy: -36.452
flat angles P-C4'-P energy: -25.343
tors. eta vs tors. theta energy: -48.508
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: 2, replica: 1
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -538.173605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.173605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.906987 (E_RNA)
where:
Base-Base interactions energy: -375.482
where: short stacking energy: -146.069
Base-Backbone interact. energy: -1.274
local terms energy: -162.150083
where:
bonds (distance) C4'-P energy: -30.990
bonds (distance) P-C4' energy: -35.405
flat angles C4'-P-C4' energy: -34.040
flat angles P-C4'-P energy: -20.127
tors. eta vs tors. theta energy: -41.587
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: 3, replica: 5
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -502.456948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.456948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.808634 (E_RNA)
where:
Base-Base interactions energy: -339.230
where: short stacking energy: -146.156
Base-Backbone interact. energy: -0.200
local terms energy: -163.378769
where:
bonds (distance) C4'-P energy: -31.714
bonds (distance) P-C4' energy: -24.877
flat angles C4'-P-C4' energy: -37.750
flat angles P-C4'-P energy: -24.951
tors. eta vs tors. theta energy: -44.086
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -482.704852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.704852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.640268 (E_RNA)
where:
Base-Base interactions energy: -335.343
where: short stacking energy: -139.073
Base-Backbone interact. energy: -0.055
local terms energy: -148.241726
where:
bonds (distance) C4'-P energy: -33.509
bonds (distance) P-C4' energy: -35.887
flat angles C4'-P-C4' energy: -30.213
flat angles P-C4'-P energy: -13.940
tors. eta vs tors. theta energy: -34.692
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: 5, replica: 9
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -506.251025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.251025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.747340 (E_RNA)
where:
Base-Base interactions energy: -350.403
where: short stacking energy: -137.568
Base-Backbone interact. energy: -0.962
local terms energy: -155.382264
where:
bonds (distance) C4'-P energy: -29.528
bonds (distance) P-C4' energy: -22.389
flat angles C4'-P-C4' energy: -32.411
flat angles P-C4'-P energy: -27.589
tors. eta vs tors. theta energy: -43.466
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -477.834059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.834059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.172510 (E_RNA)
where:
Base-Base interactions energy: -325.662
where: short stacking energy: -145.468
Base-Backbone interact. energy: -0.787
local terms energy: -152.723103
where:
bonds (distance) C4'-P energy: -31.378
bonds (distance) P-C4' energy: -31.674
flat angles C4'-P-C4' energy: -28.185
flat angles P-C4'-P energy: -20.292
tors. eta vs tors. theta energy: -41.194
Dist. restrs. and SS energy: 1.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -482.838218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.838218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.236438 (E_RNA)
where:
Base-Base interactions energy: -329.440
where: short stacking energy: -128.124
Base-Backbone interact. energy: -0.479
local terms energy: -153.317308
where:
bonds (distance) C4'-P energy: -31.088
bonds (distance) P-C4' energy: -30.084
flat angles C4'-P-C4' energy: -33.929
flat angles P-C4'-P energy: -19.927
tors. eta vs tors. theta energy: -38.289
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: 4
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -467.069025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.069025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.193448 (E_RNA)
where:
Base-Base interactions energy: -317.596
where: short stacking energy: -125.028
Base-Backbone interact. energy: -0.386
local terms energy: -150.211809
where:
bonds (distance) C4'-P energy: -32.499
bonds (distance) P-C4' energy: -30.406
flat angles C4'-P-C4' energy: -29.037
flat angles P-C4'-P energy: -19.995
tors. eta vs tors. theta energy: -38.275
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: 9, replica: 6
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -429.412187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.412187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.214306 (E_RNA)
where:
Base-Base interactions energy: -294.851
where: short stacking energy: -118.246
Base-Backbone interact. energy: -0.129
local terms energy: -137.234195
where:
bonds (distance) C4'-P energy: -32.511
bonds (distance) P-C4' energy: -16.513
flat angles C4'-P-C4' energy: -36.999
flat angles P-C4'-P energy: -13.799
tors. eta vs tors. theta energy: -37.412
Dist. restrs. and SS energy: 2.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -427.729898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.729898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.021770 (E_RNA)
where:
Base-Base interactions energy: -315.171
where: short stacking energy: -122.025
Base-Backbone interact. energy: 0.839
local terms energy: -114.689559
where:
bonds (distance) C4'-P energy: -23.153
bonds (distance) P-C4' energy: -20.711
flat angles C4'-P-C4' energy: -24.313
flat angles P-C4'-P energy: -13.383
tors. eta vs tors. theta energy: -33.130
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -553.679076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.679076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.273279 (E_RNA)
where:
Base-Base interactions energy: -378.674
where: short stacking energy: -148.429
Base-Backbone interact. energy: -0.359
local terms energy: -175.240075
where:
bonds (distance) C4'-P energy: -38.939
bonds (distance) P-C4' energy: -37.823
flat angles C4'-P-C4' energy: -37.784
flat angles P-C4'-P energy: -15.256
tors. eta vs tors. theta energy: -45.438
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: 2, replica: 1
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -553.953037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.953037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.675115 (E_RNA)
where:
Base-Base interactions energy: -377.817
where: short stacking energy: -162.414
Base-Backbone interact. energy: -0.630
local terms energy: -176.228665
where:
bonds (distance) C4'-P energy: -37.892
bonds (distance) P-C4' energy: -31.816
flat angles C4'-P-C4' energy: -36.524
flat angles P-C4'-P energy: -24.641
tors. eta vs tors. theta energy: -45.355
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -523.409268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.409268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.022945 (E_RNA)
where:
Base-Base interactions energy: -342.498
where: short stacking energy: -140.877
Base-Backbone interact. energy: -0.685
local terms energy: -180.839992
where:
bonds (distance) C4'-P energy: -32.764
bonds (distance) P-C4' energy: -38.690
flat angles C4'-P-C4' energy: -34.348
flat angles P-C4'-P energy: -31.568
tors. eta vs tors. theta energy: -43.469
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -511.637844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.637844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.377192 (E_RNA)
where:
Base-Base interactions energy: -355.546
where: short stacking energy: -143.742
Base-Backbone interact. energy: 1.575
local terms energy: -158.406088
where:
bonds (distance) C4'-P energy: -31.109
bonds (distance) P-C4' energy: -19.573
flat angles C4'-P-C4' energy: -37.913
flat angles P-C4'-P energy: -26.441
tors. eta vs tors. theta energy: -43.370
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: 3
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -481.333026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.333026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.101260 (E_RNA)
where:
Base-Base interactions energy: -324.613
where: short stacking energy: -133.673
Base-Backbone interact. energy: -0.533
local terms energy: -156.955189
where:
bonds (distance) C4'-P energy: -33.433
bonds (distance) P-C4' energy: -30.421
flat angles C4'-P-C4' energy: -31.131
flat angles P-C4'-P energy: -25.189
tors. eta vs tors. theta energy: -36.782
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: 6, replica: 2
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -479.666071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.666071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.124543 (E_RNA)
where:
Base-Base interactions energy: -329.872
where: short stacking energy: -132.487
Base-Backbone interact. energy: -0.519
local terms energy: -149.734271
where:
bonds (distance) C4'-P energy: -30.621
bonds (distance) P-C4' energy: -31.423
flat angles C4'-P-C4' energy: -29.750
flat angles P-C4'-P energy: -23.549
tors. eta vs tors. theta energy: -34.392
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: 10
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -484.076287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.076287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.195572 (E_RNA)
where:
Base-Base interactions energy: -325.173
where: short stacking energy: -139.176
Base-Backbone interact. energy: -0.231
local terms energy: -159.791245
where:
bonds (distance) C4'-P energy: -26.328
bonds (distance) P-C4' energy: -38.829
flat angles C4'-P-C4' energy: -33.746
flat angles P-C4'-P energy: -19.595
tors. eta vs tors. theta energy: -41.293
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -471.248734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.248734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.139500 (E_RNA)
where:
Base-Base interactions energy: -330.707
where: short stacking energy: -139.045
Base-Backbone interact. energy: -0.190
local terms energy: -144.241867
where:
bonds (distance) C4'-P energy: -26.108
bonds (distance) P-C4' energy: -33.518
flat angles C4'-P-C4' energy: -29.335
flat angles P-C4'-P energy: -13.913
tors. eta vs tors. theta energy: -41.367
Dist. restrs. and SS energy: 3.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -461.297141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.297141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.835634 (E_RNA)
where:
Base-Base interactions energy: -313.326
where: short stacking energy: -122.263
Base-Backbone interact. energy: -1.242
local terms energy: -147.266922
where:
bonds (distance) C4'-P energy: -31.992
bonds (distance) P-C4' energy: -28.953
flat angles C4'-P-C4' energy: -27.475
flat angles P-C4'-P energy: -13.664
tors. eta vs tors. theta energy: -45.183
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: 15
Temperature: 1.350000
Total energy: -419.044030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.044030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.682194 (E_RNA)
where:
Base-Base interactions energy: -297.996
where: short stacking energy: -104.603
Base-Backbone interact. energy: -0.485
local terms energy: -121.201495
where:
bonds (distance) C4'-P energy: -33.543
bonds (distance) P-C4' energy: -19.646
flat angles C4'-P-C4' energy: -21.416
flat angles P-C4'-P energy: -14.131
tors. eta vs tors. theta energy: -32.465
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: 1, replica: 7
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -546.965761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.965761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.732419 (E_RNA)
where:
Base-Base interactions energy: -370.386
where: short stacking energy: -157.694
Base-Backbone interact. energy: -1.804
local terms energy: -175.541982
where:
bonds (distance) C4'-P energy: -34.630
bonds (distance) P-C4' energy: -35.473
flat angles C4'-P-C4' energy: -38.188
flat angles P-C4'-P energy: -23.007
tors. eta vs tors. theta energy: -44.244
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: 2, replica: 1
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -542.885349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.885349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.159357 (E_RNA)
where:
Base-Base interactions energy: -370.966
where: short stacking energy: -151.320
Base-Backbone interact. energy: -0.118
local terms energy: -172.074556
where:
bonds (distance) C4'-P energy: -36.719
bonds (distance) P-C4' energy: -32.217
flat angles C4'-P-C4' energy: -33.293
flat angles P-C4'-P energy: -25.102
tors. eta vs tors. theta energy: -44.743
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -522.182362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.182362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.743053 (E_RNA)
where:
Base-Base interactions energy: -348.261
where: short stacking energy: -145.471
Base-Backbone interact. energy: -0.517
local terms energy: -173.965776
where:
bonds (distance) C4'-P energy: -26.852
bonds (distance) P-C4' energy: -33.466
flat angles C4'-P-C4' energy: -37.611
flat angles P-C4'-P energy: -25.459
tors. eta vs tors. theta energy: -50.579
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -533.384481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.384481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.949461 (E_RNA)
where:
Base-Base interactions energy: -367.875
where: short stacking energy: -151.018
Base-Backbone interact. energy: -1.704
local terms energy: -164.370639
where:
bonds (distance) C4'-P energy: -33.088
bonds (distance) P-C4' energy: -32.255
flat angles C4'-P-C4' energy: -31.720
flat angles P-C4'-P energy: -17.817
tors. eta vs tors. theta energy: -49.490
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: 2
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -496.468397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.468397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.854778 (E_RNA)
where:
Base-Base interactions energy: -338.217
where: short stacking energy: -142.758
Base-Backbone interact. energy: -0.428
local terms energy: -158.209625
where:
bonds (distance) C4'-P energy: -27.546
bonds (distance) P-C4' energy: -28.456
flat angles C4'-P-C4' energy: -32.582
flat angles P-C4'-P energy: -23.898
tors. eta vs tors. theta energy: -45.728
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: 3
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -487.166611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.166611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.998744 (E_RNA)
where:
Base-Base interactions energy: -335.695
where: short stacking energy: -139.694
Base-Backbone interact. energy: 0.946
local terms energy: -153.249298
where:
bonds (distance) C4'-P energy: -27.476
bonds (distance) P-C4' energy: -25.127
flat angles C4'-P-C4' energy: -39.013
flat angles P-C4'-P energy: -19.877
tors. eta vs tors. theta energy: -41.757
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: 7, replica: 6
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -453.672665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.672665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.832699 (E_RNA)
where:
Base-Base interactions energy: -319.590
where: short stacking energy: -127.169
Base-Backbone interact. energy: 0.444
local terms energy: -135.687146
where:
bonds (distance) C4'-P energy: -28.512
bonds (distance) P-C4' energy: -23.289
flat angles C4'-P-C4' energy: -31.709
flat angles P-C4'-P energy: -16.237
tors. eta vs tors. theta energy: -35.940
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: 8, replica: 10
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -458.539348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.539348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.735269 (E_RNA)
where:
Base-Base interactions energy: -319.640
where: short stacking energy: -125.829
Base-Backbone interact. energy: -0.863
local terms energy: -138.231620
where:
bonds (distance) C4'-P energy: -26.397
bonds (distance) P-C4' energy: -30.278
flat angles C4'-P-C4' energy: -29.949
flat angles P-C4'-P energy: -17.049
tors. eta vs tors. theta energy: -34.559
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: 9, replica: 8
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -436.064015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.064015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.093517 (E_RNA)
where:
Base-Base interactions energy: -299.114
where: short stacking energy: -112.282
Base-Backbone interact. energy: -0.110
local terms energy: -137.869264
where:
bonds (distance) C4'-P energy: -28.580
bonds (distance) P-C4' energy: -22.569
flat angles C4'-P-C4' energy: -32.397
flat angles P-C4'-P energy: -15.290
tors. eta vs tors. theta energy: -39.033
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: 10, replica: 4
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -455.931741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.931741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.750832 (E_RNA)
where:
Base-Base interactions energy: -324.676
where: short stacking energy: -120.227
Base-Backbone interact. energy: -1.130
local terms energy: -130.945448
where:
bonds (distance) C4'-P energy: -31.408
bonds (distance) P-C4' energy: -17.786
flat angles C4'-P-C4' energy: -32.848
flat angles P-C4'-P energy: -14.053
tors. eta vs tors. theta energy: -34.851
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: 1, replica: 7
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -558.506686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.506686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.899667 (E_RNA)
where:
Base-Base interactions energy: -386.605
where: short stacking energy: -162.014
Base-Backbone interact. energy: 0.124
local terms energy: -172.418008
where:
bonds (distance) C4'-P energy: -30.837
bonds (distance) P-C4' energy: -35.596
flat angles C4'-P-C4' energy: -36.061
flat angles P-C4'-P energy: -24.435
tors. eta vs tors. theta energy: -45.489
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: 1
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -550.218278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.218278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.871130 (E_RNA)
where:
Base-Base interactions energy: -378.024
where: short stacking energy: -159.883
Base-Backbone interact. energy: -0.255
local terms energy: -172.591684
where:
bonds (distance) C4'-P energy: -30.546
bonds (distance) P-C4' energy: -34.967
flat angles C4'-P-C4' energy: -36.048
flat angles P-C4'-P energy: -24.733
tors. eta vs tors. theta energy: -46.297
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: 9
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -522.226933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.226933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.968274 (E_RNA)
where:
Base-Base interactions energy: -361.688
where: short stacking energy: -161.641
Base-Backbone interact. energy: -0.192
local terms energy: -161.088278
where:
bonds (distance) C4'-P energy: -26.540
bonds (distance) P-C4' energy: -30.565
flat angles C4'-P-C4' energy: -36.062
flat angles P-C4'-P energy: -23.344
tors. eta vs tors. theta energy: -44.578
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -526.502812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.502812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.970891 (E_RNA)
where:
Base-Base interactions energy: -372.455
where: short stacking energy: -146.277
Base-Backbone interact. energy: 0.707
local terms energy: -155.222820
where:
bonds (distance) C4'-P energy: -33.798
bonds (distance) P-C4' energy: -22.594
flat angles C4'-P-C4' energy: -30.580
flat angles P-C4'-P energy: -24.567
tors. eta vs tors. theta energy: -43.684
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: 5
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -523.350258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.350258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.913179 (E_RNA)
where:
Base-Base interactions energy: -362.250
where: short stacking energy: -156.031
Base-Backbone interact. energy: -0.503
local terms energy: -161.160876
where:
bonds (distance) C4'-P energy: -28.897
bonds (distance) P-C4' energy: -31.098
flat angles C4'-P-C4' energy: -40.443
flat angles P-C4'-P energy: -13.312
tors. eta vs tors. theta energy: -47.410
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -486.924087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.924087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.726208 (E_RNA)
where:
Base-Base interactions energy: -341.551
where: short stacking energy: -143.572
Base-Backbone interact. energy: -0.031
local terms energy: -146.143968
where:
bonds (distance) C4'-P energy: -30.257
bonds (distance) P-C4' energy: -24.415
flat angles C4'-P-C4' energy: -33.223
flat angles P-C4'-P energy: -15.945
tors. eta vs tors. theta energy: -42.303
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -480.963948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.963948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.596545 (E_RNA)
where:
Base-Base interactions energy: -326.529
where: short stacking energy: -139.602
Base-Backbone interact. energy: -0.277
local terms energy: -154.790777
where:
bonds (distance) C4'-P energy: -26.324
bonds (distance) P-C4' energy: -24.467
flat angles C4'-P-C4' energy: -36.948
flat angles P-C4'-P energy: -22.722
tors. eta vs tors. theta energy: -44.330
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -466.927231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.927231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.974499 (E_RNA)
where:
Base-Base interactions energy: -320.357
where: short stacking energy: -141.718
Base-Backbone interact. energy: 0.628
local terms energy: -149.245738
where:
bonds (distance) C4'-P energy: -22.801
bonds (distance) P-C4' energy: -31.826
flat angles C4'-P-C4' energy: -34.591
flat angles P-C4'-P energy: -20.344
tors. eta vs tors. theta energy: -39.684
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -423.493088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.493088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.143017 (E_RNA)
where:
Base-Base interactions energy: -288.787
where: short stacking energy: -114.328
Base-Backbone interact. energy: -0.133
local terms energy: -135.222751
where:
bonds (distance) C4'-P energy: -29.064
bonds (distance) P-C4' energy: -25.812
flat angles C4'-P-C4' energy: -31.018
flat angles P-C4'-P energy: -15.687
tors. eta vs tors. theta energy: -33.641
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: 4
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -451.849251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.849251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.386165 (E_RNA)
where:
Base-Base interactions energy: -325.609
where: short stacking energy: -124.931
Base-Backbone interact. energy: 0.527
local terms energy: -127.304633
where:
bonds (distance) C4'-P energy: -20.202
bonds (distance) P-C4' energy: -33.239
flat angles C4'-P-C4' energy: -20.170
flat angles P-C4'-P energy: -15.512
tors. eta vs tors. theta energy: -38.182
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -558.276505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.276505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.461038 (E_RNA)
where:
Base-Base interactions energy: -384.259
where: short stacking energy: -159.227
Base-Backbone interact. energy: -0.337
local terms energy: -173.864709
where:
bonds (distance) C4'-P energy: -35.031
bonds (distance) P-C4' energy: -32.916
flat angles C4'-P-C4' energy: -38.023
flat angles P-C4'-P energy: -24.370
tors. eta vs tors. theta energy: -43.526
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: 7
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -540.286791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.286791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.474832 (E_RNA)
where:
Base-Base interactions energy: -376.575
where: short stacking energy: -152.136
Base-Backbone interact. energy: -0.641
local terms energy: -163.258729
where:
bonds (distance) C4'-P energy: -36.293
bonds (distance) P-C4' energy: -27.566
flat angles C4'-P-C4' energy: -34.908
flat angles P-C4'-P energy: -24.689
tors. eta vs tors. theta energy: -39.802
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: 18
Temperature: 1.000000
Total energy: -523.026549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.026549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.925648 (E_RNA)
where:
Base-Base interactions energy: -347.328
where: short stacking energy: -153.741
Base-Backbone interact. energy: 0.016
local terms energy: -176.613837
where:
bonds (distance) C4'-P energy: -31.324
bonds (distance) P-C4' energy: -37.424
flat angles C4'-P-C4' energy: -37.098
flat angles P-C4'-P energy: -22.038
tors. eta vs tors. theta energy: -48.730
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: 4, replica: 9
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -512.751755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.751755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.921875 (E_RNA)
where:
Base-Base interactions energy: -351.355
where: short stacking energy: -152.237
Base-Backbone interact. energy: -0.397
local terms energy: -161.170216
where:
bonds (distance) C4'-P energy: -33.048
bonds (distance) P-C4' energy: -33.968
flat angles C4'-P-C4' energy: -30.692
flat angles P-C4'-P energy: -22.791
tors. eta vs tors. theta energy: -40.672
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: 6
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -505.527508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.527508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.312170 (E_RNA)
where:
Base-Base interactions energy: -342.214
where: short stacking energy: -140.987
Base-Backbone interact. energy: 0.622
local terms energy: -164.720075
where:
bonds (distance) C4'-P energy: -29.156
bonds (distance) P-C4' energy: -29.791
flat angles C4'-P-C4' energy: -34.754
flat angles P-C4'-P energy: -26.710
tors. eta vs tors. theta energy: -44.310
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: 5
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -504.583693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.583693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.336145 (E_RNA)
where:
Base-Base interactions energy: -335.131
where: short stacking energy: -135.489
Base-Backbone interact. energy: -1.436
local terms energy: -168.768822
where:
bonds (distance) C4'-P energy: -29.761
bonds (distance) P-C4' energy: -38.847
flat angles C4'-P-C4' energy: -37.008
flat angles P-C4'-P energy: -23.015
tors. eta vs tors. theta energy: -40.138
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -485.390660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.390660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.924618 (E_RNA)
where:
Base-Base interactions energy: -340.233
where: short stacking energy: -129.218
Base-Backbone interact. energy: -0.368
local terms energy: -145.323330
where:
bonds (distance) C4'-P energy: -34.719
bonds (distance) P-C4' energy: -33.215
flat angles C4'-P-C4' energy: -19.427
flat angles P-C4'-P energy: -19.989
tors. eta vs tors. theta energy: -37.973
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -473.683788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.683788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.025243 (E_RNA)
where:
Base-Base interactions energy: -326.238
where: short stacking energy: -138.378
Base-Backbone interact. energy: -1.038
local terms energy: -147.748773
where:
bonds (distance) C4'-P energy: -26.701
bonds (distance) P-C4' energy: -26.310
flat angles C4'-P-C4' energy: -30.967
flat angles P-C4'-P energy: -23.605
tors. eta vs tors. theta energy: -40.166
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -467.454485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.454485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.884016 (E_RNA)
where:
Base-Base interactions energy: -315.077
where: short stacking energy: -127.007
Base-Backbone interact. energy: 0.989
local terms energy: -153.795664
where:
bonds (distance) C4'-P energy: -35.249
bonds (distance) P-C4' energy: -32.551
flat angles C4'-P-C4' energy: -27.711
flat angles P-C4'-P energy: -20.047
tors. eta vs tors. theta energy: -38.237
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: 10, replica: 10
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -416.145461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.145461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.812032 (E_RNA)
where:
Base-Base interactions energy: -290.779
where: short stacking energy: -106.801
Base-Backbone interact. energy: 1.915
local terms energy: -127.948575
where:
bonds (distance) C4'-P energy: -27.175
bonds (distance) P-C4' energy: -25.830
flat angles C4'-P-C4' energy: -27.792
flat angles P-C4'-P energy: -16.444
tors. eta vs tors. theta energy: -30.709
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -554.894598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.894598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.588169 (E_RNA)
where:
Base-Base interactions energy: -382.690
where: short stacking energy: -153.982
Base-Backbone interact. energy: -0.360
local terms energy: -172.538221
where:
bonds (distance) C4'-P energy: -32.181
bonds (distance) P-C4' energy: -31.497
flat angles C4'-P-C4' energy: -39.962
flat angles P-C4'-P energy: -23.142
tors. eta vs tors. theta energy: -45.756
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: 7
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -557.828059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.828059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.111643 (E_RNA)
where:
Base-Base interactions energy: -386.431
where: short stacking energy: -161.115
Base-Backbone interact. energy: -0.286
local terms energy: -171.394486
where:
bonds (distance) C4'-P energy: -31.538
bonds (distance) P-C4' energy: -36.192
flat angles C4'-P-C4' energy: -34.009
flat angles P-C4'-P energy: -25.103
tors. eta vs tors. theta energy: -44.552
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -538.157271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.157271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.226549 (E_RNA)
where:
Base-Base interactions energy: -368.432
where: short stacking energy: -154.770
Base-Backbone interact. energy: -0.114
local terms energy: -170.680901
where:
bonds (distance) C4'-P energy: -28.658
bonds (distance) P-C4' energy: -28.151
flat angles C4'-P-C4' energy: -37.783
flat angles P-C4'-P energy: -28.003
tors. eta vs tors. theta energy: -48.086
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: 4, replica: 9
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -501.568606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.568606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.757345 (E_RNA)
where:
Base-Base interactions energy: -341.727
where: short stacking energy: -145.158
Base-Backbone interact. energy: -0.501
local terms energy: -159.529490
where:
bonds (distance) C4'-P energy: -24.747
bonds (distance) P-C4' energy: -38.441
flat angles C4'-P-C4' energy: -37.609
flat angles P-C4'-P energy: -14.964
tors. eta vs tors. theta energy: -43.768
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: 19
Temperature: 1.100000
Total energy: -503.030601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.030601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.688422 (E_RNA)
where:
Base-Base interactions energy: -337.956
where: short stacking energy: -137.569
Base-Backbone interact. energy: -1.159
local terms energy: -165.573161
where:
bonds (distance) C4'-P energy: -32.581
bonds (distance) P-C4' energy: -32.622
flat angles C4'-P-C4' energy: -35.887
flat angles P-C4'-P energy: -23.853
tors. eta vs tors. theta energy: -40.629
Dist. restrs. and SS energy: 1.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -514.383211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.383211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.341738 (E_RNA)
where:
Base-Base interactions energy: -353.731
where: short stacking energy: -143.266
Base-Backbone interact. energy: -0.931
local terms energy: -160.680212
where:
bonds (distance) C4'-P energy: -26.709
bonds (distance) P-C4' energy: -35.406
flat angles C4'-P-C4' energy: -29.451
flat angles P-C4'-P energy: -22.890
tors. eta vs tors. theta energy: -46.224
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -471.658168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.658168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.093334 (E_RNA)
where:
Base-Base interactions energy: -330.080
where: short stacking energy: -131.522
Base-Backbone interact. energy: 1.091
local terms energy: -143.104668
where:
bonds (distance) C4'-P energy: -26.842
bonds (distance) P-C4' energy: -32.083
flat angles C4'-P-C4' energy: -28.674
flat angles P-C4'-P energy: -18.449
tors. eta vs tors. theta energy: -37.056
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -490.167665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.167665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.058878 (E_RNA)
where:
Base-Base interactions energy: -341.655
where: short stacking energy: -140.058
Base-Backbone interact. energy: -1.978
local terms energy: -147.425525
where:
bonds (distance) C4'-P energy: -31.360
bonds (distance) P-C4' energy: -32.079
flat angles C4'-P-C4' energy: -29.864
flat angles P-C4'-P energy: -15.907
tors. eta vs tors. theta energy: -38.214
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: 9, replica: 3
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -445.115971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.115971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.007281 (E_RNA)
where:
Base-Base interactions energy: -307.859
where: short stacking energy: -120.893
Base-Backbone interact. energy: -0.517
local terms energy: -137.630773
where:
bonds (distance) C4'-P energy: -30.774
bonds (distance) P-C4' energy: -20.716
flat angles C4'-P-C4' energy: -32.796
flat angles P-C4'-P energy: -16.106
tors. eta vs tors. theta energy: -37.239
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -418.762806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.762806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.285773 (E_RNA)
where:
Base-Base interactions energy: -305.222
where: short stacking energy: -122.459
Base-Backbone interact. energy: 0.113
local terms energy: -114.177233
where:
bonds (distance) C4'-P energy: -15.539
bonds (distance) P-C4' energy: -15.879
flat angles C4'-P-C4' energy: -31.237
flat angles P-C4'-P energy: -19.861
tors. eta vs tors. theta energy: -31.661
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: 1
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -559.907263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.907263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.499264 (E_RNA)
where:
Base-Base interactions energy: -385.637
where: short stacking energy: -166.464
Base-Backbone interact. energy: -0.482
local terms energy: -174.380741
where:
bonds (distance) C4'-P energy: -36.385
bonds (distance) P-C4' energy: -35.059
flat angles C4'-P-C4' energy: -31.349
flat angles P-C4'-P energy: -23.609
tors. eta vs tors. theta energy: -47.979
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: 2, replica: 7
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -540.665905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.665905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.268811 (E_RNA)
where:
Base-Base interactions energy: -375.209
where: short stacking energy: -152.444
Base-Backbone interact. energy: -0.453
local terms energy: -165.606759
where:
bonds (distance) C4'-P energy: -32.603
bonds (distance) P-C4' energy: -30.732
flat angles C4'-P-C4' energy: -31.851
flat angles P-C4'-P energy: -25.521
tors. eta vs tors. theta energy: -44.900
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: 2
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -531.359825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.359825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.552710 (E_RNA)
where:
Base-Base interactions energy: -367.728
where: short stacking energy: -161.790
Base-Backbone interact. energy: -0.794
local terms energy: -163.031083
where:
bonds (distance) C4'-P energy: -30.608
bonds (distance) P-C4' energy: -30.508
flat angles C4'-P-C4' energy: -34.916
flat angles P-C4'-P energy: -18.799
tors. eta vs tors. theta energy: -48.200
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -496.243725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.243725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.306005 (E_RNA)
where:
Base-Base interactions energy: -346.946
where: short stacking energy: -139.345
Base-Backbone interact. energy: -0.256
local terms energy: -149.104324
where:
bonds (distance) C4'-P energy: -28.421
bonds (distance) P-C4' energy: -30.572
flat angles C4'-P-C4' energy: -31.476
flat angles P-C4'-P energy: -21.069
tors. eta vs tors. theta energy: -37.566
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: 5, replica: 6
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -502.160285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.160285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.948352 (E_RNA)
where:
Base-Base interactions energy: -342.500
where: short stacking energy: -145.794
Base-Backbone interact. energy: -0.449
local terms energy: -159.999521
where:
bonds (distance) C4'-P energy: -33.989
bonds (distance) P-C4' energy: -27.289
flat angles C4'-P-C4' energy: -31.507
flat angles P-C4'-P energy: -21.237
tors. eta vs tors. theta energy: -45.978
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: 5
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -504.619045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.619045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.804117 (E_RNA)
where:
Base-Base interactions energy: -346.925
where: short stacking energy: -143.955
Base-Backbone interact. energy: -0.525
local terms energy: -158.355100
where:
bonds (distance) C4'-P energy: -26.071
bonds (distance) P-C4' energy: -28.293
flat angles C4'-P-C4' energy: -37.224
flat angles P-C4'-P energy: -21.217
tors. eta vs tors. theta energy: -45.550
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: 7, replica: 4
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -491.578917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.578917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.583637 (E_RNA)
where:
Base-Base interactions energy: -337.011
where: short stacking energy: -131.532
Base-Backbone interact. energy: -1.255
local terms energy: -154.317891
where:
bonds (distance) C4'-P energy: -28.647
bonds (distance) P-C4' energy: -32.510
flat angles C4'-P-C4' energy: -38.694
flat angles P-C4'-P energy: -17.714
tors. eta vs tors. theta energy: -36.753
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -454.040499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.040499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.485512 (E_RNA)
where:
Base-Base interactions energy: -331.849
where: short stacking energy: -131.821
Base-Backbone interact. energy: -0.692
local terms energy: -121.943670
where:
bonds (distance) C4'-P energy: -15.158
bonds (distance) P-C4' energy: -24.614
flat angles C4'-P-C4' energy: -23.336
flat angles P-C4'-P energy: -20.401
tors. eta vs tors. theta energy: -38.435
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: 3
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -446.569305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.569305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.054271 (E_RNA)
where:
Base-Base interactions energy: -311.741
where: short stacking energy: -121.570
Base-Backbone interact. energy: -1.689
local terms energy: -133.623742
where:
bonds (distance) C4'-P energy: -26.907
bonds (distance) P-C4' energy: -34.439
flat angles C4'-P-C4' energy: -27.464
flat angles P-C4'-P energy: -11.388
tors. eta vs tors. theta energy: -33.426
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: 10
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -423.549209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.549209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.229082 (E_RNA)
where:
Base-Base interactions energy: -276.622
where: short stacking energy: -105.380
Base-Backbone interact. energy: -1.228
local terms energy: -146.379836
where:
bonds (distance) C4'-P energy: -23.268
bonds (distance) P-C4' energy: -33.519
flat angles C4'-P-C4' energy: -32.590
flat angles P-C4'-P energy: -23.472
tors. eta vs tors. theta energy: -33.531
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -559.763245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.763245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.255853 (E_RNA)
where:
Base-Base interactions energy: -389.438
where: short stacking energy: -158.404
Base-Backbone interact. energy: -0.331
local terms energy: -170.486864
where:
bonds (distance) C4'-P energy: -28.610
bonds (distance) P-C4' energy: -35.346
flat angles C4'-P-C4' energy: -34.061
flat angles P-C4'-P energy: -27.491
tors. eta vs tors. theta energy: -44.980
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -553.106962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.106962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.499793 (E_RNA)
where:
Base-Base interactions energy: -385.262
where: short stacking energy: -150.159
Base-Backbone interact. energy: -0.359
local terms energy: -167.878606
where:
bonds (distance) C4'-P energy: -24.495
bonds (distance) P-C4' energy: -37.894
flat angles C4'-P-C4' energy: -33.353
flat angles P-C4'-P energy: -25.530
tors. eta vs tors. theta energy: -46.606
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -549.717700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.717700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.166214 (E_RNA)
where:
Base-Base interactions energy: -376.691
where: short stacking energy: -154.901
Base-Backbone interact. energy: -0.729
local terms energy: -172.746125
where:
bonds (distance) C4'-P energy: -32.486
bonds (distance) P-C4' energy: -32.586
flat angles C4'-P-C4' energy: -38.390
flat angles P-C4'-P energy: -22.026
tors. eta vs tors. theta energy: -47.257
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -506.166952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.166952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.859747 (E_RNA)
where:
Base-Base interactions energy: -345.082
where: short stacking energy: -146.144
Base-Backbone interact. energy: -0.424
local terms energy: -161.353387
where:
bonds (distance) C4'-P energy: -30.990
bonds (distance) P-C4' energy: -31.148
flat angles C4'-P-C4' energy: -34.223
flat angles P-C4'-P energy: -20.966
tors. eta vs tors. theta energy: -44.026
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: 21
Temperature: 1.100000
Total energy: -521.440774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.440774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.070190 (E_RNA)
where:
Base-Base interactions energy: -363.738
where: short stacking energy: -161.458
Base-Backbone interact. energy: -0.464
local terms energy: -157.867586
where:
bonds (distance) C4'-P energy: -27.890
bonds (distance) P-C4' energy: -27.288
flat angles C4'-P-C4' energy: -32.817
flat angles P-C4'-P energy: -22.652
tors. eta vs tors. theta energy: -47.220
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -494.034951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.034951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.564681 (E_RNA)
where:
Base-Base interactions energy: -352.107
where: short stacking energy: -134.663
Base-Backbone interact. energy: -0.329
local terms energy: -142.129170
where:
bonds (distance) C4'-P energy: -21.257
bonds (distance) P-C4' energy: -27.555
flat angles C4'-P-C4' energy: -37.057
flat angles P-C4'-P energy: -19.741
tors. eta vs tors. theta energy: -36.518
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: 5
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -478.042345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.042345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.066102 (E_RNA)
where:
Base-Base interactions energy: -333.613
where: short stacking energy: -135.524
Base-Backbone interact. energy: 0.220
local terms energy: -145.672821
where:
bonds (distance) C4'-P energy: -24.661
bonds (distance) P-C4' energy: -34.081
flat angles C4'-P-C4' energy: -23.718
flat angles P-C4'-P energy: -20.039
tors. eta vs tors. theta energy: -43.173
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: 8, replica: 8
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -459.265522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.265522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.870840 (E_RNA)
where:
Base-Base interactions energy: -314.817
where: short stacking energy: -120.817
Base-Backbone interact. energy: -0.434
local terms energy: -144.619767
where:
bonds (distance) C4'-P energy: -34.681
bonds (distance) P-C4' energy: -30.476
flat angles C4'-P-C4' energy: -23.454
flat angles P-C4'-P energy: -19.807
tors. eta vs tors. theta energy: -36.202
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -447.639834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.639834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.700566 (E_RNA)
where:
Base-Base interactions energy: -301.267
where: short stacking energy: -125.701
Base-Backbone interact. energy: -0.607
local terms energy: -146.826808
where:
bonds (distance) C4'-P energy: -27.180
bonds (distance) P-C4' energy: -33.212
flat angles C4'-P-C4' energy: -30.998
flat angles P-C4'-P energy: -13.885
tors. eta vs tors. theta energy: -41.552
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -419.561765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.561765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.356785 (E_RNA)
where:
Base-Base interactions energy: -300.097
where: short stacking energy: -118.042
Base-Backbone interact. energy: 2.015
local terms energy: -122.274827
where:
bonds (distance) C4'-P energy: -21.869
bonds (distance) P-C4' energy: -25.905
flat angles C4'-P-C4' energy: -27.939
flat angles P-C4'-P energy: -17.129
tors. eta vs tors. theta energy: -29.433
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -568.013668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.013668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.585043 (E_RNA)
where:
Base-Base interactions energy: -402.951
where: short stacking energy: -170.134
Base-Backbone interact. energy: -0.903
local terms energy: -164.731531
where:
bonds (distance) C4'-P energy: -26.851
bonds (distance) P-C4' energy: -30.324
flat angles C4'-P-C4' energy: -36.648
flat angles P-C4'-P energy: -22.022
tors. eta vs tors. theta energy: -48.887
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -560.880637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.880637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.608658 (E_RNA)
where:
Base-Base interactions energy: -383.424
where: short stacking energy: -155.640
Base-Backbone interact. energy: -0.911
local terms energy: -177.273857
where:
bonds (distance) C4'-P energy: -35.776
bonds (distance) P-C4' energy: -37.181
flat angles C4'-P-C4' energy: -37.255
flat angles P-C4'-P energy: -21.296
tors. eta vs tors. theta energy: -45.765
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: 3, replica: 6
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -532.955813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.955813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.128102 (E_RNA)
where:
Base-Base interactions energy: -362.888
where: short stacking energy: -149.406
Base-Backbone interact. energy: -0.757
local terms energy: -169.482755
where:
bonds (distance) C4'-P energy: -33.765
bonds (distance) P-C4' energy: -35.697
flat angles C4'-P-C4' energy: -30.227
flat angles P-C4'-P energy: -20.827
tors. eta vs tors. theta energy: -48.966
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -524.202135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.202135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.082628 (E_RNA)
where:
Base-Base interactions energy: -367.783
where: short stacking energy: -157.151
Base-Backbone interact. energy: -1.390
local terms energy: -155.909953
where:
bonds (distance) C4'-P energy: -32.070
bonds (distance) P-C4' energy: -29.460
flat angles C4'-P-C4' energy: -30.153
flat angles P-C4'-P energy: -17.655
tors. eta vs tors. theta energy: -46.572
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: 5, replica: 9
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -502.270783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.270783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.609551 (E_RNA)
where:
Base-Base interactions energy: -347.782
where: short stacking energy: -140.296
Base-Backbone interact. energy: -1.074
local terms energy: -153.753128
where:
bonds (distance) C4'-P energy: -35.160
bonds (distance) P-C4' energy: -23.786
flat angles C4'-P-C4' energy: -33.555
flat angles P-C4'-P energy: -19.213
tors. eta vs tors. theta energy: -42.039
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: 4
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -501.142151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.142151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.296062 (E_RNA)
where:
Base-Base interactions energy: -342.831
where: short stacking energy: -136.972
Base-Backbone interact. energy: -1.125
local terms energy: -158.339810
where:
bonds (distance) C4'-P energy: -22.605
bonds (distance) P-C4' energy: -29.714
flat angles C4'-P-C4' energy: -38.647
flat angles P-C4'-P energy: -24.963
tors. eta vs tors. theta energy: -42.411
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -493.840076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.840076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.546881 (E_RNA)
where:
Base-Base interactions energy: -337.886
where: short stacking energy: -137.150
Base-Backbone interact. energy: -0.160
local terms energy: -156.500115
where:
bonds (distance) C4'-P energy: -24.926
bonds (distance) P-C4' energy: -31.597
flat angles C4'-P-C4' energy: -34.279
flat angles P-C4'-P energy: -22.866
tors. eta vs tors. theta energy: -42.832
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: 5
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -465.765408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.765408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.960710 (E_RNA)
where:
Base-Base interactions energy: -328.893
where: short stacking energy: -127.477
Base-Backbone interact. energy: 0.724
local terms energy: -138.791836
where:
bonds (distance) C4'-P energy: -16.733
bonds (distance) P-C4' energy: -35.091
flat angles C4'-P-C4' energy: -28.004
flat angles P-C4'-P energy: -21.615
tors. eta vs tors. theta energy: -37.348
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -438.849162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.849162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.537710 (E_RNA)
where:
Base-Base interactions energy: -297.579
where: short stacking energy: -120.178
Base-Backbone interact. energy: -0.043
local terms energy: -141.915438
where:
bonds (distance) C4'-P energy: -26.822
bonds (distance) P-C4' energy: -30.642
flat angles C4'-P-C4' energy: -27.451
flat angles P-C4'-P energy: -23.397
tors. eta vs tors. theta energy: -33.603
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: 10, replica: 3
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -430.289368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.289368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.924682 (E_RNA)
where:
Base-Base interactions energy: -275.078
where: short stacking energy: -114.033
Base-Backbone interact. energy: -0.509
local terms energy: -155.337528
where:
bonds (distance) C4'-P energy: -27.856
bonds (distance) P-C4' energy: -35.416
flat angles C4'-P-C4' energy: -36.377
flat angles P-C4'-P energy: -20.586
tors. eta vs tors. theta energy: -35.103
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: 1
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -568.522196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.522196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.977446 (E_RNA)
where:
Base-Base interactions energy: -385.142
where: short stacking energy: -158.026
Base-Backbone interact. energy: -1.400
local terms energy: -182.435006
where:
bonds (distance) C4'-P energy: -37.759
bonds (distance) P-C4' energy: -31.555
flat angles C4'-P-C4' energy: -41.120
flat angles P-C4'-P energy: -27.810
tors. eta vs tors. theta energy: -44.191
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: 23
Temperature: 0.950000
Total energy: -521.976813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.976813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.709061 (E_RNA)
where:
Base-Base interactions energy: -366.178
where: short stacking energy: -157.789
Base-Backbone interact. energy: -0.049
local terms energy: -156.482062
where:
bonds (distance) C4'-P energy: -27.752
bonds (distance) P-C4' energy: -29.882
flat angles C4'-P-C4' energy: -33.017
flat angles P-C4'-P energy: -21.706
tors. eta vs tors. theta energy: -44.124
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -536.200961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.200961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.269496 (E_RNA)
where:
Base-Base interactions energy: -359.511
where: short stacking energy: -154.818
Base-Backbone interact. energy: 5.144
local terms energy: -182.902850
where:
bonds (distance) C4'-P energy: -36.292
bonds (distance) P-C4' energy: -35.205
flat angles C4'-P-C4' energy: -36.087
flat angles P-C4'-P energy: -25.947
tors. eta vs tors. theta energy: -49.372
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: 4, replica: 9
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -513.934123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.934123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.596091 (E_RNA)
where:
Base-Base interactions energy: -352.390
where: short stacking energy: -151.227
Base-Backbone interact. energy: -0.444
local terms energy: -161.762409
where:
bonds (distance) C4'-P energy: -29.844
bonds (distance) P-C4' energy: -34.521
flat angles C4'-P-C4' energy: -33.073
flat angles P-C4'-P energy: -25.717
tors. eta vs tors. theta energy: -38.607
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -513.697431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.697431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.695559 (E_RNA)
where:
Base-Base interactions energy: -351.568
where: short stacking energy: -145.835
Base-Backbone interact. energy: -0.784
local terms energy: -162.343411
where:
bonds (distance) C4'-P energy: -23.430
bonds (distance) P-C4' energy: -35.310
flat angles C4'-P-C4' energy: -39.716
flat angles P-C4'-P energy: -19.071
tors. eta vs tors. theta energy: -44.816
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -493.795574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.795574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.895106 (E_RNA)
where:
Base-Base interactions energy: -348.860
where: short stacking energy: -139.731
Base-Backbone interact. energy: 0.051
local terms energy: -145.085986
where:
bonds (distance) C4'-P energy: -32.065
bonds (distance) P-C4' energy: -17.433
flat angles C4'-P-C4' energy: -30.246
flat angles P-C4'-P energy: -22.449
tors. eta vs tors. theta energy: -42.894
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: 7, replica: 4
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -500.515542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.515542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.861360 (E_RNA)
where:
Base-Base interactions energy: -352.461
where: short stacking energy: -142.019
Base-Backbone interact. energy: 0.714
local terms energy: -149.114269
where:
bonds (distance) C4'-P energy: -19.388
bonds (distance) P-C4' energy: -32.254
flat angles C4'-P-C4' energy: -36.034
flat angles P-C4'-P energy: -19.555
tors. eta vs tors. theta energy: -41.884
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -471.530522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.530522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.414968 (E_RNA)
where:
Base-Base interactions energy: -324.321
where: short stacking energy: -125.255
Base-Backbone interact. energy: 0.271
local terms energy: -148.364748
where:
bonds (distance) C4'-P energy: -24.744
bonds (distance) P-C4' energy: -32.078
flat angles C4'-P-C4' energy: -28.686
flat angles P-C4'-P energy: -24.022
tors. eta vs tors. theta energy: -38.835
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -455.114530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.114530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.378992 (E_RNA)
where:
Base-Base interactions energy: -306.829
where: short stacking energy: -119.698
Base-Backbone interact. energy: -0.372
local terms energy: -149.178532
where:
bonds (distance) C4'-P energy: -23.523
bonds (distance) P-C4' energy: -35.621
flat angles C4'-P-C4' energy: -29.527
flat angles P-C4'-P energy: -22.210
tors. eta vs tors. theta energy: -38.298
Dist. restrs. and SS energy: 1.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -430.260241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.260241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.838287 (E_RNA)
where:
Base-Base interactions energy: -303.579
where: short stacking energy: -109.562
Base-Backbone interact. energy: 0.032
local terms energy: -127.290686
where:
bonds (distance) C4'-P energy: -24.868
bonds (distance) P-C4' energy: -28.841
flat angles C4'-P-C4' energy: -20.783
flat angles P-C4'-P energy: -17.972
tors. eta vs tors. theta energy: -34.828
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: 1
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -569.445824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.445824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.868388 (E_RNA)
where:
Base-Base interactions energy: -388.277
where: short stacking energy: -166.001
Base-Backbone interact. energy: -0.360
local terms energy: -181.230697
where:
bonds (distance) C4'-P energy: -37.060
bonds (distance) P-C4' energy: -34.651
flat angles C4'-P-C4' energy: -37.845
flat angles P-C4'-P energy: -25.495
tors. eta vs tors. theta energy: -46.180
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: 6
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -536.452317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.452317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.070443 (E_RNA)
where:
Base-Base interactions energy: -372.548
where: short stacking energy: -157.593
Base-Backbone interact. energy: -0.315
local terms energy: -164.207419
where:
bonds (distance) C4'-P energy: -28.519
bonds (distance) P-C4' energy: -34.772
flat angles C4'-P-C4' energy: -32.756
flat angles P-C4'-P energy: -21.146
tors. eta vs tors. theta energy: -47.015
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -538.300292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.300292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.796614 (E_RNA)
where:
Base-Base interactions energy: -375.353
where: short stacking energy: -152.704
Base-Backbone interact. energy: -1.814
local terms energy: -161.629091
where:
bonds (distance) C4'-P energy: -26.623
bonds (distance) P-C4' energy: -33.329
flat angles C4'-P-C4' energy: -32.072
flat angles P-C4'-P energy: -19.888
tors. eta vs tors. theta energy: -49.718
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -510.346786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.346786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.777087 (E_RNA)
where:
Base-Base interactions energy: -344.247
where: short stacking energy: -147.693
Base-Backbone interact. energy: -0.363
local terms energy: -166.167518
where:
bonds (distance) C4'-P energy: -31.882
bonds (distance) P-C4' energy: -24.704
flat angles C4'-P-C4' energy: -39.811
flat angles P-C4'-P energy: -23.396
tors. eta vs tors. theta energy: -46.375
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -498.020149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.020149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.045744 (E_RNA)
where:
Base-Base interactions energy: -344.935
where: short stacking energy: -144.202
Base-Backbone interact. energy: 0.554
local terms energy: -154.664561
where:
bonds (distance) C4'-P energy: -25.850
bonds (distance) P-C4' energy: -27.720
flat angles C4'-P-C4' energy: -29.000
flat angles P-C4'-P energy: -28.412
tors. eta vs tors. theta energy: -43.683
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: 6, replica: 2
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -505.854592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.854592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.348108 (E_RNA)
where:
Base-Base interactions energy: -344.801
where: short stacking energy: -140.827
Base-Backbone interact. energy: -1.775
local terms energy: -160.772576
where:
bonds (distance) C4'-P energy: -29.148
bonds (distance) P-C4' energy: -27.248
flat angles C4'-P-C4' energy: -33.380
flat angles P-C4'-P energy: -30.063
tors. eta vs tors. theta energy: -40.933
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: 7, replica: 10
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -474.677164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.677164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.931509 (E_RNA)
where:
Base-Base interactions energy: -316.625
where: short stacking energy: -118.134
Base-Backbone interact. energy: -0.308
local terms energy: -157.998370
where:
bonds (distance) C4'-P energy: -31.697
bonds (distance) P-C4' energy: -29.152
flat angles C4'-P-C4' energy: -35.122
flat angles P-C4'-P energy: -24.924
tors. eta vs tors. theta energy: -37.104
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: 4
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -484.867020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.867020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.396021 (E_RNA)
where:
Base-Base interactions energy: -330.382
where: short stacking energy: -133.715
Base-Backbone interact. energy: 0.010
local terms energy: -155.023747
where:
bonds (distance) C4'-P energy: -31.254
bonds (distance) P-C4' energy: -32.845
flat angles C4'-P-C4' energy: -29.802
flat angles P-C4'-P energy: -19.640
tors. eta vs tors. theta energy: -41.483
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -461.618608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.618608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.845042 (E_RNA)
where:
Base-Base interactions energy: -318.939
where: short stacking energy: -130.619
Base-Backbone interact. energy: -0.071
local terms energy: -142.834430
where:
bonds (distance) C4'-P energy: -29.974
bonds (distance) P-C4' energy: -21.974
flat angles C4'-P-C4' energy: -28.629
flat angles P-C4'-P energy: -18.675
tors. eta vs tors. theta energy: -43.582
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: 5
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -436.589278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.589278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.891465 (E_RNA)
where:
Base-Base interactions energy: -296.792
where: short stacking energy: -113.367
Base-Backbone interact. energy: -0.245
local terms energy: -140.854647
where:
bonds (distance) C4'-P energy: -25.716
bonds (distance) P-C4' energy: -29.575
flat angles C4'-P-C4' energy: -35.116
flat angles P-C4'-P energy: -17.581
tors. eta vs tors. theta energy: -32.866
Dist. restrs. and SS energy: 1.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -564.720211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.720211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.073998 (E_RNA)
where:
Base-Base interactions energy: -386.404
where: short stacking energy: -167.930
Base-Backbone interact. energy: -0.268
local terms energy: -178.402080
where:
bonds (distance) C4'-P energy: -32.703
bonds (distance) P-C4' energy: -32.023
flat angles C4'-P-C4' energy: -40.725
flat angles P-C4'-P energy: -25.238
tors. eta vs tors. theta energy: -47.713
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -539.814989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.814989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.600779 (E_RNA)
where:
Base-Base interactions energy: -363.974
where: short stacking energy: -151.698
Base-Backbone interact. energy: -0.641
local terms energy: -175.985438
where:
bonds (distance) C4'-P energy: -39.224
bonds (distance) P-C4' energy: -32.636
flat angles C4'-P-C4' energy: -35.039
flat angles P-C4'-P energy: -23.379
tors. eta vs tors. theta energy: -45.707
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -537.553742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.553742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.355220 (E_RNA)
where:
Base-Base interactions energy: -379.744
where: short stacking energy: -161.110
Base-Backbone interact. energy: -0.724
local terms energy: -157.886640
where:
bonds (distance) C4'-P energy: -31.532
bonds (distance) P-C4' energy: -33.085
flat angles C4'-P-C4' energy: -38.102
flat angles P-C4'-P energy: -16.342
tors. eta vs tors. theta energy: -38.825
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: 9
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -523.375864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.375864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.684721 (E_RNA)
where:
Base-Base interactions energy: -353.866
where: short stacking energy: -152.714
Base-Backbone interact. energy: -0.909
local terms energy: -169.909838
where:
bonds (distance) C4'-P energy: -30.485
bonds (distance) P-C4' energy: -31.063
flat angles C4'-P-C4' energy: -30.766
flat angles P-C4'-P energy: -27.365
tors. eta vs tors. theta energy: -50.231
Dist. restrs. and SS energy: 1.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -500.785659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.785659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.436484 (E_RNA)
where:
Base-Base interactions energy: -351.964
where: short stacking energy: -142.664
Base-Backbone interact. energy: -0.138
local terms energy: -149.334138
where:
bonds (distance) C4'-P energy: -24.673
bonds (distance) P-C4' energy: -26.977
flat angles C4'-P-C4' energy: -32.137
flat angles P-C4'-P energy: -26.207
tors. eta vs tors. theta energy: -39.340
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -508.046057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.046057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.841602 (E_RNA)
where:
Base-Base interactions energy: -361.283
where: short stacking energy: -147.976
Base-Backbone interact. energy: -0.501
local terms energy: -147.057233
where:
bonds (distance) C4'-P energy: -27.927
bonds (distance) P-C4' energy: -26.551
flat angles C4'-P-C4' energy: -31.321
flat angles P-C4'-P energy: -20.541
tors. eta vs tors. theta energy: -40.717
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: 7, replica: 10
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -455.484638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.484638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.766038 (E_RNA)
where:
Base-Base interactions energy: -317.088
where: short stacking energy: -128.676
Base-Backbone interact. energy: -0.303
local terms energy: -139.374543
where:
bonds (distance) C4'-P energy: -24.924
bonds (distance) P-C4' energy: -25.499
flat angles C4'-P-C4' energy: -30.016
flat angles P-C4'-P energy: -24.589
tors. eta vs tors. theta energy: -34.346
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -481.352207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.352207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.249808 (E_RNA)
where:
Base-Base interactions energy: -324.490
where: short stacking energy: -130.553
Base-Backbone interact. energy: 0.733
local terms energy: -158.492868
where:
bonds (distance) C4'-P energy: -32.521
bonds (distance) P-C4' energy: -34.278
flat angles C4'-P-C4' energy: -35.332
flat angles P-C4'-P energy: -19.117
tors. eta vs tors. theta energy: -37.245
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: 9, replica: 3
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -456.914252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.914252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.313053 (E_RNA)
where:
Base-Base interactions energy: -320.234
where: short stacking energy: -129.825
Base-Backbone interact. energy: -0.345
local terms energy: -136.733817
where:
bonds (distance) C4'-P energy: -29.693
bonds (distance) P-C4' energy: -29.595
flat angles C4'-P-C4' energy: -32.411
flat angles P-C4'-P energy: -15.844
tors. eta vs tors. theta energy: -29.190
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: 5
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -453.631648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.631648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.689742 (E_RNA)
where:
Base-Base interactions energy: -316.571
where: short stacking energy: -125.294
Base-Backbone interact. energy: -0.149
local terms energy: -137.969396
where:
bonds (distance) C4'-P energy: -27.198
bonds (distance) P-C4' energy: -22.020
flat angles C4'-P-C4' energy: -28.727
flat angles P-C4'-P energy: -18.823
tors. eta vs tors. theta energy: -41.202
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -548.830717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.830717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.270813 (E_RNA)
where:
Base-Base interactions energy: -380.776
where: short stacking energy: -160.811
Base-Backbone interact. energy: -0.197
local terms energy: -168.297335
where:
bonds (distance) C4'-P energy: -31.262
bonds (distance) P-C4' energy: -27.608
flat angles C4'-P-C4' energy: -38.062
flat angles P-C4'-P energy: -23.385
tors. eta vs tors. theta energy: -47.980
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: 6
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -530.285249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.285249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.091166 (E_RNA)
where:
Base-Base interactions energy: -362.278
where: short stacking energy: -167.887
Base-Backbone interact. energy: 0.960
local terms energy: -169.772504
where:
bonds (distance) C4'-P energy: -36.450
bonds (distance) P-C4' energy: -33.687
flat angles C4'-P-C4' energy: -32.333
flat angles P-C4'-P energy: -19.041
tors. eta vs tors. theta energy: -48.262
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: 9
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -537.476292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.476292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.725961 (E_RNA)
where:
Base-Base interactions energy: -377.424
where: short stacking energy: -155.404
Base-Backbone interact. energy: -0.141
local terms energy: -160.161810
where:
bonds (distance) C4'-P energy: -29.139
bonds (distance) P-C4' energy: -33.633
flat angles C4'-P-C4' energy: -31.108
flat angles P-C4'-P energy: -18.970
tors. eta vs tors. theta energy: -47.312
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: 7
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -528.704550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.704550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.167974 (E_RNA)
where:
Base-Base interactions energy: -369.308
where: short stacking energy: -148.206
Base-Backbone interact. energy: -0.636
local terms energy: -159.224564
where:
bonds (distance) C4'-P energy: -26.430
bonds (distance) P-C4' energy: -27.556
flat angles C4'-P-C4' energy: -36.649
flat angles P-C4'-P energy: -23.805
tors. eta vs tors. theta energy: -44.783
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: 2
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -506.381951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.381951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.891537 (E_RNA)
where:
Base-Base interactions energy: -332.712
where: short stacking energy: -135.893
Base-Backbone interact. energy: -0.403
local terms energy: -173.776362
where:
bonds (distance) C4'-P energy: -31.762
bonds (distance) P-C4' energy: -37.245
flat angles C4'-P-C4' energy: -39.527
flat angles P-C4'-P energy: -23.077
tors. eta vs tors. theta energy: -42.166
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: 6, replica: 8
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -488.539009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.539009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.919617 (E_RNA)
where:
Base-Base interactions energy: -330.108
where: short stacking energy: -134.416
Base-Backbone interact. energy: 2.452
local terms energy: -161.263782
where:
bonds (distance) C4'-P energy: -35.161
bonds (distance) P-C4' energy: -28.446
flat angles C4'-P-C4' energy: -37.466
flat angles P-C4'-P energy: -25.020
tors. eta vs tors. theta energy: -35.171
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -501.165722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.165722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.330152 (E_RNA)
where:
Base-Base interactions energy: -360.170
where: short stacking energy: -144.649
Base-Backbone interact. energy: 0.065
local terms energy: -141.225414
where:
bonds (distance) C4'-P energy: -23.927
bonds (distance) P-C4' energy: -33.709
flat angles C4'-P-C4' energy: -29.814
flat angles P-C4'-P energy: -13.823
tors. eta vs tors. theta energy: -39.953
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: 10
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -450.984361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.984361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.222267 (E_RNA)
where:
Base-Base interactions energy: -318.598
where: short stacking energy: -128.034
Base-Backbone interact. energy: 1.215
local terms energy: -134.839423
where:
bonds (distance) C4'-P energy: -22.603
bonds (distance) P-C4' energy: -26.833
flat angles C4'-P-C4' energy: -27.336
flat angles P-C4'-P energy: -19.840
tors. eta vs tors. theta energy: -38.227
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: 5
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -483.408958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.408958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.179726 (E_RNA)
where:
Base-Base interactions energy: -329.333
where: short stacking energy: -124.329
Base-Backbone interact. energy: -0.324
local terms energy: -154.523049
where:
bonds (distance) C4'-P energy: -29.709
bonds (distance) P-C4' energy: -29.225
flat angles C4'-P-C4' energy: -31.991
flat angles P-C4'-P energy: -21.651
tors. eta vs tors. theta energy: -41.946
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: 10, replica: 3
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -435.274563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.274563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.269578 (E_RNA)
where:
Base-Base interactions energy: -305.484
where: short stacking energy: -123.256
Base-Backbone interact. energy: -0.199
local terms energy: -130.586870
where:
bonds (distance) C4'-P energy: -18.934
bonds (distance) P-C4' energy: -27.954
flat angles C4'-P-C4' energy: -31.452
flat angles P-C4'-P energy: -17.849
tors. eta vs tors. theta energy: -34.398
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -557.127967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.127967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.551550 (E_RNA)
where:
Base-Base interactions energy: -390.929
where: short stacking energy: -163.341
Base-Backbone interact. energy: -0.170
local terms energy: -166.451756
where:
bonds (distance) C4'-P energy: -32.219
bonds (distance) P-C4' energy: -30.616
flat angles C4'-P-C4' energy: -32.777
flat angles P-C4'-P energy: -24.752
tors. eta vs tors. theta energy: -46.088
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -523.257683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.257683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.505512 (E_RNA)
where:
Base-Base interactions energy: -351.356
where: short stacking energy: -155.023
Base-Backbone interact. energy: -0.533
local terms energy: -171.616591
where:
bonds (distance) C4'-P energy: -29.560
bonds (distance) P-C4' energy: -31.463
flat angles C4'-P-C4' energy: -36.623
flat angles P-C4'-P energy: -27.868
tors. eta vs tors. theta energy: -46.102
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: 9
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -518.659978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.659978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.361990 (E_RNA)
where:
Base-Base interactions energy: -351.207
where: short stacking energy: -150.823
Base-Backbone interact. energy: -0.131
local terms energy: -168.024510
where:
bonds (distance) C4'-P energy: -30.615
bonds (distance) P-C4' energy: -31.939
flat angles C4'-P-C4' energy: -33.849
flat angles P-C4'-P energy: -25.550
tors. eta vs tors. theta energy: -46.071
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: 4, replica: 2
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -523.463123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.463123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.296962 (E_RNA)
where:
Base-Base interactions energy: -361.985
where: short stacking energy: -143.483
Base-Backbone interact. energy: -0.483
local terms energy: -161.828784
where:
bonds (distance) C4'-P energy: -23.159
bonds (distance) P-C4' energy: -30.594
flat angles C4'-P-C4' energy: -35.996
flat angles P-C4'-P energy: -27.745
tors. eta vs tors. theta energy: -44.335
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: 5, replica: 7
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -509.968274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.968274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.028035 (E_RNA)
where:
Base-Base interactions energy: -352.357
where: short stacking energy: -147.537
Base-Backbone interact. energy: -0.713
local terms energy: -157.957774
where:
bonds (distance) C4'-P energy: -33.277
bonds (distance) P-C4' energy: -31.503
flat angles C4'-P-C4' energy: -30.085
flat angles P-C4'-P energy: -19.197
tors. eta vs tors. theta energy: -43.896
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: 6, replica: 4
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -495.899891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.899891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.082328 (E_RNA)
where:
Base-Base interactions energy: -336.624
where: short stacking energy: -125.871
Base-Backbone interact. energy: -0.492
local terms energy: -158.965651
where:
bonds (distance) C4'-P energy: -34.195
bonds (distance) P-C4' energy: -34.719
flat angles C4'-P-C4' energy: -34.312
flat angles P-C4'-P energy: -15.817
tors. eta vs tors. theta energy: -39.922
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: 7, replica: 8
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -470.824414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.824414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.990269 (E_RNA)
where:
Base-Base interactions energy: -312.076
where: short stacking energy: -130.048
Base-Backbone interact. energy: -0.581
local terms energy: -158.333435
where:
bonds (distance) C4'-P energy: -33.339
bonds (distance) P-C4' energy: -30.481
flat angles C4'-P-C4' energy: -34.400
flat angles P-C4'-P energy: -20.548
tors. eta vs tors. theta energy: -39.566
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: 8, replica: 5
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -488.790137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.790137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.235907 (E_RNA)
where:
Base-Base interactions energy: -347.424
where: short stacking energy: -136.472
Base-Backbone interact. energy: -0.172
local terms energy: -141.639385
where:
bonds (distance) C4'-P energy: -21.978
bonds (distance) P-C4' energy: -38.640
flat angles C4'-P-C4' energy: -20.175
flat angles P-C4'-P energy: -18.478
tors. eta vs tors. theta energy: -42.368
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -456.550351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.550351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.647253 (E_RNA)
where:
Base-Base interactions energy: -325.804
where: short stacking energy: -141.043
Base-Backbone interact. energy: -0.615
local terms energy: -131.228780
where:
bonds (distance) C4'-P energy: -21.962
bonds (distance) P-C4' energy: -20.812
flat angles C4'-P-C4' energy: -28.024
flat angles P-C4'-P energy: -20.860
tors. eta vs tors. theta energy: -39.570
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -434.655858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.655858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.268991 (E_RNA)
where:
Base-Base interactions energy: -300.429
where: short stacking energy: -121.209
Base-Backbone interact. energy: -0.521
local terms energy: -134.318830
where:
bonds (distance) C4'-P energy: -24.295
bonds (distance) P-C4' energy: -28.090
flat angles C4'-P-C4' energy: -25.785
flat angles P-C4'-P energy: -22.555
tors. eta vs tors. theta energy: -33.594
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -537.361088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.361088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.416989 (E_RNA)
where:
Base-Base interactions energy: -371.289
where: short stacking energy: -156.147
Base-Backbone interact. energy: -0.420
local terms energy: -166.708207
where:
bonds (distance) C4'-P energy: -22.970
bonds (distance) P-C4' energy: -35.312
flat angles C4'-P-C4' energy: -38.275
flat angles P-C4'-P energy: -22.670
tors. eta vs tors. theta energy: -47.481
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: 2, replica: 1
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -547.173772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.173772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.467380 (E_RNA)
where:
Base-Base interactions energy: -378.222
where: short stacking energy: -154.554
Base-Backbone interact. energy: -0.129
local terms energy: -169.116744
where:
bonds (distance) C4'-P energy: -34.143
bonds (distance) P-C4' energy: -34.766
flat angles C4'-P-C4' energy: -35.780
flat angles P-C4'-P energy: -21.276
tors. eta vs tors. theta energy: -43.152
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -528.443309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.443309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.969980 (E_RNA)
where:
Base-Base interactions energy: -356.421
where: short stacking energy: -154.624
Base-Backbone interact. energy: -0.012
local terms energy: -172.537106
where:
bonds (distance) C4'-P energy: -35.546
bonds (distance) P-C4' energy: -35.225
flat angles C4'-P-C4' energy: -32.097
flat angles P-C4'-P energy: -19.882
tors. eta vs tors. theta energy: -49.787
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: 4, replica: 9
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -513.583068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.583068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.995325 (E_RNA)
where:
Base-Base interactions energy: -351.802
where: short stacking energy: -146.202
Base-Backbone interact. energy: -0.637
local terms energy: -161.556415
where:
bonds (distance) C4'-P energy: -25.343
bonds (distance) P-C4' energy: -31.330
flat angles C4'-P-C4' energy: -36.060
flat angles P-C4'-P energy: -23.697
tors. eta vs tors. theta energy: -45.128
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: 7
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -515.281783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.281783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.867089 (E_RNA)
where:
Base-Base interactions energy: -347.974
where: short stacking energy: -141.307
Base-Backbone interact. energy: -0.593
local terms energy: -167.300059
where:
bonds (distance) C4'-P energy: -35.913
bonds (distance) P-C4' energy: -36.151
flat angles C4'-P-C4' energy: -30.200
flat angles P-C4'-P energy: -25.375
tors. eta vs tors. theta energy: -39.661
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: 6, replica: 4
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -500.748998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.748998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.378402 (E_RNA)
where:
Base-Base interactions energy: -343.525
where: short stacking energy: -135.972
Base-Backbone interact. energy: -0.468
local terms energy: -157.385380
where:
bonds (distance) C4'-P energy: -29.864
bonds (distance) P-C4' energy: -29.341
flat angles C4'-P-C4' energy: -33.884
flat angles P-C4'-P energy: -21.453
tors. eta vs tors. theta energy: -42.844
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -474.138558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.138558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.225535 (E_RNA)
where:
Base-Base interactions energy: -333.158
where: short stacking energy: -125.245
Base-Backbone interact. energy: -1.247
local terms energy: -139.821013
where:
bonds (distance) C4'-P energy: -34.594
bonds (distance) P-C4' energy: -23.035
flat angles C4'-P-C4' energy: -28.085
flat angles P-C4'-P energy: -18.028
tors. eta vs tors. theta energy: -36.079
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: 8
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -460.830433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.830433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.805662 (E_RNA)
where:
Base-Base interactions energy: -326.906
where: short stacking energy: -133.377
Base-Backbone interact. energy: -0.306
local terms energy: -134.593915
where:
bonds (distance) C4'-P energy: -18.995
bonds (distance) P-C4' energy: -26.375
flat angles C4'-P-C4' energy: -31.149
flat angles P-C4'-P energy: -22.838
tors. eta vs tors. theta energy: -35.236
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: 9, replica: 10
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -462.420143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.420143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.094927 (E_RNA)
where:
Base-Base interactions energy: -326.729
where: short stacking energy: -126.333
Base-Backbone interact. energy: -0.342
local terms energy: -136.023941
where:
bonds (distance) C4'-P energy: -34.617
bonds (distance) P-C4' energy: -30.505
flat angles C4'-P-C4' energy: -24.740
flat angles P-C4'-P energy: -16.841
tors. eta vs tors. theta energy: -29.321
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: 3
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -409.671914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.671914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.271076 (E_RNA)
where:
Base-Base interactions energy: -288.475
where: short stacking energy: -108.519
Base-Backbone interact. energy: -0.532
local terms energy: -121.264207
where:
bonds (distance) C4'-P energy: -19.738
bonds (distance) P-C4' energy: -21.467
flat angles C4'-P-C4' energy: -24.835
flat angles P-C4'-P energy: -21.388
tors. eta vs tors. theta energy: -33.836
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: 29
Temperature: 0.900000
Total energy: -553.040615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.040615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.126113 (E_RNA)
where:
Base-Base interactions energy: -373.826
where: short stacking energy: -168.008
Base-Backbone interact. energy: -0.601
local terms energy: -179.698847
where:
bonds (distance) C4'-P energy: -37.033
bonds (distance) P-C4' energy: -34.947
flat angles C4'-P-C4' energy: -34.313
flat angles P-C4'-P energy: -22.458
tors. eta vs tors. theta energy: -50.947
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: 1
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -547.986940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.986940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.563449 (E_RNA)
where:
Base-Base interactions energy: -373.220
where: short stacking energy: -162.589
Base-Backbone interact. energy: -0.421
local terms energy: -174.923102
where:
bonds (distance) C4'-P energy: -32.040
bonds (distance) P-C4' energy: -33.588
flat angles C4'-P-C4' energy: -41.221
flat angles P-C4'-P energy: -25.657
tors. eta vs tors. theta energy: -42.417
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: 2
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -526.826790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.826790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.659078 (E_RNA)
where:
Base-Base interactions energy: -351.363
where: short stacking energy: -161.041
Base-Backbone interact. energy: -0.225
local terms energy: -176.071267
where:
bonds (distance) C4'-P energy: -32.340
bonds (distance) P-C4' energy: -36.642
flat angles C4'-P-C4' energy: -34.801
flat angles P-C4'-P energy: -26.203
tors. eta vs tors. theta energy: -46.086
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -515.204272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.204272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.014352 (E_RNA)
where:
Base-Base interactions energy: -349.634
where: short stacking energy: -145.792
Base-Backbone interact. energy: 0.635
local terms energy: -167.014872
where:
bonds (distance) C4'-P energy: -29.543
bonds (distance) P-C4' energy: -33.751
flat angles C4'-P-C4' energy: -34.104
flat angles P-C4'-P energy: -27.035
tors. eta vs tors. theta energy: -42.582
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: 9
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -499.121350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.121350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.729659 (E_RNA)
where:
Base-Base interactions energy: -330.596
where: short stacking energy: -134.329
Base-Backbone interact. energy: -1.070
local terms energy: -168.063757
where:
bonds (distance) C4'-P energy: -34.776
bonds (distance) P-C4' energy: -36.898
flat angles C4'-P-C4' energy: -33.924
flat angles P-C4'-P energy: -21.159
tors. eta vs tors. theta energy: -41.306
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -502.768617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.768617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.049819 (E_RNA)
where:
Base-Base interactions energy: -352.095
where: short stacking energy: -151.448
Base-Backbone interact. energy: -0.476
local terms energy: -150.478892
where:
bonds (distance) C4'-P energy: -33.478
bonds (distance) P-C4' energy: -30.949
flat angles C4'-P-C4' energy: -26.273
flat angles P-C4'-P energy: -17.925
tors. eta vs tors. theta energy: -41.854
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: 4
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -474.186879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.186879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.181250 (E_RNA)
where:
Base-Base interactions energy: -332.829
where: short stacking energy: -130.349
Base-Backbone interact. energy: -0.567
local terms energy: -141.785970
where:
bonds (distance) C4'-P energy: -25.069
bonds (distance) P-C4' energy: -15.560
flat angles C4'-P-C4' energy: -35.274
flat angles P-C4'-P energy: -24.403
tors. eta vs tors. theta energy: -41.480
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -473.915382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.915382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.768396 (E_RNA)
where:
Base-Base interactions energy: -320.487
where: short stacking energy: -123.501
Base-Backbone interact. energy: -0.275
local terms energy: -154.006944
where:
bonds (distance) C4'-P energy: -24.751
bonds (distance) P-C4' energy: -31.060
flat angles C4'-P-C4' energy: -35.297
flat angles P-C4'-P energy: -26.652
tors. eta vs tors. theta energy: -36.247
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -450.213881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.213881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.468552 (E_RNA)
where:
Base-Base interactions energy: -314.787
where: short stacking energy: -121.049
Base-Backbone interact. energy: -1.196
local terms energy: -134.485550
where:
bonds (distance) C4'-P energy: -19.066
bonds (distance) P-C4' energy: -28.302
flat angles C4'-P-C4' energy: -30.965
flat angles P-C4'-P energy: -21.618
tors. eta vs tors. theta energy: -34.533
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -457.391483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.391483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.005832 (E_RNA)
where:
Base-Base interactions energy: -317.145
where: short stacking energy: -128.029
Base-Backbone interact. energy: -0.181
local terms energy: -140.680024
where:
bonds (distance) C4'-P energy: -23.152
bonds (distance) P-C4' energy: -32.163
flat angles C4'-P-C4' energy: -32.861
flat angles P-C4'-P energy: -12.531
tors. eta vs tors. theta energy: -39.972
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: 1, replica: 1
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -551.988429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.988429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.632285 (E_RNA)
where:
Base-Base interactions energy: -386.744
where: short stacking energy: -162.692
Base-Backbone interact. energy: -0.432
local terms energy: -165.456904
where:
bonds (distance) C4'-P energy: -27.246
bonds (distance) P-C4' energy: -32.454
flat angles C4'-P-C4' energy: -37.464
flat angles P-C4'-P energy: -24.114
tors. eta vs tors. theta energy: -44.179
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -551.628656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.628656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.153159 (E_RNA)
where:
Base-Base interactions energy: -373.507
where: short stacking energy: -164.186
Base-Backbone interact. energy: -0.020
local terms energy: -178.626268
where:
bonds (distance) C4'-P energy: -33.901
bonds (distance) P-C4' energy: -37.514
flat angles C4'-P-C4' energy: -31.836
flat angles P-C4'-P energy: -26.203
tors. eta vs tors. theta energy: -49.171
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -536.032554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.032554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.578171 (E_RNA)
where:
Base-Base interactions energy: -372.046
where: short stacking energy: -156.947
Base-Backbone interact. energy: -0.101
local terms energy: -164.430768
where:
bonds (distance) C4'-P energy: -29.550
bonds (distance) P-C4' energy: -30.759
flat angles C4'-P-C4' energy: -32.952
flat angles P-C4'-P energy: -22.003
tors. eta vs tors. theta energy: -49.168
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: 4, replica: 7
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -511.437752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.437752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.999018 (E_RNA)
where:
Base-Base interactions energy: -359.323
where: short stacking energy: -138.760
Base-Backbone interact. energy: -0.123
local terms energy: -152.552900
where:
bonds (distance) C4'-P energy: -21.895
bonds (distance) P-C4' energy: -32.171
flat angles C4'-P-C4' energy: -33.679
flat angles P-C4'-P energy: -26.009
tors. eta vs tors. theta energy: -38.798
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: 5, replica: 9
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -499.653175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.653175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.261148 (E_RNA)
where:
Base-Base interactions energy: -340.534
where: short stacking energy: -139.170
Base-Backbone interact. energy: -0.395
local terms energy: -159.332091
where:
bonds (distance) C4'-P energy: -26.477
bonds (distance) P-C4' energy: -34.505
flat angles C4'-P-C4' energy: -36.855
flat angles P-C4'-P energy: -22.775
tors. eta vs tors. theta energy: -38.719
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -501.392302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.392302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.951619 (E_RNA)
where:
Base-Base interactions energy: -345.692
where: short stacking energy: -147.595
Base-Backbone interact. energy: -1.033
local terms energy: -155.226755
where:
bonds (distance) C4'-P energy: -27.572
bonds (distance) P-C4' energy: -34.853
flat angles C4'-P-C4' energy: -34.063
flat angles P-C4'-P energy: -19.731
tors. eta vs tors. theta energy: -39.007
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -465.252825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.252825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.048874 (E_RNA)
where:
Base-Base interactions energy: -313.641
where: short stacking energy: -131.856
Base-Backbone interact. energy: -0.255
local terms energy: -152.153054
where:
bonds (distance) C4'-P energy: -32.349
bonds (distance) P-C4' energy: -28.517
flat angles C4'-P-C4' energy: -30.577
flat angles P-C4'-P energy: -20.251
tors. eta vs tors. theta energy: -40.460
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: 4
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -464.709009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.709009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.630025 (E_RNA)
where:
Base-Base interactions energy: -317.964
where: short stacking energy: -133.790
Base-Backbone interact. energy: -0.101
local terms energy: -148.565343
where:
bonds (distance) C4'-P energy: -18.297
bonds (distance) P-C4' energy: -31.963
flat angles C4'-P-C4' energy: -35.742
flat angles P-C4'-P energy: -23.322
tors. eta vs tors. theta energy: -39.242
Dist. restrs. and SS energy: 1.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -449.105913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.105913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.542591 (E_RNA)
where:
Base-Base interactions energy: -314.058
where: short stacking energy: -123.398
Base-Backbone interact. energy: -0.262
local terms energy: -135.222269
where:
bonds (distance) C4'-P energy: -25.909
bonds (distance) P-C4' energy: -31.426
flat angles C4'-P-C4' energy: -23.848
flat angles P-C4'-P energy: -12.542
tors. eta vs tors. theta energy: -41.497
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -427.719136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.719136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.786031 (E_RNA)
where:
Base-Base interactions energy: -294.783
where: short stacking energy: -124.032
Base-Backbone interact. energy: -0.410
local terms energy: -133.592765
where:
bonds (distance) C4'-P energy: -28.692
bonds (distance) P-C4' energy: -22.628
flat angles C4'-P-C4' energy: -30.223
flat angles P-C4'-P energy: -13.312
tors. eta vs tors. theta energy: -38.736
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: 1, replica: 1
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -549.762909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.762909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.503192 (E_RNA)
where:
Base-Base interactions energy: -385.848
where: short stacking energy: -152.571
Base-Backbone interact. energy: -0.241
local terms energy: -164.413661
where:
bonds (distance) C4'-P energy: -30.782
bonds (distance) P-C4' energy: -34.835
flat angles C4'-P-C4' energy: -36.953
flat angles P-C4'-P energy: -21.384
tors. eta vs tors. theta energy: -40.460
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -534.827030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.827030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.698240 (E_RNA)
where:
Base-Base interactions energy: -362.352
where: short stacking energy: -163.035
Base-Backbone interact. energy: 0.376
local terms energy: -173.722690
where:
bonds (distance) C4'-P energy: -33.665
bonds (distance) P-C4' energy: -30.099
flat angles C4'-P-C4' energy: -34.462
flat angles P-C4'-P energy: -27.042
tors. eta vs tors. theta energy: -48.454
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: 3, replica: 2
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -527.074393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.074393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.497390 (E_RNA)
where:
Base-Base interactions energy: -356.257
where: short stacking energy: -156.289
Base-Backbone interact. energy: -0.244
local terms energy: -170.996495
where:
bonds (distance) C4'-P energy: -31.135
bonds (distance) P-C4' energy: -35.042
flat angles C4'-P-C4' energy: -31.056
flat angles P-C4'-P energy: -26.279
tors. eta vs tors. theta energy: -47.485
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -509.295998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.295998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.706441 (E_RNA)
where:
Base-Base interactions energy: -345.823
where: short stacking energy: -134.603
Base-Backbone interact. energy: -0.160
local terms energy: -163.723753
where:
bonds (distance) C4'-P energy: -28.445
bonds (distance) P-C4' energy: -36.139
flat angles C4'-P-C4' energy: -34.014
flat angles P-C4'-P energy: -25.378
tors. eta vs tors. theta energy: -39.748
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -498.438218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.438218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.375376 (E_RNA)
where:
Base-Base interactions energy: -339.872
where: short stacking energy: -135.319
Base-Backbone interact. energy: -0.464
local terms energy: -159.038720
where:
bonds (distance) C4'-P energy: -31.801
bonds (distance) P-C4' energy: -28.015
flat angles C4'-P-C4' energy: -35.147
flat angles P-C4'-P energy: -24.620
tors. eta vs tors. theta energy: -39.456
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: 6, replica: 5
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -492.274518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.274518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.917574 (E_RNA)
where:
Base-Base interactions energy: -338.134
where: short stacking energy: -137.440
Base-Backbone interact. energy: -1.604
local terms energy: -153.178670
where:
bonds (distance) C4'-P energy: -25.685
bonds (distance) P-C4' energy: -29.260
flat angles C4'-P-C4' energy: -32.026
flat angles P-C4'-P energy: -26.630
tors. eta vs tors. theta energy: -39.576
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -475.169433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.169433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.702701 (E_RNA)
where:
Base-Base interactions energy: -330.404
where: short stacking energy: -130.228
Base-Backbone interact. energy: -0.251
local terms energy: -145.047079
where:
bonds (distance) C4'-P energy: -29.758
bonds (distance) P-C4' energy: -25.424
flat angles C4'-P-C4' energy: -26.489
flat angles P-C4'-P energy: -19.659
tors. eta vs tors. theta energy: -43.717
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: 3
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -462.978944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.978944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.109320 (E_RNA)
where:
Base-Base interactions energy: -311.797
where: short stacking energy: -125.934
Base-Backbone interact. energy: -0.329
local terms energy: -151.983277
where:
bonds (distance) C4'-P energy: -26.454
bonds (distance) P-C4' energy: -32.425
flat angles C4'-P-C4' energy: -31.018
flat angles P-C4'-P energy: -24.732
tors. eta vs tors. theta energy: -37.354
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -439.160678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.160678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.923809 (E_RNA)
where:
Base-Base interactions energy: -303.495
where: short stacking energy: -110.636
Base-Backbone interact. energy: -0.246
local terms energy: -136.183303
where:
bonds (distance) C4'-P energy: -28.456
bonds (distance) P-C4' energy: -26.529
flat angles C4'-P-C4' energy: -28.364
flat angles P-C4'-P energy: -23.351
tors. eta vs tors. theta energy: -29.483
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: 10, replica: 8
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -433.504218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.504218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.196838 (E_RNA)
where:
Base-Base interactions energy: -305.706
where: short stacking energy: -117.902
Base-Backbone interact. energy: -0.723
local terms energy: -127.768393
where:
bonds (distance) C4'-P energy: -31.651
bonds (distance) P-C4' energy: -27.569
flat angles C4'-P-C4' energy: -28.725
flat angles P-C4'-P energy: -13.311
tors. eta vs tors. theta energy: -26.512
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: 6
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -539.611916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.611916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.257926 (E_RNA)
where:
Base-Base interactions energy: -361.009
where: short stacking energy: -148.843
Base-Backbone interact. energy: -0.292
local terms energy: -178.957090
where:
bonds (distance) C4'-P energy: -35.113
bonds (distance) P-C4' energy: -30.116
flat angles C4'-P-C4' energy: -40.351
flat angles P-C4'-P energy: -26.253
tors. eta vs tors. theta energy: -47.124
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -525.872281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.872281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.920076 (E_RNA)
where:
Base-Base interactions energy: -361.332
where: short stacking energy: -137.519
Base-Backbone interact. energy: -1.633
local terms energy: -163.955269
where:
bonds (distance) C4'-P energy: -34.733
bonds (distance) P-C4' energy: -31.164
flat angles C4'-P-C4' energy: -31.472
flat angles P-C4'-P energy: -22.549
tors. eta vs tors. theta energy: -44.037
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -536.682418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.682418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.180152 (E_RNA)
where:
Base-Base interactions energy: -355.639
where: short stacking energy: -151.288
Base-Backbone interact. energy: -0.696
local terms energy: -180.845245
where:
bonds (distance) C4'-P energy: -33.153
bonds (distance) P-C4' energy: -30.768
flat angles C4'-P-C4' energy: -43.784
flat angles P-C4'-P energy: -23.405
tors. eta vs tors. theta energy: -49.734
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -518.510892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.510892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.065686 (E_RNA)
where:
Base-Base interactions energy: -345.591
where: short stacking energy: -153.182
Base-Backbone interact. energy: -1.024
local terms energy: -172.451439
where:
bonds (distance) C4'-P energy: -34.340
bonds (distance) P-C4' energy: -36.578
flat angles C4'-P-C4' energy: -36.791
flat angles P-C4'-P energy: -15.100
tors. eta vs tors. theta energy: -49.643
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -509.834182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.834182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.516282 (E_RNA)
where:
Base-Base interactions energy: -362.659
where: short stacking energy: -143.404
Base-Backbone interact. energy: -0.296
local terms energy: -147.561065
where:
bonds (distance) C4'-P energy: -23.597
bonds (distance) P-C4' energy: -23.447
flat angles C4'-P-C4' energy: -33.922
flat angles P-C4'-P energy: -20.966
tors. eta vs tors. theta energy: -45.629
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -477.797365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.797365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.357484 (E_RNA)
where:
Base-Base interactions energy: -335.772
where: short stacking energy: -126.267
Base-Backbone interact. energy: -0.558
local terms energy: -142.027574
where:
bonds (distance) C4'-P energy: -24.293
bonds (distance) P-C4' energy: -31.003
flat angles C4'-P-C4' energy: -35.478
flat angles P-C4'-P energy: -13.653
tors. eta vs tors. theta energy: -37.602
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -484.116834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.116834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.786531 (E_RNA)
where:
Base-Base interactions energy: -333.481
where: short stacking energy: -118.996
Base-Backbone interact. energy: -1.915
local terms energy: -149.390725
where:
bonds (distance) C4'-P energy: -28.262
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -31.686
flat angles P-C4'-P energy: -18.607
tors. eta vs tors. theta energy: -42.828
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -467.689485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.689485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.238925 (E_RNA)
where:
Base-Base interactions energy: -320.079
where: short stacking energy: -128.454
Base-Backbone interact. energy: -1.272
local terms energy: -146.888585
where:
bonds (distance) C4'-P energy: -22.429
bonds (distance) P-C4' energy: -32.678
flat angles C4'-P-C4' energy: -30.548
flat angles P-C4'-P energy: -24.355
tors. eta vs tors. theta energy: -36.880
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -410.755194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.755194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.327986 (E_RNA)
where:
Base-Base interactions energy: -286.074
where: short stacking energy: -111.907
Base-Backbone interact. energy: -0.645
local terms energy: -125.608221
where:
bonds (distance) C4'-P energy: -26.643
bonds (distance) P-C4' energy: -29.902
flat angles C4'-P-C4' energy: -27.933
flat angles P-C4'-P energy: -9.911
tors. eta vs tors. theta energy: -31.219
Dist. restrs. and SS energy: 1.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -427.112799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.112799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.866030 (E_RNA)
where:
Base-Base interactions energy: -297.070
where: short stacking energy: -115.506
Base-Backbone interact. energy: 0.817
local terms energy: -134.613499
where:
bonds (distance) C4'-P energy: -31.062
bonds (distance) P-C4' energy: -29.068
flat angles C4'-P-C4' energy: -28.198
flat angles P-C4'-P energy: -16.968
tors. eta vs tors. theta energy: -29.317
Dist. restrs. and SS energy: 3.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -539.518273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.518273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.421432 (E_RNA)
where:
Base-Base interactions energy: -359.076
where: short stacking energy: -154.607
Base-Backbone interact. energy: 0.339
local terms energy: -181.684238
where:
bonds (distance) C4'-P energy: -30.241
bonds (distance) P-C4' energy: -37.171
flat angles C4'-P-C4' energy: -36.898
flat angles P-C4'-P energy: -27.513
tors. eta vs tors. theta energy: -49.860
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -546.555190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.555190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.023952 (E_RNA)
where:
Base-Base interactions energy: -374.484
where: short stacking energy: -164.812
Base-Backbone interact. energy: -0.197
local terms energy: -172.343798
where:
bonds (distance) C4'-P energy: -27.917
bonds (distance) P-C4' energy: -30.761
flat angles C4'-P-C4' energy: -39.106
flat angles P-C4'-P energy: -24.395
tors. eta vs tors. theta energy: -50.166
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -539.185702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.185702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.081814 (E_RNA)
where:
Base-Base interactions energy: -364.195
where: short stacking energy: -154.512
Base-Backbone interact. energy: -0.370
local terms energy: -175.516710
where:
bonds (distance) C4'-P energy: -36.840
bonds (distance) P-C4' energy: -34.519
flat angles C4'-P-C4' energy: -33.396
flat angles P-C4'-P energy: -26.050
tors. eta vs tors. theta energy: -44.712
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: 4, replica: 2
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -531.696175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.696175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.287705 (E_RNA)
where:
Base-Base interactions energy: -363.474
where: short stacking energy: -153.582
Base-Backbone interact. energy: -0.571
local terms energy: -168.242934
where:
bonds (distance) C4'-P energy: -34.877
bonds (distance) P-C4' energy: -29.756
flat angles C4'-P-C4' energy: -35.061
flat angles P-C4'-P energy: -19.482
tors. eta vs tors. theta energy: -49.068
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -504.547671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.547671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.730369 (E_RNA)
where:
Base-Base interactions energy: -354.813
where: short stacking energy: -137.274
Base-Backbone interact. energy: 0.370
local terms energy: -150.287038
where:
bonds (distance) C4'-P energy: -32.910
bonds (distance) P-C4' energy: -24.679
flat angles C4'-P-C4' energy: -33.536
flat angles P-C4'-P energy: -19.010
tors. eta vs tors. theta energy: -40.152
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: 3
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -475.943926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.943926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.239667 (E_RNA)
where:
Base-Base interactions energy: -316.494
where: short stacking energy: -136.207
Base-Backbone interact. energy: -0.705
local terms energy: -159.040471
where:
bonds (distance) C4'-P energy: -25.145
bonds (distance) P-C4' energy: -34.161
flat angles C4'-P-C4' energy: -34.727
flat angles P-C4'-P energy: -27.021
tors. eta vs tors. theta energy: -37.986
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -474.537899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.537899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.158680 (E_RNA)
where:
Base-Base interactions energy: -326.495
where: short stacking energy: -130.770
Base-Backbone interact. energy: -1.058
local terms energy: -147.606380
where:
bonds (distance) C4'-P energy: -29.651
bonds (distance) P-C4' energy: -26.034
flat angles C4'-P-C4' energy: -33.662
flat angles P-C4'-P energy: -21.374
tors. eta vs tors. theta energy: -36.885
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: 8, replica: 10
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -461.233013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.233013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.830003 (E_RNA)
where:
Base-Base interactions energy: -324.094
where: short stacking energy: -136.220
Base-Backbone interact. energy: -0.163
local terms energy: -137.572560
where:
bonds (distance) C4'-P energy: -22.829
bonds (distance) P-C4' energy: -26.717
flat angles C4'-P-C4' energy: -28.075
flat angles P-C4'-P energy: -22.133
tors. eta vs tors. theta energy: -37.819
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -408.524408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.524408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.546584 (E_RNA)
where:
Base-Base interactions energy: -289.588
where: short stacking energy: -104.589
Base-Backbone interact. energy: 0.470
local terms energy: -121.428712
where:
bonds (distance) C4'-P energy: -26.336
bonds (distance) P-C4' energy: -27.897
flat angles C4'-P-C4' energy: -29.788
flat angles P-C4'-P energy: -14.865
tors. eta vs tors. theta energy: -22.544
Dist. restrs. and SS energy: 2.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -423.682900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.682900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.300310 (E_RNA)
where:
Base-Base interactions energy: -298.718
where: short stacking energy: -110.455
Base-Backbone interact. energy: -0.081
local terms energy: -125.500763
where:
bonds (distance) C4'-P energy: -25.930
bonds (distance) P-C4' energy: -18.879
flat angles C4'-P-C4' energy: -32.223
flat angles P-C4'-P energy: -17.482
tors. eta vs tors. theta energy: -30.987
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -560.391239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.391239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.875153 (E_RNA)
where:
Base-Base interactions energy: -382.210
where: short stacking energy: -157.295
Base-Backbone interact. energy: -0.258
local terms energy: -178.406777
where:
bonds (distance) C4'-P energy: -30.896
bonds (distance) P-C4' energy: -38.674
flat angles C4'-P-C4' energy: -40.103
flat angles P-C4'-P energy: -20.783
tors. eta vs tors. theta energy: -47.950
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -528.171597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.171597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.476981 (E_RNA)
where:
Base-Base interactions energy: -355.189
where: short stacking energy: -152.994
Base-Backbone interact. energy: -0.085
local terms energy: -173.203906
where:
bonds (distance) C4'-P energy: -35.126
bonds (distance) P-C4' energy: -31.560
flat angles C4'-P-C4' energy: -34.179
flat angles P-C4'-P energy: -21.833
tors. eta vs tors. theta energy: -50.506
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: 2
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -548.700537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.700537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.207238 (E_RNA)
where:
Base-Base interactions energy: -376.679
where: short stacking energy: -145.635
Base-Backbone interact. energy: -0.295
local terms energy: -172.232383
where:
bonds (distance) C4'-P energy: -31.888
bonds (distance) P-C4' energy: -35.978
flat angles C4'-P-C4' energy: -34.888
flat angles P-C4'-P energy: -22.863
tors. eta vs tors. theta energy: -46.615
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -506.297010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.297010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.624788 (E_RNA)
where:
Base-Base interactions energy: -359.213
where: short stacking energy: -143.031
Base-Backbone interact. energy: -0.388
local terms energy: -147.023703
where:
bonds (distance) C4'-P energy: -29.467
bonds (distance) P-C4' energy: -28.493
flat angles C4'-P-C4' energy: -32.175
flat angles P-C4'-P energy: -14.338
tors. eta vs tors. theta energy: -42.551
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: 7
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -508.009933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.009933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.222989 (E_RNA)
where:
Base-Base interactions energy: -350.336
where: short stacking energy: -137.878
Base-Backbone interact. energy: 0.934
local terms energy: -159.821934
where:
bonds (distance) C4'-P energy: -32.962
bonds (distance) P-C4' energy: -33.788
flat angles C4'-P-C4' energy: -38.674
flat angles P-C4'-P energy: -14.899
tors. eta vs tors. theta energy: -39.500
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: 6, replica: 3
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -486.653880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.653880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.212273 (E_RNA)
where:
Base-Base interactions energy: -336.127
where: short stacking energy: -137.900
Base-Backbone interact. energy: -1.106
local terms energy: -149.979174
where:
bonds (distance) C4'-P energy: -23.611
bonds (distance) P-C4' energy: -34.816
flat angles C4'-P-C4' energy: -32.365
flat angles P-C4'-P energy: -20.361
tors. eta vs tors. theta energy: -38.826
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -464.729319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.729319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.085161 (E_RNA)
where:
Base-Base interactions energy: -318.597
where: short stacking energy: -121.176
Base-Backbone interact. energy: -0.548
local terms energy: -146.940392
where:
bonds (distance) C4'-P energy: -26.902
bonds (distance) P-C4' energy: -30.753
flat angles C4'-P-C4' energy: -29.035
flat angles P-C4'-P energy: -23.835
tors. eta vs tors. theta energy: -36.415
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: 5
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -463.092890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.092890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.645213 (E_RNA)
where:
Base-Base interactions energy: -334.824
where: short stacking energy: -124.038
Base-Backbone interact. energy: 0.333
local terms energy: -129.154016
where:
bonds (distance) C4'-P energy: -21.381
bonds (distance) P-C4' energy: -24.448
flat angles C4'-P-C4' energy: -27.871
flat angles P-C4'-P energy: -25.504
tors. eta vs tors. theta energy: -29.950
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: 4
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -460.081412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.081412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.820568 (E_RNA)
where:
Base-Base interactions energy: -314.061
where: short stacking energy: -134.443
Base-Backbone interact. energy: -0.173
local terms energy: -147.587005
where:
bonds (distance) C4'-P energy: -32.279
bonds (distance) P-C4' energy: -33.737
flat angles C4'-P-C4' energy: -24.489
flat angles P-C4'-P energy: -13.010
tors. eta vs tors. theta energy: -44.072
Dist. restrs. and SS energy: 1.739 (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: 34
Temperature: 1.350000
Total energy: -426.519705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.519705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.550740 (E_RNA)
where:
Base-Base interactions energy: -298.758
where: short stacking energy: -114.502
Base-Backbone interact. energy: 1.071
local terms energy: -129.864056
where:
bonds (distance) C4'-P energy: -18.619
bonds (distance) P-C4' energy: -34.387
flat angles C4'-P-C4' energy: -21.297
flat angles P-C4'-P energy: -22.786
tors. eta vs tors. theta energy: -32.775
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -540.551003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.551003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.219541 (E_RNA)
where:
Base-Base interactions energy: -370.411
where: short stacking energy: -155.107
Base-Backbone interact. energy: -0.150
local terms energy: -170.658460
where:
bonds (distance) C4'-P energy: -36.693
bonds (distance) P-C4' energy: -33.464
flat angles C4'-P-C4' energy: -32.435
flat angles P-C4'-P energy: -25.109
tors. eta vs tors. theta energy: -42.958
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -552.353825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.353825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.972514 (E_RNA)
where:
Base-Base interactions energy: -377.100
where: short stacking energy: -155.409
Base-Backbone interact. energy: -1.742
local terms energy: -174.130608
where:
bonds (distance) C4'-P energy: -29.399
bonds (distance) P-C4' energy: -33.632
flat angles C4'-P-C4' energy: -40.201
flat angles P-C4'-P energy: -23.830
tors. eta vs tors. theta energy: -47.068
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -526.326794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.326794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.006096 (E_RNA)
where:
Base-Base interactions energy: -349.018
where: short stacking energy: -148.988
Base-Backbone interact. energy: -0.128
local terms energy: -177.859931
where:
bonds (distance) C4'-P energy: -35.716
bonds (distance) P-C4' energy: -35.668
flat angles C4'-P-C4' energy: -35.578
flat angles P-C4'-P energy: -23.482
tors. eta vs tors. theta energy: -47.415
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: 1
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -498.179049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.179049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.135790 (E_RNA)
where:
Base-Base interactions energy: -343.048
where: short stacking energy: -132.515
Base-Backbone interact. energy: -0.929
local terms energy: -156.159679
where:
bonds (distance) C4'-P energy: -23.058
bonds (distance) P-C4' energy: -35.599
flat angles C4'-P-C4' energy: -35.434
flat angles P-C4'-P energy: -23.136
tors. eta vs tors. theta energy: -38.933
Dist. restrs. and SS energy: 1.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -508.887792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.887792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.322459 (E_RNA)
where:
Base-Base interactions energy: -350.626
where: short stacking energy: -141.838
Base-Backbone interact. energy: -0.381
local terms energy: -158.315538
where:
bonds (distance) C4'-P energy: -32.494
bonds (distance) P-C4' energy: -31.908
flat angles C4'-P-C4' energy: -36.176
flat angles P-C4'-P energy: -19.323
tors. eta vs tors. theta energy: -38.414
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -482.669508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.669508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.470975 (E_RNA)
where:
Base-Base interactions energy: -330.565
where: short stacking energy: -132.420
Base-Backbone interact. energy: -0.117
local terms energy: -152.789406
where:
bonds (distance) C4'-P energy: -32.909
bonds (distance) P-C4' energy: -28.465
flat angles C4'-P-C4' energy: -34.123
flat angles P-C4'-P energy: -19.278
tors. eta vs tors. theta energy: -38.013
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -470.747049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.747049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.557617 (E_RNA)
where:
Base-Base interactions energy: -331.767
where: short stacking energy: -133.256
Base-Backbone interact. energy: 0.220
local terms energy: -140.010882
where:
bonds (distance) C4'-P energy: -31.541
bonds (distance) P-C4' energy: -21.927
flat angles C4'-P-C4' energy: -28.859
flat angles P-C4'-P energy: -20.216
tors. eta vs tors. theta energy: -37.468
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -452.017963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.017963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.326464 (E_RNA)
where:
Base-Base interactions energy: -309.510
where: short stacking energy: -113.409
Base-Backbone interact. energy: -0.494
local terms energy: -142.321970
where:
bonds (distance) C4'-P energy: -29.048
bonds (distance) P-C4' energy: -33.369
flat angles C4'-P-C4' energy: -28.053
flat angles P-C4'-P energy: -15.143
tors. eta vs tors. theta energy: -36.709
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -458.782654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.782654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.121125 (E_RNA)
where:
Base-Base interactions energy: -324.674
where: short stacking energy: -121.057
Base-Backbone interact. energy: 0.078
local terms energy: -134.524882
where:
bonds (distance) C4'-P energy: -23.115
bonds (distance) P-C4' energy: -30.411
flat angles C4'-P-C4' energy: -35.371
flat angles P-C4'-P energy: -17.384
tors. eta vs tors. theta energy: -28.243
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: 10, replica: 8
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -443.797173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.797173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.645045 (E_RNA)
where:
Base-Base interactions energy: -302.691
where: short stacking energy: -116.267
Base-Backbone interact. energy: -0.193
local terms energy: -141.761253
where:
bonds (distance) C4'-P energy: -31.495
bonds (distance) P-C4' energy: -25.684
flat angles C4'-P-C4' energy: -27.558
flat angles P-C4'-P energy: -18.171
tors. eta vs tors. theta energy: -38.853
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: 1, replica: 2
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -559.891301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.891301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.121446 (E_RNA)
where:
Base-Base interactions energy: -377.359
where: short stacking energy: -167.803
Base-Backbone interact. energy: -0.963
local terms energy: -181.799843
where:
bonds (distance) C4'-P energy: -29.524
bonds (distance) P-C4' energy: -37.673
flat angles C4'-P-C4' energy: -39.124
flat angles P-C4'-P energy: -25.117
tors. eta vs tors. theta energy: -50.361
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -541.983764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.983764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.950428 (E_RNA)
where:
Base-Base interactions energy: -362.362
where: short stacking energy: -161.271
Base-Backbone interact. energy: 0.473
local terms energy: -181.061750
where:
bonds (distance) C4'-P energy: -25.371
bonds (distance) P-C4' energy: -34.291
flat angles C4'-P-C4' energy: -38.773
flat angles P-C4'-P energy: -27.741
tors. eta vs tors. theta energy: -54.887
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: 3, replica: 1
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -536.360336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.360336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.406438 (E_RNA)
where:
Base-Base interactions energy: -364.327
where: short stacking energy: -153.837
Base-Backbone interact. energy: -0.583
local terms energy: -172.496159
where:
bonds (distance) C4'-P energy: -31.386
bonds (distance) P-C4' energy: -37.054
flat angles C4'-P-C4' energy: -37.024
flat angles P-C4'-P energy: -15.417
tors. eta vs tors. theta energy: -51.614
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -522.226771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.226771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.982790 (E_RNA)
where:
Base-Base interactions energy: -360.148
where: short stacking energy: -152.445
Base-Backbone interact. energy: -0.103
local terms energy: -162.731654
where:
bonds (distance) C4'-P energy: -18.115
bonds (distance) P-C4' energy: -36.787
flat angles C4'-P-C4' energy: -34.982
flat angles P-C4'-P energy: -25.208
tors. eta vs tors. theta energy: -47.639
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -503.096286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.096286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.823392 (E_RNA)
where:
Base-Base interactions energy: -347.100
where: short stacking energy: -146.497
Base-Backbone interact. energy: -0.463
local terms energy: -156.259614
where:
bonds (distance) C4'-P energy: -31.270
bonds (distance) P-C4' energy: -34.997
flat angles C4'-P-C4' energy: -31.685
flat angles P-C4'-P energy: -17.318
tors. eta vs tors. theta energy: -40.990
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: 7
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -500.740601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.740601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.656580 (E_RNA)
where:
Base-Base interactions energy: -357.604
where: short stacking energy: -148.130
Base-Backbone interact. energy: -2.214
local terms energy: -141.837957
where:
bonds (distance) C4'-P energy: -29.552
bonds (distance) P-C4' energy: -33.431
flat angles C4'-P-C4' energy: -27.725
flat angles P-C4'-P energy: -16.758
tors. eta vs tors. theta energy: -34.372
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -457.873708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.873708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.643461 (E_RNA)
where:
Base-Base interactions energy: -315.493
where: short stacking energy: -124.465
Base-Backbone interact. energy: -1.170
local terms energy: -141.980793
where:
bonds (distance) C4'-P energy: -27.859
bonds (distance) P-C4' energy: -30.045
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -17.262
tors. eta vs tors. theta energy: -35.789
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -455.714072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.714072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.892236 (E_RNA)
where:
Base-Base interactions energy: -312.928
where: short stacking energy: -121.576
Base-Backbone interact. energy: -0.293
local terms energy: -142.671364
where:
bonds (distance) C4'-P energy: -31.303
bonds (distance) P-C4' energy: -22.711
flat angles C4'-P-C4' energy: -30.450
flat angles P-C4'-P energy: -24.567
tors. eta vs tors. theta energy: -33.641
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -442.377758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.377758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.808630 (E_RNA)
where:
Base-Base interactions energy: -302.439
where: short stacking energy: -122.763
Base-Backbone interact. energy: -0.466
local terms energy: -139.903087
where:
bonds (distance) C4'-P energy: -29.294
bonds (distance) P-C4' energy: -31.069
flat angles C4'-P-C4' energy: -27.076
flat angles P-C4'-P energy: -15.364
tors. eta vs tors. theta energy: -37.100
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -476.015467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.015467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.751725 (E_RNA)
where:
Base-Base interactions energy: -323.509
where: short stacking energy: -123.875
Base-Backbone interact. energy: 1.247
local terms energy: -155.489982
where:
bonds (distance) C4'-P energy: -26.021
bonds (distance) P-C4' energy: -34.099
flat angles C4'-P-C4' energy: -33.332
flat angles P-C4'-P energy: -22.725
tors. eta vs tors. theta energy: -39.313
Dist. restrs. and SS energy: 1.736 (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: 2
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -575.995689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.995689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.464129 (E_RNA)
where:
Base-Base interactions energy: -392.562
where: short stacking energy: -155.592
Base-Backbone interact. energy: -0.975
local terms energy: -182.927196
where:
bonds (distance) C4'-P energy: -36.441
bonds (distance) P-C4' energy: -31.053
flat angles C4'-P-C4' energy: -41.146
flat angles P-C4'-P energy: -26.574
tors. eta vs tors. theta energy: -47.713
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -539.032095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.032095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.763004 (E_RNA)
where:
Base-Base interactions energy: -364.271
where: short stacking energy: -150.302
Base-Backbone interact. energy: -1.833
local terms energy: -173.658922
where:
bonds (distance) C4'-P energy: -32.874
bonds (distance) P-C4' energy: -34.237
flat angles C4'-P-C4' energy: -29.599
flat angles P-C4'-P energy: -28.828
tors. eta vs tors. theta energy: -48.122
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: 9
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -513.113022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.113022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.573242 (E_RNA)
where:
Base-Base interactions energy: -356.344
where: short stacking energy: -150.816
Base-Backbone interact. energy: -0.106
local terms energy: -157.122856
where:
bonds (distance) C4'-P energy: -29.690
bonds (distance) P-C4' energy: -33.830
flat angles C4'-P-C4' energy: -34.140
flat angles P-C4'-P energy: -14.585
tors. eta vs tors. theta energy: -44.878
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: 6
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -504.721384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.721384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.232356 (E_RNA)
where:
Base-Base interactions energy: -341.164
where: short stacking energy: -138.480
Base-Backbone interact. energy: -0.275
local terms energy: -163.792818
where:
bonds (distance) C4'-P energy: -35.911
bonds (distance) P-C4' energy: -29.253
flat angles C4'-P-C4' energy: -35.041
flat angles P-C4'-P energy: -21.556
tors. eta vs tors. theta energy: -42.031
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: 10
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -509.102443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.102443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.577739 (E_RNA)
where:
Base-Base interactions energy: -344.319
where: short stacking energy: -137.899
Base-Backbone interact. energy: -0.397
local terms energy: -164.861683
where:
bonds (distance) C4'-P energy: -34.972
bonds (distance) P-C4' energy: -31.011
flat angles C4'-P-C4' energy: -33.427
flat angles P-C4'-P energy: -23.918
tors. eta vs tors. theta energy: -41.535
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -505.473346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.473346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.772939 (E_RNA)
where:
Base-Base interactions energy: -354.908
where: short stacking energy: -138.768
Base-Backbone interact. energy: -0.895
local terms energy: -149.969637
where:
bonds (distance) C4'-P energy: -28.070
bonds (distance) P-C4' energy: -28.942
flat angles C4'-P-C4' energy: -31.814
flat angles P-C4'-P energy: -16.471
tors. eta vs tors. theta energy: -44.672
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: 4
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -442.337578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.337578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.169745 (E_RNA)
where:
Base-Base interactions energy: -307.303
where: short stacking energy: -123.525
Base-Backbone interact. energy: 1.050
local terms energy: -136.917428
where:
bonds (distance) C4'-P energy: -17.327
bonds (distance) P-C4' energy: -32.098
flat angles C4'-P-C4' energy: -27.586
flat angles P-C4'-P energy: -27.162
tors. eta vs tors. theta energy: -32.746
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -444.278872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.278872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.009607 (E_RNA)
where:
Base-Base interactions energy: -307.449
where: short stacking energy: -111.835
Base-Backbone interact. energy: -0.060
local terms energy: -137.500465
where:
bonds (distance) C4'-P energy: -22.361
bonds (distance) P-C4' energy: -31.404
flat angles C4'-P-C4' energy: -33.775
flat angles P-C4'-P energy: -17.189
tors. eta vs tors. theta energy: -32.771
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: 9, replica: 3
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -454.378306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.378306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.805625 (E_RNA)
where:
Base-Base interactions energy: -325.570
where: short stacking energy: -134.164
Base-Backbone interact. energy: 2.176
local terms energy: -131.411938
where:
bonds (distance) C4'-P energy: -21.242
bonds (distance) P-C4' energy: -25.624
flat angles C4'-P-C4' energy: -32.881
flat angles P-C4'-P energy: -20.066
tors. eta vs tors. theta energy: -31.599
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -459.315124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.315124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.490028 (E_RNA)
where:
Base-Base interactions energy: -319.761
where: short stacking energy: -121.471
Base-Backbone interact. energy: -0.742
local terms energy: -139.986784
where:
bonds (distance) C4'-P energy: -23.780
bonds (distance) P-C4' energy: -36.486
flat angles C4'-P-C4' energy: -25.908
flat angles P-C4'-P energy: -17.932
tors. eta vs tors. theta energy: -35.882
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -575.089071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.089071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.341666 (E_RNA)
where:
Base-Base interactions energy: -401.577
where: short stacking energy: -157.166
Base-Backbone interact. energy: -0.679
local terms energy: -173.085779
where:
bonds (distance) C4'-P energy: -33.804
bonds (distance) P-C4' energy: -34.033
flat angles C4'-P-C4' energy: -34.854
flat angles P-C4'-P energy: -25.309
tors. eta vs tors. theta energy: -45.084
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: 1
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -536.880193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.880193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.356141 (E_RNA)
where:
Base-Base interactions energy: -362.004
where: short stacking energy: -149.465
Base-Backbone interact. energy: 1.520
local terms energy: -176.871549
where:
bonds (distance) C4'-P energy: -34.339
bonds (distance) P-C4' energy: -34.230
flat angles C4'-P-C4' energy: -35.977
flat angles P-C4'-P energy: -26.090
tors. eta vs tors. theta energy: -46.236
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -523.541286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.541286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.748348 (E_RNA)
where:
Base-Base interactions energy: -349.827
where: short stacking energy: -147.488
Base-Backbone interact. energy: -0.575
local terms energy: -173.346659
where:
bonds (distance) C4'-P energy: -34.087
bonds (distance) P-C4' energy: -36.727
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -26.283
tors. eta vs tors. theta energy: -45.449
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -512.971443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.971443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.194993 (E_RNA)
where:
Base-Base interactions energy: -352.156
where: short stacking energy: -130.799
Base-Backbone interact. energy: 1.072
local terms energy: -162.110980
where:
bonds (distance) C4'-P energy: -34.339
bonds (distance) P-C4' energy: -33.757
flat angles C4'-P-C4' energy: -31.100
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -38.177
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: 7
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -510.207679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.207679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.662029 (E_RNA)
where:
Base-Base interactions energy: -362.356
where: short stacking energy: -147.994
Base-Backbone interact. energy: -1.347
local terms energy: -146.958738
where:
bonds (distance) C4'-P energy: -26.377
bonds (distance) P-C4' energy: -27.026
flat angles C4'-P-C4' energy: -30.768
flat angles P-C4'-P energy: -23.275
tors. eta vs tors. theta energy: -39.512
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -487.722302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.722302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.562193 (E_RNA)
where:
Base-Base interactions energy: -335.584
where: short stacking energy: -139.318
Base-Backbone interact. energy: -0.817
local terms energy: -152.160958
where:
bonds (distance) C4'-P energy: -27.472
bonds (distance) P-C4' energy: -33.074
flat angles C4'-P-C4' energy: -29.022
flat angles P-C4'-P energy: -23.552
tors. eta vs tors. theta energy: -39.040
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -475.663438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.663438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.835439 (E_RNA)
where:
Base-Base interactions energy: -336.860
where: short stacking energy: -140.279
Base-Backbone interact. energy: -0.253
local terms energy: -138.722809
where:
bonds (distance) C4'-P energy: -20.875
bonds (distance) P-C4' energy: -29.544
flat angles C4'-P-C4' energy: -32.197
flat angles P-C4'-P energy: -14.384
tors. eta vs tors. theta energy: -41.722
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -434.490422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.490422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.409093 (E_RNA)
where:
Base-Base interactions energy: -298.281
where: short stacking energy: -113.939
Base-Backbone interact. energy: -0.101
local terms energy: -137.026671
where:
bonds (distance) C4'-P energy: -31.462
bonds (distance) P-C4' energy: -27.856
flat angles C4'-P-C4' energy: -31.453
flat angles P-C4'-P energy: -11.847
tors. eta vs tors. theta energy: -34.409
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -443.122911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.122911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.333433 (E_RNA)
where:
Base-Base interactions energy: -308.469
where: short stacking energy: -116.027
Base-Backbone interact. energy: 0.675
local terms energy: -135.539136
where:
bonds (distance) C4'-P energy: -27.914
bonds (distance) P-C4' energy: -25.431
flat angles C4'-P-C4' energy: -26.427
flat angles P-C4'-P energy: -25.165
tors. eta vs tors. theta energy: -30.603
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: 3
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -439.016016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.016016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.072399 (E_RNA)
where:
Base-Base interactions energy: -308.439
where: short stacking energy: -132.322
Base-Backbone interact. energy: -1.470
local terms energy: -130.163456
where:
bonds (distance) C4'-P energy: -28.171
bonds (distance) P-C4' energy: -24.645
flat angles C4'-P-C4' energy: -28.950
flat angles P-C4'-P energy: -18.131
tors. eta vs tors. theta energy: -30.266
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: 1, replica: 2
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -561.356017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.356017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.690115 (E_RNA)
where:
Base-Base interactions energy: -387.608
where: short stacking energy: -153.144
Base-Backbone interact. energy: -0.548
local terms energy: -173.534442
where:
bonds (distance) C4'-P energy: -34.795
bonds (distance) P-C4' energy: -36.658
flat angles C4'-P-C4' energy: -33.050
flat angles P-C4'-P energy: -20.325
tors. eta vs tors. theta energy: -48.707
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -526.518396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.518396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.904811 (E_RNA)
where:
Base-Base interactions energy: -362.050
where: short stacking energy: -142.969
Base-Backbone interact. energy: -0.612
local terms energy: -164.242343
where:
bonds (distance) C4'-P energy: -31.179
bonds (distance) P-C4' energy: -27.564
flat angles C4'-P-C4' energy: -37.853
flat angles P-C4'-P energy: -27.432
tors. eta vs tors. theta energy: -40.214
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -536.424991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.424991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.752329 (E_RNA)
where:
Base-Base interactions energy: -362.726
where: short stacking energy: -151.329
Base-Backbone interact. energy: -0.411
local terms energy: -173.615508
where:
bonds (distance) C4'-P energy: -32.698
bonds (distance) P-C4' energy: -30.847
flat angles C4'-P-C4' energy: -37.805
flat angles P-C4'-P energy: -23.519
tors. eta vs tors. theta energy: -48.746
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: 7
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -521.092139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.092139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.699493 (E_RNA)
where:
Base-Base interactions energy: -358.889
where: short stacking energy: -152.505
Base-Backbone interact. energy: 0.406
local terms energy: -163.216456
where:
bonds (distance) C4'-P energy: -28.832
bonds (distance) P-C4' energy: -29.315
flat angles C4'-P-C4' energy: -37.006
flat angles P-C4'-P energy: -21.401
tors. eta vs tors. theta energy: -46.662
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -503.367254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.367254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.703206 (E_RNA)
where:
Base-Base interactions energy: -336.241
where: short stacking energy: -138.084
Base-Backbone interact. energy: -0.058
local terms energy: -167.404774
where:
bonds (distance) C4'-P energy: -27.350
bonds (distance) P-C4' energy: -31.101
flat angles C4'-P-C4' energy: -38.970
flat angles P-C4'-P energy: -28.091
tors. eta vs tors. theta energy: -41.893
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -494.454432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.454432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.495665 (E_RNA)
where:
Base-Base interactions energy: -348.913
where: short stacking energy: -155.343
Base-Backbone interact. energy: -0.901
local terms energy: -145.681657
where:
bonds (distance) C4'-P energy: -24.598
bonds (distance) P-C4' energy: -30.178
flat angles C4'-P-C4' energy: -31.982
flat angles P-C4'-P energy: -17.095
tors. eta vs tors. theta energy: -41.828
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: 7, replica: 10
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -480.306037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.306037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.074706 (E_RNA)
where:
Base-Base interactions energy: -329.074
where: short stacking energy: -145.094
Base-Backbone interact. energy: -0.023
local terms energy: -151.977295
where:
bonds (distance) C4'-P energy: -27.113
bonds (distance) P-C4' energy: -29.781
flat angles C4'-P-C4' energy: -30.492
flat angles P-C4'-P energy: -24.657
tors. eta vs tors. theta energy: -39.934
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: 8, replica: 5
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -440.809242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.809242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.329611 (E_RNA)
where:
Base-Base interactions energy: -300.048
where: short stacking energy: -119.419
Base-Backbone interact. energy: -0.107
local terms energy: -141.174385
where:
bonds (distance) C4'-P energy: -37.295
bonds (distance) P-C4' energy: -29.881
flat angles C4'-P-C4' energy: -30.761
flat angles P-C4'-P energy: -14.305
tors. eta vs tors. theta energy: -28.932
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -429.837741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.837741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.662462 (E_RNA)
where:
Base-Base interactions energy: -293.026
where: short stacking energy: -126.103
Base-Backbone interact. energy: 2.369
local terms energy: -140.005255
where:
bonds (distance) C4'-P energy: -32.314
bonds (distance) P-C4' energy: -23.002
flat angles C4'-P-C4' energy: -30.058
flat angles P-C4'-P energy: -17.051
tors. eta vs tors. theta energy: -37.580
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: 10, replica: 3
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -443.737791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.737791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.914562 (E_RNA)
where:
Base-Base interactions energy: -311.713
where: short stacking energy: -123.674
Base-Backbone interact. energy: -1.206
local terms energy: -131.995836
where:
bonds (distance) C4'-P energy: -30.238
bonds (distance) P-C4' energy: -21.028
flat angles C4'-P-C4' energy: -28.168
flat angles P-C4'-P energy: -17.246
tors. eta vs tors. theta energy: -35.315
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -559.907472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.907472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.480428 (E_RNA)
where:
Base-Base interactions energy: -380.726
where: short stacking energy: -157.632
Base-Backbone interact. energy: -0.310
local terms energy: -179.444439
where:
bonds (distance) C4'-P energy: -37.520
bonds (distance) P-C4' energy: -31.014
flat angles C4'-P-C4' energy: -35.474
flat angles P-C4'-P energy: -29.643
tors. eta vs tors. theta energy: -45.794
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: 2, replica: 2
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -566.605439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.605439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.035282 (E_RNA)
where:
Base-Base interactions energy: -402.766
where: short stacking energy: -157.053
Base-Backbone interact. energy: -0.310
local terms energy: -164.959733
where:
bonds (distance) C4'-P energy: -30.218
bonds (distance) P-C4' energy: -33.144
flat angles C4'-P-C4' energy: -31.403
flat angles P-C4'-P energy: -21.257
tors. eta vs tors. theta energy: -48.938
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: 3, replica: 7
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -526.883605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.883605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.037928 (E_RNA)
where:
Base-Base interactions energy: -360.391
where: short stacking energy: -154.807
Base-Backbone interact. energy: -0.470
local terms energy: -166.177003
where:
bonds (distance) C4'-P energy: -36.355
bonds (distance) P-C4' energy: -34.818
flat angles C4'-P-C4' energy: -36.598
flat angles P-C4'-P energy: -15.620
tors. eta vs tors. theta energy: -42.786
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -517.447468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.447468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.100457 (E_RNA)
where:
Base-Base interactions energy: -339.938
where: short stacking energy: -145.945
Base-Backbone interact. energy: -0.254
local terms energy: -177.908572
where:
bonds (distance) C4'-P energy: -33.891
bonds (distance) P-C4' energy: -34.420
flat angles C4'-P-C4' energy: -35.508
flat angles P-C4'-P energy: -29.460
tors. eta vs tors. theta energy: -44.630
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -508.098481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.098481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.301335 (E_RNA)
where:
Base-Base interactions energy: -347.864
where: short stacking energy: -152.121
Base-Backbone interact. energy: -0.557
local terms energy: -159.880195
where:
bonds (distance) C4'-P energy: -22.850
bonds (distance) P-C4' energy: -31.987
flat angles C4'-P-C4' energy: -40.510
flat angles P-C4'-P energy: -19.117
tors. eta vs tors. theta energy: -45.417
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -470.088386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.088386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.937816 (E_RNA)
where:
Base-Base interactions energy: -329.037
where: short stacking energy: -137.841
Base-Backbone interact. energy: -0.244
local terms energy: -141.657214
where:
bonds (distance) C4'-P energy: -21.445
bonds (distance) P-C4' energy: -29.759
flat angles C4'-P-C4' energy: -33.888
flat angles P-C4'-P energy: -15.689
tors. eta vs tors. theta energy: -40.876
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -472.086945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.086945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.955196 (E_RNA)
where:
Base-Base interactions energy: -314.301
where: short stacking energy: -130.964
Base-Backbone interact. energy: -0.282
local terms energy: -158.372135
where:
bonds (distance) C4'-P energy: -24.730
bonds (distance) P-C4' energy: -36.008
flat angles C4'-P-C4' energy: -33.333
flat angles P-C4'-P energy: -21.293
tors. eta vs tors. theta energy: -43.007
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -449.099465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.099465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.571625 (E_RNA)
where:
Base-Base interactions energy: -315.336
where: short stacking energy: -122.790
Base-Backbone interact. energy: 0.521
local terms energy: -134.756696
where:
bonds (distance) C4'-P energy: -13.145
bonds (distance) P-C4' energy: -27.241
flat angles C4'-P-C4' energy: -35.373
flat angles P-C4'-P energy: -23.387
tors. eta vs tors. theta energy: -35.611
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -446.466353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.466353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.262031 (E_RNA)
where:
Base-Base interactions energy: -309.555
where: short stacking energy: -121.475
Base-Backbone interact. energy: 0.057
local terms energy: -137.763695
where:
bonds (distance) C4'-P energy: -26.596
bonds (distance) P-C4' energy: -26.412
flat angles C4'-P-C4' energy: -28.749
flat angles P-C4'-P energy: -18.514
tors. eta vs tors. theta energy: -37.493
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -445.349407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.349407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.818541 (E_RNA)
where:
Base-Base interactions energy: -300.214
where: short stacking energy: -126.574
Base-Backbone interact. energy: 0.336
local terms energy: -145.939789
where:
bonds (distance) C4'-P energy: -24.633
bonds (distance) P-C4' energy: -23.157
flat angles C4'-P-C4' energy: -29.825
flat angles P-C4'-P energy: -31.261
tors. eta vs tors. theta energy: -37.063
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: 1
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -554.775871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.775871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.520421 (E_RNA)
where:
Base-Base interactions energy: -382.281
where: short stacking energy: -168.785
Base-Backbone interact. energy: -1.745
local terms energy: -171.494424
where:
bonds (distance) C4'-P energy: -34.459
bonds (distance) P-C4' energy: -32.674
flat angles C4'-P-C4' energy: -39.163
flat angles P-C4'-P energy: -18.230
tors. eta vs tors. theta energy: -46.968
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -562.293872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.293872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.902537 (E_RNA)
where:
Base-Base interactions energy: -404.662
where: short stacking energy: -160.748
Base-Backbone interact. energy: -0.511
local terms energy: -157.729077
where:
bonds (distance) C4'-P energy: -28.447
bonds (distance) P-C4' energy: -29.265
flat angles C4'-P-C4' energy: -28.572
flat angles P-C4'-P energy: -24.987
tors. eta vs tors. theta energy: -46.458
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -532.185261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.185261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.733414 (E_RNA)
where:
Base-Base interactions energy: -364.176
where: short stacking energy: -150.958
Base-Backbone interact. energy: -0.317
local terms energy: -168.240975
where:
bonds (distance) C4'-P energy: -29.014
bonds (distance) P-C4' energy: -33.274
flat angles C4'-P-C4' energy: -35.055
flat angles P-C4'-P energy: -22.270
tors. eta vs tors. theta energy: -48.627
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: 8
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -508.664803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.664803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.010440 (E_RNA)
where:
Base-Base interactions energy: -335.940
where: short stacking energy: -147.703
Base-Backbone interact. energy: -0.214
local terms energy: -173.856220
where:
bonds (distance) C4'-P energy: -31.672
bonds (distance) P-C4' energy: -35.878
flat angles C4'-P-C4' energy: -36.979
flat angles P-C4'-P energy: -22.690
tors. eta vs tors. theta energy: -46.637
Dist. restrs. and SS energy: 1.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -514.836561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.836561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.183888 (E_RNA)
where:
Base-Base interactions energy: -353.619
where: short stacking energy: -142.862
Base-Backbone interact. energy: -0.154
local terms energy: -161.411251
where:
bonds (distance) C4'-P energy: -35.392
bonds (distance) P-C4' energy: -28.185
flat angles C4'-P-C4' energy: -34.418
flat angles P-C4'-P energy: -15.032
tors. eta vs tors. theta energy: -48.384
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: 9
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -491.408940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.408940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.011517 (E_RNA)
where:
Base-Base interactions energy: -342.888
where: short stacking energy: -139.611
Base-Backbone interact. energy: -0.431
local terms energy: -148.692543
where:
bonds (distance) C4'-P energy: -26.100
bonds (distance) P-C4' energy: -31.829
flat angles C4'-P-C4' energy: -34.413
flat angles P-C4'-P energy: -16.794
tors. eta vs tors. theta energy: -39.557
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -476.993797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.993797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.667094 (E_RNA)
where:
Base-Base interactions energy: -329.579
where: short stacking energy: -132.132
Base-Backbone interact. energy: -0.160
local terms energy: -147.928208
where:
bonds (distance) C4'-P energy: -25.779
bonds (distance) P-C4' energy: -33.341
flat angles C4'-P-C4' energy: -29.445
flat angles P-C4'-P energy: -15.145
tors. eta vs tors. theta energy: -44.218
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -460.408730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.408730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.937264 (E_RNA)
where:
Base-Base interactions energy: -322.425
where: short stacking energy: -137.000
Base-Backbone interact. energy: 3.871
local terms energy: -142.384091
where:
bonds (distance) C4'-P energy: -25.684
bonds (distance) P-C4' energy: -25.190
flat angles C4'-P-C4' energy: -35.872
flat angles P-C4'-P energy: -16.914
tors. eta vs tors. theta energy: -38.724
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -450.420147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.420147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.198321 (E_RNA)
where:
Base-Base interactions energy: -321.526
where: short stacking energy: -121.227
Base-Backbone interact. energy: 0.488
local terms energy: -130.160346
where:
bonds (distance) C4'-P energy: -23.485
bonds (distance) P-C4' energy: -24.688
flat angles C4'-P-C4' energy: -29.990
flat angles P-C4'-P energy: -18.530
tors. eta vs tors. theta energy: -33.467
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: 4
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -425.124218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.124218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.799742 (E_RNA)
where:
Base-Base interactions energy: -288.828
where: short stacking energy: -117.748
Base-Backbone interact. energy: -0.044
local terms energy: -136.927384
where:
bonds (distance) C4'-P energy: -21.675
bonds (distance) P-C4' energy: -23.083
flat angles C4'-P-C4' energy: -31.555
flat angles P-C4'-P energy: -21.545
tors. eta vs tors. theta energy: -39.070
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -570.749338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.749338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.481335 (E_RNA)
where:
Base-Base interactions energy: -396.846
where: short stacking energy: -154.045
Base-Backbone interact. energy: -0.421
local terms energy: -174.214087
where:
bonds (distance) C4'-P energy: -37.398
bonds (distance) P-C4' energy: -37.797
flat angles C4'-P-C4' energy: -30.364
flat angles P-C4'-P energy: -18.624
tors. eta vs tors. theta energy: -50.030
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: 1
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -538.238251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.238251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.665833 (E_RNA)
where:
Base-Base interactions energy: -372.810
where: short stacking energy: -148.390
Base-Backbone interact. energy: -0.480
local terms energy: -165.375907
where:
bonds (distance) C4'-P energy: -28.973
bonds (distance) P-C4' energy: -31.964
flat angles C4'-P-C4' energy: -33.482
flat angles P-C4'-P energy: -27.192
tors. eta vs tors. theta energy: -43.765
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: 8
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -531.050546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.050546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.539668 (E_RNA)
where:
Base-Base interactions energy: -356.254
where: short stacking energy: -151.547
Base-Backbone interact. energy: -0.497
local terms energy: -174.789138
where:
bonds (distance) C4'-P energy: -33.619
bonds (distance) P-C4' energy: -31.294
flat angles C4'-P-C4' energy: -36.023
flat angles P-C4'-P energy: -25.010
tors. eta vs tors. theta energy: -48.844
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: 7
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -525.291464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.291464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.882497 (E_RNA)
where:
Base-Base interactions energy: -368.689
where: short stacking energy: -142.305
Base-Backbone interact. energy: -0.517
local terms energy: -156.676373
where:
bonds (distance) C4'-P energy: -29.920
bonds (distance) P-C4' energy: -27.466
flat angles C4'-P-C4' energy: -37.239
flat angles P-C4'-P energy: -19.214
tors. eta vs tors. theta energy: -42.837
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: 6
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -501.993195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.993195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.983812 (E_RNA)
where:
Base-Base interactions energy: -344.553
where: short stacking energy: -144.986
Base-Backbone interact. energy: -0.875
local terms energy: -157.555166
where:
bonds (distance) C4'-P energy: -31.271
bonds (distance) P-C4' energy: -27.033
flat angles C4'-P-C4' energy: -35.949
flat angles P-C4'-P energy: -18.358
tors. eta vs tors. theta energy: -44.945
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -495.005634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.005634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.302911 (E_RNA)
where:
Base-Base interactions energy: -346.628
where: short stacking energy: -143.820
Base-Backbone interact. energy: -0.420
local terms energy: -148.254815
where:
bonds (distance) C4'-P energy: -25.400
bonds (distance) P-C4' energy: -25.837
flat angles C4'-P-C4' energy: -37.588
flat angles P-C4'-P energy: -13.202
tors. eta vs tors. theta energy: -46.229
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: 10
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -480.819014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.819014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.543849 (E_RNA)
where:
Base-Base interactions energy: -330.549
where: short stacking energy: -133.796
Base-Backbone interact. energy: 0.074
local terms energy: -151.068926
where:
bonds (distance) C4'-P energy: -29.500
bonds (distance) P-C4' energy: -29.145
flat angles C4'-P-C4' energy: -25.274
flat angles P-C4'-P energy: -21.903
tors. eta vs tors. theta energy: -45.248
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -473.950426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.950426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.417709 (E_RNA)
where:
Base-Base interactions energy: -320.262
where: short stacking energy: -129.006
Base-Backbone interact. energy: -0.262
local terms energy: -153.893839
where:
bonds (distance) C4'-P energy: -34.684
bonds (distance) P-C4' energy: -23.653
flat angles C4'-P-C4' energy: -32.750
flat angles P-C4'-P energy: -22.371
tors. eta vs tors. theta energy: -40.437
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: 9, replica: 4
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -442.508031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.508031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.705081 (E_RNA)
where:
Base-Base interactions energy: -300.565
where: short stacking energy: -119.928
Base-Backbone interact. energy: 3.337
local terms energy: -146.477502
where:
bonds (distance) C4'-P energy: -22.738
bonds (distance) P-C4' energy: -30.614
flat angles C4'-P-C4' energy: -33.028
flat angles P-C4'-P energy: -25.889
tors. eta vs tors. theta energy: -34.208
Dist. restrs. and SS energy: 1.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -457.966613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.966613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.769319 (E_RNA)
where:
Base-Base interactions energy: -323.150
where: short stacking energy: -131.487
Base-Backbone interact. energy: 0.756
local terms energy: -136.375182
where:
bonds (distance) C4'-P energy: -23.566
bonds (distance) P-C4' energy: -28.241
flat angles C4'-P-C4' energy: -27.627
flat angles P-C4'-P energy: -11.557
tors. eta vs tors. theta energy: -45.384
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: 1, replica: 2
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -575.457122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.457122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.705224 (E_RNA)
where:
Base-Base interactions energy: -403.881
where: short stacking energy: -163.295
Base-Backbone interact. energy: -0.026
local terms energy: -171.798780
where:
bonds (distance) C4'-P energy: -28.646
bonds (distance) P-C4' energy: -38.385
flat angles C4'-P-C4' energy: -31.702
flat angles P-C4'-P energy: -19.761
tors. eta vs tors. theta energy: -53.306
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: 43
Temperature: 0.950000
Total energy: -548.346315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.346315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.778674 (E_RNA)
where:
Base-Base interactions energy: -365.778
where: short stacking energy: -148.969
Base-Backbone interact. energy: -0.632
local terms energy: -182.368320
where:
bonds (distance) C4'-P energy: -35.233
bonds (distance) P-C4' energy: -35.794
flat angles C4'-P-C4' energy: -37.541
flat angles P-C4'-P energy: -27.484
tors. eta vs tors. theta energy: -46.316
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: 8
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -524.127016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.127016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.391902 (E_RNA)
where:
Base-Base interactions energy: -349.792
where: short stacking energy: -148.913
Base-Backbone interact. energy: -0.194
local terms energy: -174.405909
where:
bonds (distance) C4'-P energy: -31.801
bonds (distance) P-C4' energy: -35.855
flat angles C4'-P-C4' energy: -32.495
flat angles P-C4'-P energy: -26.860
tors. eta vs tors. theta energy: -47.395
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -518.990134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.990134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.364964 (E_RNA)
where:
Base-Base interactions energy: -363.460
where: short stacking energy: -145.992
Base-Backbone interact. energy: 0.257
local terms energy: -156.161934
where:
bonds (distance) C4'-P energy: -27.840
bonds (distance) P-C4' energy: -28.524
flat angles C4'-P-C4' energy: -31.205
flat angles P-C4'-P energy: -23.493
tors. eta vs tors. theta energy: -45.100
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -507.018229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.018229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.908858 (E_RNA)
where:
Base-Base interactions energy: -336.787
where: short stacking energy: -149.151
Base-Backbone interact. energy: -0.432
local terms energy: -170.690189
where:
bonds (distance) C4'-P energy: -33.475
bonds (distance) P-C4' energy: -32.302
flat angles C4'-P-C4' energy: -35.144
flat angles P-C4'-P energy: -22.519
tors. eta vs tors. theta energy: -47.250
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -481.034028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.034028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.569212 (E_RNA)
where:
Base-Base interactions energy: -331.480
where: short stacking energy: -123.383
Base-Backbone interact. energy: -0.243
local terms energy: -149.845373
where:
bonds (distance) C4'-P energy: -26.068
bonds (distance) P-C4' energy: -30.563
flat angles C4'-P-C4' energy: -33.125
flat angles P-C4'-P energy: -20.651
tors. eta vs tors. theta energy: -39.439
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -465.308958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.308958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.253971 (E_RNA)
where:
Base-Base interactions energy: -333.337
where: short stacking energy: -126.321
Base-Backbone interact. energy: -1.338
local terms energy: -131.579395
where:
bonds (distance) C4'-P energy: -23.330
bonds (distance) P-C4' energy: -27.754
flat angles C4'-P-C4' energy: -27.932
flat angles P-C4'-P energy: -20.610
tors. eta vs tors. theta energy: -31.954
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: 8, replica: 4
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -445.586278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.586278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.078072 (E_RNA)
where:
Base-Base interactions energy: -310.830
where: short stacking energy: -131.761
Base-Backbone interact. energy: -0.043
local terms energy: -135.204138
where:
bonds (distance) C4'-P energy: -22.183
bonds (distance) P-C4' energy: -26.317
flat angles C4'-P-C4' energy: -29.445
flat angles P-C4'-P energy: -21.220
tors. eta vs tors. theta energy: -36.040
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -447.671144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.671144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.176438 (E_RNA)
where:
Base-Base interactions energy: -312.421
where: short stacking energy: -129.650
Base-Backbone interact. energy: -0.808
local terms energy: -134.947396
where:
bonds (distance) C4'-P energy: -28.311
bonds (distance) P-C4' energy: -17.039
flat angles C4'-P-C4' energy: -32.256
flat angles P-C4'-P energy: -19.264
tors. eta vs tors. theta energy: -38.078
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: 5
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -457.228074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.228074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.032259 (E_RNA)
where:
Base-Base interactions energy: -316.601
where: short stacking energy: -131.569
Base-Backbone interact. energy: -1.004
local terms energy: -140.426680
where:
bonds (distance) C4'-P energy: -29.745
bonds (distance) P-C4' energy: -31.647
flat angles C4'-P-C4' energy: -27.087
flat angles P-C4'-P energy: -15.996
tors. eta vs tors. theta energy: -35.951
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -569.269180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.269180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.560868 (E_RNA)
where:
Base-Base interactions energy: -392.573
where: short stacking energy: -162.970
Base-Backbone interact. energy: -0.343
local terms energy: -176.644818
where:
bonds (distance) C4'-P energy: -29.686
bonds (distance) P-C4' energy: -27.093
flat angles C4'-P-C4' energy: -39.543
flat angles P-C4'-P energy: -25.702
tors. eta vs tors. theta energy: -54.620
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -552.900322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.900322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.409240 (E_RNA)
where:
Base-Base interactions energy: -381.776
where: short stacking energy: -154.754
Base-Backbone interact. energy: -1.106
local terms energy: -170.526968
where:
bonds (distance) C4'-P energy: -27.971
bonds (distance) P-C4' energy: -34.502
flat angles C4'-P-C4' energy: -37.135
flat angles P-C4'-P energy: -24.471
tors. eta vs tors. theta energy: -46.448
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -531.927276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.927276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.634205 (E_RNA)
where:
Base-Base interactions energy: -365.346
where: short stacking energy: -147.030
Base-Backbone interact. energy: -0.902
local terms energy: -166.385639
where:
bonds (distance) C4'-P energy: -28.397
bonds (distance) P-C4' energy: -33.534
flat angles C4'-P-C4' energy: -35.412
flat angles P-C4'-P energy: -24.275
tors. eta vs tors. theta energy: -44.767
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: 44
Temperature: 1.050000
Total energy: -503.690578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.690578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.812896 (E_RNA)
where:
Base-Base interactions energy: -343.436
where: short stacking energy: -143.768
Base-Backbone interact. energy: -0.025
local terms energy: -160.351661
where:
bonds (distance) C4'-P energy: -27.154
bonds (distance) P-C4' energy: -33.857
flat angles C4'-P-C4' energy: -30.966
flat angles P-C4'-P energy: -24.452
tors. eta vs tors. theta energy: -43.923
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -497.563185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.563185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.960635 (E_RNA)
where:
Base-Base interactions energy: -346.000
where: short stacking energy: -140.076
Base-Backbone interact. energy: -0.238
local terms energy: -151.723488
where:
bonds (distance) C4'-P energy: -33.425
bonds (distance) P-C4' energy: -27.736
flat angles C4'-P-C4' energy: -31.410
flat angles P-C4'-P energy: -18.665
tors. eta vs tors. theta energy: -40.488
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: 6
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -484.701484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.701484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.747565 (E_RNA)
where:
Base-Base interactions energy: -338.309
where: short stacking energy: -133.195
Base-Backbone interact. energy: -0.319
local terms energy: -147.119938
where:
bonds (distance) C4'-P energy: -20.142
bonds (distance) P-C4' energy: -31.028
flat angles C4'-P-C4' energy: -34.328
flat angles P-C4'-P energy: -19.022
tors. eta vs tors. theta energy: -42.599
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: 7, replica: 4
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -471.462255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.462255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.960321 (E_RNA)
where:
Base-Base interactions energy: -323.686
where: short stacking energy: -124.617
Base-Backbone interact. energy: -0.903
local terms energy: -147.371262
where:
bonds (distance) C4'-P energy: -30.158
bonds (distance) P-C4' energy: -34.301
flat angles C4'-P-C4' energy: -28.228
flat angles P-C4'-P energy: -20.101
tors. eta vs tors. theta energy: -34.584
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: 9
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -459.393949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.393949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.251073 (E_RNA)
where:
Base-Base interactions energy: -326.060
where: short stacking energy: -147.589
Base-Backbone interact. energy: 0.644
local terms energy: -134.834532
where:
bonds (distance) C4'-P energy: -25.871
bonds (distance) P-C4' energy: -19.223
flat angles C4'-P-C4' energy: -27.476
flat angles P-C4'-P energy: -21.247
tors. eta vs tors. theta energy: -41.018
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -462.230578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.230578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.675070 (E_RNA)
where:
Base-Base interactions energy: -327.019
where: short stacking energy: -135.393
Base-Backbone interact. energy: 1.113
local terms energy: -137.769427
where:
bonds (distance) C4'-P energy: -25.369
bonds (distance) P-C4' energy: -17.532
flat angles C4'-P-C4' energy: -33.466
flat angles P-C4'-P energy: -21.456
tors. eta vs tors. theta energy: -39.946
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -438.639379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.639379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.283922 (E_RNA)
where:
Base-Base interactions energy: -302.986
where: short stacking energy: -116.734
Base-Backbone interact. energy: -0.016
local terms energy: -136.282445
where:
bonds (distance) C4'-P energy: -24.884
bonds (distance) P-C4' energy: -28.077
flat angles C4'-P-C4' energy: -26.323
flat angles P-C4'-P energy: -21.454
tors. eta vs tors. theta energy: -35.545
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -568.683903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.683903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.079218 (E_RNA)
where:
Base-Base interactions energy: -394.096
where: short stacking energy: -153.342
Base-Backbone interact. energy: -0.674
local terms energy: -174.308723
where:
bonds (distance) C4'-P energy: -34.997
bonds (distance) P-C4' energy: -31.778
flat angles C4'-P-C4' energy: -36.435
flat angles P-C4'-P energy: -21.232
tors. eta vs tors. theta energy: -49.866
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: 45
Temperature: 0.950000
Total energy: -547.141226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.141226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.389339 (E_RNA)
where:
Base-Base interactions energy: -370.921
where: short stacking energy: -152.546
Base-Backbone interact. energy: -0.207
local terms energy: -176.261648
where:
bonds (distance) C4'-P energy: -34.921
bonds (distance) P-C4' energy: -36.699
flat angles C4'-P-C4' energy: -35.974
flat angles P-C4'-P energy: -23.344
tors. eta vs tors. theta energy: -45.324
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: 7
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -540.432547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.432547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.784036 (E_RNA)
where:
Base-Base interactions energy: -362.669
where: short stacking energy: -146.745
Base-Backbone interact. energy: -0.132
local terms energy: -177.982575
where:
bonds (distance) C4'-P energy: -29.643
bonds (distance) P-C4' energy: -34.028
flat angles C4'-P-C4' energy: -39.101
flat angles P-C4'-P energy: -27.447
tors. eta vs tors. theta energy: -47.763
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: 10
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -531.578601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.578601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.404971 (E_RNA)
where:
Base-Base interactions energy: -366.569
where: short stacking energy: -152.748
Base-Backbone interact. energy: -0.568
local terms energy: -165.268284
where:
bonds (distance) C4'-P energy: -32.406
bonds (distance) P-C4' energy: -23.645
flat angles C4'-P-C4' energy: -38.346
flat angles P-C4'-P energy: -22.698
tors. eta vs tors. theta energy: -48.173
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: 5, replica: 8
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -505.033383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.033383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.242648 (E_RNA)
where:
Base-Base interactions energy: -338.273
where: short stacking energy: -140.279
Base-Backbone interact. energy: 0.136
local terms energy: -167.105249
where:
bonds (distance) C4'-P energy: -27.193
bonds (distance) P-C4' energy: -34.203
flat angles C4'-P-C4' energy: -38.918
flat angles P-C4'-P energy: -23.910
tors. eta vs tors. theta energy: -42.881
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: 6, replica: 4
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -488.892400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.892400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.280251 (E_RNA)
where:
Base-Base interactions energy: -333.573
where: short stacking energy: -138.487
Base-Backbone interact. energy: -0.336
local terms energy: -157.371708
where:
bonds (distance) C4'-P energy: -30.430
bonds (distance) P-C4' energy: -26.986
flat angles C4'-P-C4' energy: -36.577
flat angles P-C4'-P energy: -20.624
tors. eta vs tors. theta energy: -42.755
Dist. restrs. and SS energy: 2.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -475.942178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.942178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.134403 (E_RNA)
where:
Base-Base interactions energy: -335.552
where: short stacking energy: -130.552
Base-Backbone interact. energy: 0.430
local terms energy: -141.012230
where:
bonds (distance) C4'-P energy: -26.162
bonds (distance) P-C4' energy: -26.694
flat angles C4'-P-C4' energy: -29.544
flat angles P-C4'-P energy: -21.659
tors. eta vs tors. theta energy: -36.953
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: 5
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -460.356341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.356341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.058837 (E_RNA)
where:
Base-Base interactions energy: -328.608
where: short stacking energy: -135.183
Base-Backbone interact. energy: -0.526
local terms energy: -131.924902
where:
bonds (distance) C4'-P energy: -28.470
bonds (distance) P-C4' energy: -23.599
flat angles C4'-P-C4' energy: -23.519
flat angles P-C4'-P energy: -17.994
tors. eta vs tors. theta energy: -38.344
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: 9, replica: 9
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -455.610819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.610819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.171313 (E_RNA)
where:
Base-Base interactions energy: -318.129
where: short stacking energy: -131.117
Base-Backbone interact. energy: -1.285
local terms energy: -136.757046
where:
bonds (distance) C4'-P energy: -25.282
bonds (distance) P-C4' energy: -33.823
flat angles C4'-P-C4' energy: -35.525
flat angles P-C4'-P energy: -10.092
tors. eta vs tors. theta energy: -32.034
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: 3
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -455.926709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.926709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.233475 (E_RNA)
where:
Base-Base interactions energy: -305.137
where: short stacking energy: -131.397
Base-Backbone interact. energy: -0.467
local terms energy: -150.628806
where:
bonds (distance) C4'-P energy: -22.911
bonds (distance) P-C4' energy: -26.288
flat angles C4'-P-C4' energy: -33.515
flat angles P-C4'-P energy: -24.771
tors. eta vs tors. theta energy: -43.144
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: 46
Temperature: 0.900000
Total energy: -550.343476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.343476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.902084 (E_RNA)
where:
Base-Base interactions energy: -371.165
where: short stacking energy: -147.558
Base-Backbone interact. energy: 0.982
local terms energy: -180.718601
where:
bonds (distance) C4'-P energy: -35.267
bonds (distance) P-C4' energy: -40.430
flat angles C4'-P-C4' energy: -37.453
flat angles P-C4'-P energy: -23.235
tors. eta vs tors. theta energy: -44.333
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -563.065367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.065367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.730781 (E_RNA)
where:
Base-Base interactions energy: -384.540
where: short stacking energy: -147.404
Base-Backbone interact. energy: -0.374
local terms energy: -178.816783
where:
bonds (distance) C4'-P energy: -26.251
bonds (distance) P-C4' energy: -36.214
flat angles C4'-P-C4' energy: -41.883
flat angles P-C4'-P energy: -23.067
tors. eta vs tors. theta energy: -51.401
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -527.974398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.974398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.409138 (E_RNA)
where:
Base-Base interactions energy: -363.258
where: short stacking energy: -149.222
Base-Backbone interact. energy: -2.761
local terms energy: -162.390185
where:
bonds (distance) C4'-P energy: -32.818
bonds (distance) P-C4' energy: -34.579
flat angles C4'-P-C4' energy: -33.046
flat angles P-C4'-P energy: -17.961
tors. eta vs tors. theta energy: -43.987
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -503.918804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.918804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.564218 (E_RNA)
where:
Base-Base interactions energy: -342.001
where: short stacking energy: -131.410
Base-Backbone interact. energy: -0.391
local terms energy: -162.171633
where:
bonds (distance) C4'-P energy: -30.737
bonds (distance) P-C4' energy: -32.221
flat angles C4'-P-C4' energy: -32.578
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -44.105
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -507.532926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.532926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.986059 (E_RNA)
where:
Base-Base interactions energy: -342.152
where: short stacking energy: -140.424
Base-Backbone interact. energy: -1.013
local terms energy: -164.821022
where:
bonds (distance) C4'-P energy: -27.235
bonds (distance) P-C4' energy: -32.652
flat angles C4'-P-C4' energy: -35.564
flat angles P-C4'-P energy: -23.402
tors. eta vs tors. theta energy: -45.968
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: 6, replica: 4
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -481.814732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.814732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.355346 (E_RNA)
where:
Base-Base interactions energy: -334.775
where: short stacking energy: -137.633
Base-Backbone interact. energy: -0.430
local terms energy: -148.150723
where:
bonds (distance) C4'-P energy: -19.594
bonds (distance) P-C4' energy: -28.783
flat angles C4'-P-C4' energy: -31.249
flat angles P-C4'-P energy: -23.167
tors. eta vs tors. theta energy: -45.357
Dist. restrs. and SS energy: 1.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -460.624654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.624654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.429132 (E_RNA)
where:
Base-Base interactions energy: -320.541
where: short stacking energy: -123.737
Base-Backbone interact. energy: 1.683
local terms energy: -142.571396
where:
bonds (distance) C4'-P energy: -24.380
bonds (distance) P-C4' energy: -28.889
flat angles C4'-P-C4' energy: -33.856
flat angles P-C4'-P energy: -20.313
tors. eta vs tors. theta energy: -35.134
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: 8, replica: 6
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -454.159772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.159772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.529210 (E_RNA)
where:
Base-Base interactions energy: -313.519
where: short stacking energy: -115.911
Base-Backbone interact. energy: -0.437
local terms energy: -140.573540
where:
bonds (distance) C4'-P energy: -37.712
bonds (distance) P-C4' energy: -28.625
flat angles C4'-P-C4' energy: -27.252
flat angles P-C4'-P energy: -14.367
tors. eta vs tors. theta energy: -32.617
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -449.489904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.489904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.166475 (E_RNA)
where:
Base-Base interactions energy: -309.607
where: short stacking energy: -126.013
Base-Backbone interact. energy: 0.702
local terms energy: -141.261548
where:
bonds (distance) C4'-P energy: -26.700
bonds (distance) P-C4' energy: -27.271
flat angles C4'-P-C4' energy: -28.972
flat angles P-C4'-P energy: -20.861
tors. eta vs tors. theta energy: -37.457
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: 9
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -458.172779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.172779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.219241 (E_RNA)
where:
Base-Base interactions energy: -307.767
where: short stacking energy: -124.734
Base-Backbone interact. energy: -0.434
local terms energy: -151.018989
where:
bonds (distance) C4'-P energy: -23.445
bonds (distance) P-C4' energy: -32.621
flat angles C4'-P-C4' energy: -29.140
flat angles P-C4'-P energy: -22.067
tors. eta vs tors. theta energy: -43.746
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -547.857123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.857123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.392289 (E_RNA)
where:
Base-Base interactions energy: -378.268
where: short stacking energy: -155.247
Base-Backbone interact. energy: -0.019
local terms energy: -170.105222
where:
bonds (distance) C4'-P energy: -28.271
bonds (distance) P-C4' energy: -29.989
flat angles C4'-P-C4' energy: -38.721
flat angles P-C4'-P energy: -28.342
tors. eta vs tors. theta energy: -44.782
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: 2
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -552.095088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.095088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.268118 (E_RNA)
where:
Base-Base interactions energy: -385.553
where: short stacking energy: -158.253
Base-Backbone interact. energy: -0.668
local terms energy: -166.046672
where:
bonds (distance) C4'-P energy: -32.098
bonds (distance) P-C4' energy: -26.391
flat angles C4'-P-C4' energy: -33.157
flat angles P-C4'-P energy: -21.713
tors. eta vs tors. theta energy: -52.688
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -556.964084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.964084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.313226 (E_RNA)
where:
Base-Base interactions energy: -389.406
where: short stacking energy: -159.370
Base-Backbone interact. energy: -0.327
local terms energy: -167.580147
where:
bonds (distance) C4'-P energy: -30.239
bonds (distance) P-C4' energy: -26.956
flat angles C4'-P-C4' energy: -40.738
flat angles P-C4'-P energy: -23.785
tors. eta vs tors. theta energy: -45.862
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: 4, replica: 8
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -513.167682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.167682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.036132 (E_RNA)
where:
Base-Base interactions energy: -348.922
where: short stacking energy: -145.504
Base-Backbone interact. energy: -0.366
local terms energy: -164.749048
where:
bonds (distance) C4'-P energy: -29.664
bonds (distance) P-C4' energy: -33.668
flat angles C4'-P-C4' energy: -30.017
flat angles P-C4'-P energy: -24.492
tors. eta vs tors. theta energy: -46.907
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: 10
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -516.074192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.074192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.917793 (E_RNA)
where:
Base-Base interactions energy: -355.866
where: short stacking energy: -147.707
Base-Backbone interact. energy: -1.065
local terms energy: -159.986769
where:
bonds (distance) C4'-P energy: -30.705
bonds (distance) P-C4' energy: -29.019
flat angles C4'-P-C4' energy: -33.998
flat angles P-C4'-P energy: -20.538
tors. eta vs tors. theta energy: -45.725
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -500.619591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.619591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.837633 (E_RNA)
where:
Base-Base interactions energy: -339.693
where: short stacking energy: -136.796
Base-Backbone interact. energy: -0.525
local terms energy: -160.619584
where:
bonds (distance) C4'-P energy: -27.216
bonds (distance) P-C4' energy: -34.517
flat angles C4'-P-C4' energy: -37.018
flat angles P-C4'-P energy: -21.406
tors. eta vs tors. theta energy: -40.463
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -485.006764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.006764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.909972 (E_RNA)
where:
Base-Base interactions energy: -331.175
where: short stacking energy: -142.740
Base-Backbone interact. energy: -1.120
local terms energy: -153.614877
where:
bonds (distance) C4'-P energy: -28.916
bonds (distance) P-C4' energy: -26.095
flat angles C4'-P-C4' energy: -30.075
flat angles P-C4'-P energy: -25.149
tors. eta vs tors. theta energy: -43.381
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -460.288297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.288297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.710104 (E_RNA)
where:
Base-Base interactions energy: -320.950
where: short stacking energy: -120.590
Base-Backbone interact. energy: -0.494
local terms energy: -139.266602
where:
bonds (distance) C4'-P energy: -33.038
bonds (distance) P-C4' energy: -23.940
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -19.001
tors. eta vs tors. theta energy: -33.324
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -449.831407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.831407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.774227 (E_RNA)
where:
Base-Base interactions energy: -316.609
where: short stacking energy: -123.584
Base-Backbone interact. energy: -0.363
local terms energy: -133.801861
where:
bonds (distance) C4'-P energy: -23.935
bonds (distance) P-C4' energy: -24.931
flat angles C4'-P-C4' energy: -32.519
flat angles P-C4'-P energy: -16.866
tors. eta vs tors. theta energy: -35.550
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -436.230310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.230310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.207409 (E_RNA)
where:
Base-Base interactions energy: -311.198
where: short stacking energy: -137.159
Base-Backbone interact. energy: -0.102
local terms energy: -125.906669
where:
bonds (distance) C4'-P energy: -21.492
bonds (distance) P-C4' energy: -20.866
flat angles C4'-P-C4' energy: -29.368
flat angles P-C4'-P energy: -15.009
tors. eta vs tors. theta energy: -39.171
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: 2
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -570.433219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.433219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.152845 (E_RNA)
where:
Base-Base interactions energy: -401.792
where: short stacking energy: -164.771
Base-Backbone interact. energy: -1.673
local terms energy: -167.688222
where:
bonds (distance) C4'-P energy: -30.098
bonds (distance) P-C4' energy: -29.667
flat angles C4'-P-C4' energy: -39.868
flat angles P-C4'-P energy: -17.018
tors. eta vs tors. theta energy: -51.037
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: 48
Temperature: 0.950000
Total energy: -543.401910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.401910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.839770 (E_RNA)
where:
Base-Base interactions energy: -370.491
where: short stacking energy: -160.958
Base-Backbone interact. energy: -0.037
local terms energy: -173.311514
where:
bonds (distance) C4'-P energy: -34.166
bonds (distance) P-C4' energy: -35.512
flat angles C4'-P-C4' energy: -33.771
flat angles P-C4'-P energy: -20.911
tors. eta vs tors. theta energy: -48.952
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: 8
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -522.166111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.166111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.265054 (E_RNA)
where:
Base-Base interactions energy: -348.110
where: short stacking energy: -153.433
Base-Backbone interact. energy: 0.675
local terms energy: -175.829917
where:
bonds (distance) C4'-P energy: -35.161
bonds (distance) P-C4' energy: -37.039
flat angles C4'-P-C4' energy: -36.957
flat angles P-C4'-P energy: -19.247
tors. eta vs tors. theta energy: -47.427
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: 4, replica: 7
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -523.300344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.300344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.545518 (E_RNA)
where:
Base-Base interactions energy: -363.926
where: short stacking energy: -145.060
Base-Backbone interact. energy: 0.908
local terms energy: -160.526864
where:
bonds (distance) C4'-P energy: -33.412
bonds (distance) P-C4' energy: -29.225
flat angles C4'-P-C4' energy: -34.389
flat angles P-C4'-P energy: -21.092
tors. eta vs tors. theta energy: -42.409
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: 5, replica: 10
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -491.344479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.344479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.700780 (E_RNA)
where:
Base-Base interactions energy: -339.890
where: short stacking energy: -145.296
Base-Backbone interact. energy: -0.376
local terms energy: -151.434499
where:
bonds (distance) C4'-P energy: -26.497
bonds (distance) P-C4' energy: -33.426
flat angles C4'-P-C4' energy: -32.485
flat angles P-C4'-P energy: -19.610
tors. eta vs tors. theta energy: -39.417
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: 48
Temperature: 1.150000
Total energy: -514.714218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.714218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.254681 (E_RNA)
where:
Base-Base interactions energy: -356.966
where: short stacking energy: -132.353
Base-Backbone interact. energy: -1.048
local terms energy: -157.240921
where:
bonds (distance) C4'-P energy: -24.923
bonds (distance) P-C4' energy: -33.367
flat angles C4'-P-C4' energy: -36.284
flat angles P-C4'-P energy: -22.116
tors. eta vs tors. theta energy: -40.550
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -484.971287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.971287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.311081 (E_RNA)
where:
Base-Base interactions energy: -334.278
where: short stacking energy: -123.015
Base-Backbone interact. energy: -0.323
local terms energy: -150.710268
where:
bonds (distance) C4'-P energy: -33.263
bonds (distance) P-C4' energy: -26.600
flat angles C4'-P-C4' energy: -28.850
flat angles P-C4'-P energy: -22.191
tors. eta vs tors. theta energy: -39.806
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -459.835118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.835118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.175556 (E_RNA)
where:
Base-Base interactions energy: -329.082
where: short stacking energy: -118.363
Base-Backbone interact. energy: -0.451
local terms energy: -130.642486
where:
bonds (distance) C4'-P energy: -32.011
bonds (distance) P-C4' energy: -25.607
flat angles C4'-P-C4' energy: -29.071
flat angles P-C4'-P energy: -14.330
tors. eta vs tors. theta energy: -29.625
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -472.540858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.540858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.833256 (E_RNA)
where:
Base-Base interactions energy: -323.723
where: short stacking energy: -121.025
Base-Backbone interact. energy: -0.739
local terms energy: -148.371422
where:
bonds (distance) C4'-P energy: -25.614
bonds (distance) P-C4' energy: -27.327
flat angles C4'-P-C4' energy: -36.300
flat angles P-C4'-P energy: -19.775
tors. eta vs tors. theta energy: -39.355
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: 9
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -384.086631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.086631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.039934 (E_RNA)
where:
Base-Base interactions energy: -263.657
where: short stacking energy: -105.452
Base-Backbone interact. energy: 0.275
local terms energy: -125.658429
where:
bonds (distance) C4'-P energy: -24.493
bonds (distance) P-C4' energy: -28.239
flat angles C4'-P-C4' energy: -23.292
flat angles P-C4'-P energy: -17.070
tors. eta vs tors. theta energy: -32.564
Dist. restrs. and SS energy: 4.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -549.488053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.488053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.197124 (E_RNA)
where:
Base-Base interactions energy: -373.088
where: short stacking energy: -144.000
Base-Backbone interact. energy: -0.363
local terms energy: -176.745476
where:
bonds (distance) C4'-P energy: -35.633
bonds (distance) P-C4' energy: -35.587
flat angles C4'-P-C4' energy: -37.946
flat angles P-C4'-P energy: -24.652
tors. eta vs tors. theta energy: -42.928
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -545.706133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.706133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.377341 (E_RNA)
where:
Base-Base interactions energy: -382.789
where: short stacking energy: -154.818
Base-Backbone interact. energy: 1.320
local terms energy: -164.907982
where:
bonds (distance) C4'-P energy: -31.458
bonds (distance) P-C4' energy: -29.510
flat angles C4'-P-C4' energy: -32.812
flat angles P-C4'-P energy: -25.555
tors. eta vs tors. theta energy: -45.573
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: 8
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -521.180828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.180828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.640165 (E_RNA)
where:
Base-Base interactions energy: -362.846
where: short stacking energy: -158.220
Base-Backbone interact. energy: 1.153
local terms energy: -159.947646
where:
bonds (distance) C4'-P energy: -30.518
bonds (distance) P-C4' energy: -25.005
flat angles C4'-P-C4' energy: -35.778
flat angles P-C4'-P energy: -23.827
tors. eta vs tors. theta energy: -44.820
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -524.960398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.960398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.040387 (E_RNA)
where:
Base-Base interactions energy: -365.094
where: short stacking energy: -142.753
Base-Backbone interact. energy: -0.433
local terms energy: -159.513457
where:
bonds (distance) C4'-P energy: -24.629
bonds (distance) P-C4' energy: -31.427
flat angles C4'-P-C4' energy: -33.666
flat angles P-C4'-P energy: -27.684
tors. eta vs tors. theta energy: -42.108
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: 5, replica: 10
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -506.224486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.224486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.879967 (E_RNA)
where:
Base-Base interactions energy: -340.614
where: short stacking energy: -144.203
Base-Backbone interact. energy: -0.465
local terms energy: -165.800649
where:
bonds (distance) C4'-P energy: -30.612
bonds (distance) P-C4' energy: -30.982
flat angles C4'-P-C4' energy: -35.258
flat angles P-C4'-P energy: -23.656
tors. eta vs tors. theta energy: -45.293
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: 6, replica: 3
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -485.349955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.349955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.696395 (E_RNA)
where:
Base-Base interactions energy: -339.989
where: short stacking energy: -128.062
Base-Backbone interact. energy: -0.506
local terms energy: -145.200846
where:
bonds (distance) C4'-P energy: -26.492
bonds (distance) P-C4' energy: -31.448
flat angles C4'-P-C4' energy: -32.450
flat angles P-C4'-P energy: -14.974
tors. eta vs tors. theta energy: -39.837
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -496.695791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.695791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.099974 (E_RNA)
where:
Base-Base interactions energy: -340.096
where: short stacking energy: -140.946
Base-Backbone interact. energy: -2.078
local terms energy: -154.925260
where:
bonds (distance) C4'-P energy: -26.949
bonds (distance) P-C4' energy: -32.556
flat angles C4'-P-C4' energy: -36.268
flat angles P-C4'-P energy: -19.324
tors. eta vs tors. theta energy: -39.828
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -483.156946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.156946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.727081 (E_RNA)
where:
Base-Base interactions energy: -333.624
where: short stacking energy: -134.944
Base-Backbone interact. energy: -0.772
local terms energy: -149.330457
where:
bonds (distance) C4'-P energy: -25.605
bonds (distance) P-C4' energy: -27.528
flat angles C4'-P-C4' energy: -33.324
flat angles P-C4'-P energy: -22.438
tors. eta vs tors. theta energy: -40.435
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: 9, replica: 4
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -445.740290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.740290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.345397 (E_RNA)
where:
Base-Base interactions energy: -311.042
where: short stacking energy: -117.720
Base-Backbone interact. energy: -0.297
local terms energy: -135.006732
where:
bonds (distance) C4'-P energy: -24.506
bonds (distance) P-C4' energy: -29.420
flat angles C4'-P-C4' energy: -33.207
flat angles P-C4'-P energy: -16.317
tors. eta vs tors. theta energy: -31.557
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: 9
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -412.115577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.115577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.855233 (E_RNA)
where:
Base-Base interactions energy: -290.541
where: short stacking energy: -116.167
Base-Backbone interact. energy: -0.617
local terms energy: -121.697195
where:
bonds (distance) C4'-P energy: -21.902
bonds (distance) P-C4' energy: -22.849
flat angles C4'-P-C4' energy: -23.041
flat angles P-C4'-P energy: -21.474
tors. eta vs tors. theta energy: -32.432
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -555.324938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.324938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.671600 (E_RNA)
where:
Base-Base interactions energy: -387.439
where: short stacking energy: -153.047
Base-Backbone interact. energy: -0.771
local terms energy: -167.461378
where:
bonds (distance) C4'-P energy: -29.761
bonds (distance) P-C4' energy: -34.484
flat angles C4'-P-C4' energy: -33.708
flat angles P-C4'-P energy: -22.896
tors. eta vs tors. theta energy: -46.611
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: 1
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -545.658626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.658626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.484779 (E_RNA)
where:
Base-Base interactions energy: -377.091
where: short stacking energy: -160.218
Base-Backbone interact. energy: -0.751
local terms energy: -168.643457
where:
bonds (distance) C4'-P energy: -36.550
bonds (distance) P-C4' energy: -30.804
flat angles C4'-P-C4' energy: -33.116
flat angles P-C4'-P energy: -22.137
tors. eta vs tors. theta energy: -46.036
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -518.735255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.735255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.288975 (E_RNA)
where:
Base-Base interactions energy: -351.711
where: short stacking energy: -133.982
Base-Backbone interact. energy: -0.584
local terms energy: -166.993562
where:
bonds (distance) C4'-P energy: -33.980
bonds (distance) P-C4' energy: -32.181
flat angles C4'-P-C4' energy: -34.305
flat angles P-C4'-P energy: -20.875
tors. eta vs tors. theta energy: -45.652
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: 8
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -518.926723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.926723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.319791 (E_RNA)
where:
Base-Base interactions energy: -350.006
where: short stacking energy: -144.244
Base-Backbone interact. energy: -0.681
local terms energy: -168.633111
where:
bonds (distance) C4'-P energy: -31.296
bonds (distance) P-C4' energy: -35.140
flat angles C4'-P-C4' energy: -37.907
flat angles P-C4'-P energy: -24.698
tors. eta vs tors. theta energy: -39.593
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -511.603827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.603827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.205540 (E_RNA)
where:
Base-Base interactions energy: -338.039
where: short stacking energy: -142.095
Base-Backbone interact. energy: 0.919
local terms energy: -175.085542
where:
bonds (distance) C4'-P energy: -33.564
bonds (distance) P-C4' energy: -34.950
flat angles C4'-P-C4' energy: -38.910
flat angles P-C4'-P energy: -24.597
tors. eta vs tors. theta energy: -43.065
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -480.590211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.590211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.245352 (E_RNA)
where:
Base-Base interactions energy: -330.086
where: short stacking energy: -142.577
Base-Backbone interact. energy: -0.909
local terms energy: -150.249994
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -28.561
flat angles C4'-P-C4' energy: -32.330
flat angles P-C4'-P energy: -20.818
tors. eta vs tors. theta energy: -43.354
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -481.229488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.229488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.191096 (E_RNA)
where:
Base-Base interactions energy: -318.183
where: short stacking energy: -123.261
Base-Backbone interact. energy: 0.460
local terms energy: -164.468229
where:
bonds (distance) C4'-P energy: -30.441
bonds (distance) P-C4' energy: -32.162
flat angles C4'-P-C4' energy: -36.642
flat angles P-C4'-P energy: -23.301
tors. eta vs tors. theta energy: -41.922
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: 8, replica: 5
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -477.077755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.077755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.538689 (E_RNA)
where:
Base-Base interactions energy: -323.663
where: short stacking energy: -120.236
Base-Backbone interact. energy: 0.143
local terms energy: -154.018439
where:
bonds (distance) C4'-P energy: -25.901
bonds (distance) P-C4' energy: -31.212
flat angles C4'-P-C4' energy: -31.087
flat angles P-C4'-P energy: -21.422
tors. eta vs tors. theta energy: -44.397
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -442.520463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.520463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.741989 (E_RNA)
where:
Base-Base interactions energy: -298.266
where: short stacking energy: -110.665
Base-Backbone interact. energy: -0.492
local terms energy: -143.984422
where:
bonds (distance) C4'-P energy: -30.473
bonds (distance) P-C4' energy: -26.281
flat angles C4'-P-C4' energy: -31.753
flat angles P-C4'-P energy: -24.980
tors. eta vs tors. theta energy: -30.497
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -446.129728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.129728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.879591 (E_RNA)
where:
Base-Base interactions energy: -310.708
where: short stacking energy: -124.800
Base-Backbone interact. energy: 1.017
local terms energy: -138.188603
where:
bonds (distance) C4'-P energy: -29.764
bonds (distance) P-C4' energy: -28.558
flat angles C4'-P-C4' energy: -29.269
flat angles P-C4'-P energy: -16.184
tors. eta vs tors. theta energy: -34.413
Dist. restrs. and SS energy: 1.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -554.935575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.935575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.335524 (E_RNA)
where:
Base-Base interactions energy: -377.203
where: short stacking energy: -153.643
Base-Backbone interact. energy: -0.418
local terms energy: -177.713998
where:
bonds (distance) C4'-P energy: -32.065
bonds (distance) P-C4' energy: -35.936
flat angles C4'-P-C4' energy: -37.740
flat angles P-C4'-P energy: -24.818
tors. eta vs tors. theta energy: -47.155
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: 7
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -550.108105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.108105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.720769 (E_RNA)
where:
Base-Base interactions energy: -378.637
where: short stacking energy: -147.849
Base-Backbone interact. energy: -0.777
local terms energy: -171.307585
where:
bonds (distance) C4'-P energy: -33.944
bonds (distance) P-C4' energy: -33.050
flat angles C4'-P-C4' energy: -35.806
flat angles P-C4'-P energy: -23.741
tors. eta vs tors. theta energy: -44.766
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -527.495320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.495320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.918205 (E_RNA)
where:
Base-Base interactions energy: -359.556
where: short stacking energy: -148.836
Base-Backbone interact. energy: -1.533
local terms energy: -166.829058
where:
bonds (distance) C4'-P energy: -29.178
bonds (distance) P-C4' energy: -35.447
flat angles C4'-P-C4' energy: -35.479
flat angles P-C4'-P energy: -22.775
tors. eta vs tors. theta energy: -43.951
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -522.145919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.145919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.500791 (E_RNA)
where:
Base-Base interactions energy: -359.273
where: short stacking energy: -141.019
Base-Backbone interact. energy: -0.950
local terms energy: -162.277534
where:
bonds (distance) C4'-P energy: -28.082
bonds (distance) P-C4' energy: -29.402
flat angles C4'-P-C4' energy: -35.792
flat angles P-C4'-P energy: -22.224
tors. eta vs tors. theta energy: -46.777
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: 51
Temperature: 1.100000
Total energy: -496.815615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.815615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.063745 (E_RNA)
where:
Base-Base interactions energy: -343.185
where: short stacking energy: -135.895
Base-Backbone interact. energy: -1.197
local terms energy: -152.681652
where:
bonds (distance) C4'-P energy: -31.565
bonds (distance) P-C4' energy: -29.628
flat angles C4'-P-C4' energy: -33.379
flat angles P-C4'-P energy: -18.518
tors. eta vs tors. theta energy: -39.591
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: 10
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -487.372282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.372282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.816282 (E_RNA)
where:
Base-Base interactions energy: -333.856
where: short stacking energy: -139.697
Base-Backbone interact. energy: -0.304
local terms energy: -153.655466
where:
bonds (distance) C4'-P energy: -26.539
bonds (distance) P-C4' energy: -33.299
flat angles C4'-P-C4' energy: -34.695
flat angles P-C4'-P energy: -17.844
tors. eta vs tors. theta energy: -41.278
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: 7, replica: 6
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -475.477439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.477439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.848776 (E_RNA)
where:
Base-Base interactions energy: -331.419
where: short stacking energy: -133.943
Base-Backbone interact. energy: -0.121
local terms energy: -145.308511
where:
bonds (distance) C4'-P energy: -23.003
bonds (distance) P-C4' energy: -28.472
flat angles C4'-P-C4' energy: -34.016
flat angles P-C4'-P energy: -23.356
tors. eta vs tors. theta energy: -36.461
Dist. restrs. and SS energy: 1.371 (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: 5
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -507.718582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.718582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.281815 (E_RNA)
where:
Base-Base interactions energy: -351.070
where: short stacking energy: -143.184
Base-Backbone interact. energy: -0.292
local terms energy: -156.919513
where:
bonds (distance) C4'-P energy: -32.530
bonds (distance) P-C4' energy: -37.036
flat angles C4'-P-C4' energy: -24.310
flat angles P-C4'-P energy: -20.089
tors. eta vs tors. theta energy: -42.955
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: 9, replica: 4
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -444.173003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.173003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.897307 (E_RNA)
where:
Base-Base interactions energy: -316.439
where: short stacking energy: -127.760
Base-Backbone interact. energy: -0.022
local terms energy: -128.435695
where:
bonds (distance) C4'-P energy: -18.438
bonds (distance) P-C4' energy: -25.506
flat angles C4'-P-C4' energy: -30.405
flat angles P-C4'-P energy: -21.681
tors. eta vs tors. theta energy: -32.406
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -455.455042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.455042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.294687 (E_RNA)
where:
Base-Base interactions energy: -335.978
where: short stacking energy: -140.500
Base-Backbone interact. energy: -0.407
local terms energy: -119.910180
where:
bonds (distance) C4'-P energy: -19.514
bonds (distance) P-C4' energy: -11.933
flat angles C4'-P-C4' energy: -26.228
flat angles P-C4'-P energy: -21.166
tors. eta vs tors. theta energy: -41.070
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -559.428282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.428282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.771231 (E_RNA)
where:
Base-Base interactions energy: -376.699
where: short stacking energy: -150.392
Base-Backbone interact. energy: -0.509
local terms energy: -182.563015
where:
bonds (distance) C4'-P energy: -35.169
bonds (distance) P-C4' energy: -40.405
flat angles C4'-P-C4' energy: -37.466
flat angles P-C4'-P energy: -25.266
tors. eta vs tors. theta energy: -44.257
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: 7
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -540.477278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.477278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.038271 (E_RNA)
where:
Base-Base interactions energy: -371.993
where: short stacking energy: -147.698
Base-Backbone interact. energy: 1.287
local terms energy: -170.332413
where:
bonds (distance) C4'-P energy: -35.395
bonds (distance) P-C4' energy: -34.925
flat angles C4'-P-C4' energy: -31.953
flat angles P-C4'-P energy: -23.244
tors. eta vs tors. theta energy: -44.816
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: 3
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -542.004347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.004347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.104442 (E_RNA)
where:
Base-Base interactions energy: -381.773
where: short stacking energy: -156.848
Base-Backbone interact. energy: 1.095
local terms energy: -161.426376
where:
bonds (distance) C4'-P energy: -22.251
bonds (distance) P-C4' energy: -34.492
flat angles C4'-P-C4' energy: -34.081
flat angles P-C4'-P energy: -26.242
tors. eta vs tors. theta energy: -44.361
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: 4, replica: 1
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -524.317254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.317254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.626634 (E_RNA)
where:
Base-Base interactions energy: -363.744
where: short stacking energy: -144.592
Base-Backbone interact. energy: -0.433
local terms energy: -160.449048
where:
bonds (distance) C4'-P energy: -35.340
bonds (distance) P-C4' energy: -29.054
flat angles C4'-P-C4' energy: -36.840
flat angles P-C4'-P energy: -16.694
tors. eta vs tors. theta energy: -42.521
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -489.674847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.674847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.880033 (E_RNA)
where:
Base-Base interactions energy: -343.385
where: short stacking energy: -142.937
Base-Backbone interact. energy: 0.486
local terms energy: -146.981343
where:
bonds (distance) C4'-P energy: -32.397
bonds (distance) P-C4' energy: -29.472
flat angles C4'-P-C4' energy: -28.723
flat angles P-C4'-P energy: -15.216
tors. eta vs tors. theta energy: -41.173
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: 8
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -479.717481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.717481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.397881 (E_RNA)
where:
Base-Base interactions energy: -326.001
where: short stacking energy: -141.293
Base-Backbone interact. energy: 0.949
local terms energy: -155.346424
where:
bonds (distance) C4'-P energy: -29.619
bonds (distance) P-C4' energy: -30.441
flat angles C4'-P-C4' energy: -31.417
flat angles P-C4'-P energy: -24.872
tors. eta vs tors. theta energy: -38.997
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: 5
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -501.443529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.443529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.774008 (E_RNA)
where:
Base-Base interactions energy: -341.145
where: short stacking energy: -142.171
Base-Backbone interact. energy: -0.497
local terms energy: -160.132754
where:
bonds (distance) C4'-P energy: -26.778
bonds (distance) P-C4' energy: -33.069
flat angles C4'-P-C4' energy: -39.419
flat angles P-C4'-P energy: -20.683
tors. eta vs tors. theta energy: -40.185
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: 6
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -487.440861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.440861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.020488 (E_RNA)
where:
Base-Base interactions energy: -334.062
where: short stacking energy: -137.137
Base-Backbone interact. energy: -0.973
local terms energy: -152.985650
where:
bonds (distance) C4'-P energy: -28.693
bonds (distance) P-C4' energy: -25.431
flat angles C4'-P-C4' energy: -34.347
flat angles P-C4'-P energy: -25.589
tors. eta vs tors. theta energy: -38.926
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: 9
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -457.728310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.728310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.662081 (E_RNA)
where:
Base-Base interactions energy: -315.706
where: short stacking energy: -135.274
Base-Backbone interact. energy: -0.096
local terms energy: -142.859748
where:
bonds (distance) C4'-P energy: -28.964
bonds (distance) P-C4' energy: -33.145
flat angles C4'-P-C4' energy: -27.007
flat angles P-C4'-P energy: -18.105
tors. eta vs tors. theta energy: -35.640
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: 4
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -449.599402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.599402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.770741 (E_RNA)
where:
Base-Base interactions energy: -303.391
where: short stacking energy: -126.196
Base-Backbone interact. energy: -0.397
local terms energy: -146.982424
where:
bonds (distance) C4'-P energy: -22.030
bonds (distance) P-C4' energy: -37.369
flat angles C4'-P-C4' energy: -29.019
flat angles P-C4'-P energy: -20.938
tors. eta vs tors. theta energy: -37.627
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -557.459749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.459749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.930649 (E_RNA)
where:
Base-Base interactions energy: -385.492
where: short stacking energy: -155.760
Base-Backbone interact. energy: 0.826
local terms energy: -173.264959
where:
bonds (distance) C4'-P energy: -32.620
bonds (distance) P-C4' energy: -33.108
flat angles C4'-P-C4' energy: -36.883
flat angles P-C4'-P energy: -22.020
tors. eta vs tors. theta energy: -48.634
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -553.884984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.884984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.426364 (E_RNA)
where:
Base-Base interactions energy: -386.274
where: short stacking energy: -164.808
Base-Backbone interact. energy: -1.574
local terms energy: -166.578720
where:
bonds (distance) C4'-P energy: -32.058
bonds (distance) P-C4' energy: -25.375
flat angles C4'-P-C4' energy: -36.758
flat angles P-C4'-P energy: -25.037
tors. eta vs tors. theta energy: -47.351
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: 7
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -533.186302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.186302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.476989 (E_RNA)
where:
Base-Base interactions energy: -372.226
where: short stacking energy: -153.868
Base-Backbone interact. energy: -0.189
local terms energy: -161.062270
where:
bonds (distance) C4'-P energy: -35.515
bonds (distance) P-C4' energy: -25.873
flat angles C4'-P-C4' energy: -32.787
flat angles P-C4'-P energy: -24.406
tors. eta vs tors. theta energy: -42.480
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: 4, replica: 10
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -500.818880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.818880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.320445 (E_RNA)
where:
Base-Base interactions energy: -342.812
where: short stacking energy: -141.294
Base-Backbone interact. energy: -0.533
local terms energy: -157.975642
where:
bonds (distance) C4'-P energy: -32.961
bonds (distance) P-C4' energy: -29.049
flat angles C4'-P-C4' energy: -35.522
flat angles P-C4'-P energy: -19.388
tors. eta vs tors. theta energy: -41.055
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: 1
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -491.030763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.030763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.550040 (E_RNA)
where:
Base-Base interactions energy: -324.512
where: short stacking energy: -136.108
Base-Backbone interact. energy: -0.647
local terms energy: -166.391885
where:
bonds (distance) C4'-P energy: -28.917
bonds (distance) P-C4' energy: -36.672
flat angles C4'-P-C4' energy: -30.345
flat angles P-C4'-P energy: -26.025
tors. eta vs tors. theta energy: -44.434
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -506.838184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.838184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.377127 (E_RNA)
where:
Base-Base interactions energy: -337.359
where: short stacking energy: -126.326
Base-Backbone interact. energy: -0.424
local terms energy: -169.593861
where:
bonds (distance) C4'-P energy: -36.463
bonds (distance) P-C4' energy: -37.884
flat angles C4'-P-C4' energy: -27.051
flat angles P-C4'-P energy: -25.878
tors. eta vs tors. theta energy: -42.317
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: 8
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -477.874496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.874496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.690623 (E_RNA)
where:
Base-Base interactions energy: -329.776
where: short stacking energy: -126.576
Base-Backbone interact. energy: -0.295
local terms energy: -148.619593
where:
bonds (distance) C4'-P energy: -27.897
bonds (distance) P-C4' energy: -23.482
flat angles C4'-P-C4' energy: -34.324
flat angles P-C4'-P energy: -26.227
tors. eta vs tors. theta energy: -36.690
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: 6
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -469.188911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.188911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.165549 (E_RNA)
where:
Base-Base interactions energy: -317.366
where: short stacking energy: -132.195
Base-Backbone interact. energy: -1.134
local terms energy: -151.665957
where:
bonds (distance) C4'-P energy: -36.723
bonds (distance) P-C4' energy: -26.709
flat angles C4'-P-C4' energy: -28.231
flat angles P-C4'-P energy: -21.134
tors. eta vs tors. theta energy: -38.869
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: 9
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -448.050357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.050357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.823857 (E_RNA)
where:
Base-Base interactions energy: -315.950
where: short stacking energy: -120.335
Base-Backbone interact. energy: -0.212
local terms energy: -132.661536
where:
bonds (distance) C4'-P energy: -31.606
bonds (distance) P-C4' energy: -20.176
flat angles C4'-P-C4' energy: -31.288
flat angles P-C4'-P energy: -10.518
tors. eta vs tors. theta energy: -39.074
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -444.576805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.576805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.280664 (E_RNA)
where:
Base-Base interactions energy: -312.351
where: short stacking energy: -127.711
Base-Backbone interact. energy: -0.403
local terms energy: -132.526953
where:
bonds (distance) C4'-P energy: -9.225
bonds (distance) P-C4' energy: -33.912
flat angles C4'-P-C4' energy: -31.505
flat angles P-C4'-P energy: -20.096
tors. eta vs tors. theta energy: -37.790
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -567.254643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.254643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.554640 (E_RNA)
where:
Base-Base interactions energy: -388.775
where: short stacking energy: -156.080
Base-Backbone interact. energy: -0.356
local terms energy: -178.423596
where:
bonds (distance) C4'-P energy: -33.370
bonds (distance) P-C4' energy: -27.723
flat angles C4'-P-C4' energy: -40.735
flat angles P-C4'-P energy: -26.334
tors. eta vs tors. theta energy: -50.261
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -529.803520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.803520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.055399 (E_RNA)
where:
Base-Base interactions energy: -353.743
where: short stacking energy: -146.503
Base-Backbone interact. energy: -0.195
local terms energy: -177.116800
where:
bonds (distance) C4'-P energy: -35.109
bonds (distance) P-C4' energy: -33.207
flat angles C4'-P-C4' energy: -37.685
flat angles P-C4'-P energy: -24.434
tors. eta vs tors. theta energy: -46.682
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -530.575327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.575327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.400675 (E_RNA)
where:
Base-Base interactions energy: -371.217
where: short stacking energy: -157.053
Base-Backbone interact. energy: -0.371
local terms energy: -159.812852
where:
bonds (distance) C4'-P energy: -29.358
bonds (distance) P-C4' energy: -30.461
flat angles C4'-P-C4' energy: -36.716
flat angles P-C4'-P energy: -20.019
tors. eta vs tors. theta energy: -43.259
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -504.949800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.949800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.647895 (E_RNA)
where:
Base-Base interactions energy: -342.694
where: short stacking energy: -140.550
Base-Backbone interact. energy: -0.214
local terms energy: -162.739631
where:
bonds (distance) C4'-P energy: -30.646
bonds (distance) P-C4' energy: -37.787
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -23.619
tors. eta vs tors. theta energy: -39.196
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -519.192153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.192153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.518933 (E_RNA)
where:
Base-Base interactions energy: -361.027
where: short stacking energy: -152.883
Base-Backbone interact. energy: -0.517
local terms energy: -158.974973
where:
bonds (distance) C4'-P energy: -31.155
bonds (distance) P-C4' energy: -26.950
flat angles C4'-P-C4' energy: -31.700
flat angles P-C4'-P energy: -23.057
tors. eta vs tors. theta energy: -46.114
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: 6, replica: 1
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -505.459335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.459335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.913549 (E_RNA)
where:
Base-Base interactions energy: -346.573
where: short stacking energy: -136.980
Base-Backbone interact. energy: -1.080
local terms energy: -158.260658
where:
bonds (distance) C4'-P energy: -27.965
bonds (distance) P-C4' energy: -28.088
flat angles C4'-P-C4' energy: -35.532
flat angles P-C4'-P energy: -21.015
tors. eta vs tors. theta energy: -45.660
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: 7, replica: 6
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -478.384140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.384140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.126280 (E_RNA)
where:
Base-Base interactions energy: -332.909
where: short stacking energy: -121.741
Base-Backbone interact. energy: -0.341
local terms energy: -145.876553
where:
bonds (distance) C4'-P energy: -33.349
bonds (distance) P-C4' energy: -30.552
flat angles C4'-P-C4' energy: -29.957
flat angles P-C4'-P energy: -17.719
tors. eta vs tors. theta energy: -34.300
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -482.407439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.407439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.138331 (E_RNA)
where:
Base-Base interactions energy: -331.963
where: short stacking energy: -137.755
Base-Backbone interact. energy: -0.275
local terms energy: -150.900409
where:
bonds (distance) C4'-P energy: -22.503
bonds (distance) P-C4' energy: -30.299
flat angles C4'-P-C4' energy: -38.472
flat angles P-C4'-P energy: -17.348
tors. eta vs tors. theta energy: -42.278
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: 9, replica: 4
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -436.186893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.186893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.012829 (E_RNA)
where:
Base-Base interactions energy: -315.338
where: short stacking energy: -130.886
Base-Backbone interact. energy: -0.216
local terms energy: -122.458624
where:
bonds (distance) C4'-P energy: -18.736
bonds (distance) P-C4' energy: -24.859
flat angles C4'-P-C4' energy: -25.126
flat angles P-C4'-P energy: -23.240
tors. eta vs tors. theta energy: -30.499
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -419.976714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.976714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.502650 (E_RNA)
where:
Base-Base interactions energy: -286.762
where: short stacking energy: -113.331
Base-Backbone interact. energy: 0.953
local terms energy: -134.693523
where:
bonds (distance) C4'-P energy: -23.621
bonds (distance) P-C4' energy: -34.048
flat angles C4'-P-C4' energy: -30.257
flat angles P-C4'-P energy: -18.070
tors. eta vs tors. theta energy: -28.697
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -571.372272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.372272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.608688 (E_RNA)
where:
Base-Base interactions energy: -390.520
where: short stacking energy: -156.719
Base-Backbone interact. energy: -0.175
local terms energy: -180.912968
where:
bonds (distance) C4'-P energy: -31.581
bonds (distance) P-C4' energy: -31.116
flat angles C4'-P-C4' energy: -36.120
flat angles P-C4'-P energy: -29.639
tors. eta vs tors. theta energy: -52.457
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -546.034095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.034095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.460788 (E_RNA)
where:
Base-Base interactions energy: -382.550
where: short stacking energy: -156.158
Base-Backbone interact. energy: -0.173
local terms energy: -163.737292
where:
bonds (distance) C4'-P energy: -34.005
bonds (distance) P-C4' energy: -27.092
flat angles C4'-P-C4' energy: -35.712
flat angles P-C4'-P energy: -21.219
tors. eta vs tors. theta energy: -45.709
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -529.270408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.270408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.946875 (E_RNA)
where:
Base-Base interactions energy: -363.920
where: short stacking energy: -148.578
Base-Backbone interact. energy: -0.539
local terms energy: -165.488132
where:
bonds (distance) C4'-P energy: -32.687
bonds (distance) P-C4' energy: -32.633
flat angles C4'-P-C4' energy: -35.804
flat angles P-C4'-P energy: -20.140
tors. eta vs tors. theta energy: -44.223
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -501.859762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.859762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.097725 (E_RNA)
where:
Base-Base interactions energy: -355.019
where: short stacking energy: -154.368
Base-Backbone interact. energy: 1.443
local terms energy: -148.521616
where:
bonds (distance) C4'-P energy: -29.060
bonds (distance) P-C4' energy: -29.718
flat angles C4'-P-C4' energy: -27.542
flat angles P-C4'-P energy: -21.122
tors. eta vs tors. theta energy: -41.079
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -508.595819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.595819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.010639 (E_RNA)
where:
Base-Base interactions energy: -344.905
where: short stacking energy: -141.161
Base-Backbone interact. energy: -0.390
local terms energy: -163.715713
where:
bonds (distance) C4'-P energy: -23.655
bonds (distance) P-C4' energy: -36.186
flat angles C4'-P-C4' energy: -35.786
flat angles P-C4'-P energy: -24.375
tors. eta vs tors. theta energy: -43.714
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -481.560325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.560325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.164346 (E_RNA)
where:
Base-Base interactions energy: -323.219
where: short stacking energy: -133.067
Base-Backbone interact. energy: -0.057
local terms energy: -158.888258
where:
bonds (distance) C4'-P energy: -25.857
bonds (distance) P-C4' energy: -29.908
flat angles C4'-P-C4' energy: -32.969
flat angles P-C4'-P energy: -27.804
tors. eta vs tors. theta energy: -42.350
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: 1
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -469.091091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.091091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.369880 (E_RNA)
where:
Base-Base interactions energy: -332.026
where: short stacking energy: -127.019
Base-Backbone interact. energy: 3.053
local terms energy: -140.396942
where:
bonds (distance) C4'-P energy: -20.963
bonds (distance) P-C4' energy: -24.539
flat angles C4'-P-C4' energy: -36.181
flat angles P-C4'-P energy: -24.636
tors. eta vs tors. theta energy: -34.077
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: 4
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -440.478808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.478808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.606787 (E_RNA)
where:
Base-Base interactions energy: -312.861
where: short stacking energy: -124.053
Base-Backbone interact. energy: -0.114
local terms energy: -128.632008
where:
bonds (distance) C4'-P energy: -25.294
bonds (distance) P-C4' energy: -24.821
flat angles C4'-P-C4' energy: -25.850
flat angles P-C4'-P energy: -15.183
tors. eta vs tors. theta energy: -37.484
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: 9, replica: 8
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -447.781855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.781855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.058754 (E_RNA)
where:
Base-Base interactions energy: -312.131
where: short stacking energy: -129.298
Base-Backbone interact. energy: 0.146
local terms energy: -136.073671
where:
bonds (distance) C4'-P energy: -17.336
bonds (distance) P-C4' energy: -24.355
flat angles C4'-P-C4' energy: -30.979
flat angles P-C4'-P energy: -26.984
tors. eta vs tors. theta energy: -36.419
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -455.376392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.376392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.060951 (E_RNA)
where:
Base-Base interactions energy: -323.858
where: short stacking energy: -127.528
Base-Backbone interact. energy: 0.893
local terms energy: -133.095347
where:
bonds (distance) C4'-P energy: -21.956
bonds (distance) P-C4' energy: -33.454
flat angles C4'-P-C4' energy: -29.245
flat angles P-C4'-P energy: -12.814
tors. eta vs tors. theta energy: -35.626
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -574.718989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.718989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.005493 (E_RNA)
where:
Base-Base interactions energy: -398.014
where: short stacking energy: -164.339
Base-Backbone interact. energy: -0.165
local terms energy: -176.825995
where:
bonds (distance) C4'-P energy: -34.352
bonds (distance) P-C4' energy: -32.785
flat angles C4'-P-C4' energy: -36.549
flat angles P-C4'-P energy: -22.193
tors. eta vs tors. theta energy: -50.948
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -542.742770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.742770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.772433 (E_RNA)
where:
Base-Base interactions energy: -368.342
where: short stacking energy: -148.999
Base-Backbone interact. energy: -1.837
local terms energy: -173.593898
where:
bonds (distance) C4'-P energy: -32.803
bonds (distance) P-C4' energy: -35.826
flat angles C4'-P-C4' energy: -35.877
flat angles P-C4'-P energy: -23.195
tors. eta vs tors. theta energy: -45.892
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: 3, replica: 7
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -547.844546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.844546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.667324 (E_RNA)
where:
Base-Base interactions energy: -376.889
where: short stacking energy: -157.119
Base-Backbone interact. energy: 0.865
local terms energy: -172.643770
where:
bonds (distance) C4'-P energy: -32.096
bonds (distance) P-C4' energy: -32.717
flat angles C4'-P-C4' energy: -35.226
flat angles P-C4'-P energy: -25.690
tors. eta vs tors. theta energy: -46.915
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -512.382187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.382187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.318835 (E_RNA)
where:
Base-Base interactions energy: -350.180
where: short stacking energy: -153.692
Base-Backbone interact. energy: -0.129
local terms energy: -163.009631
where:
bonds (distance) C4'-P energy: -24.943
bonds (distance) P-C4' energy: -32.824
flat angles C4'-P-C4' energy: -37.346
flat angles P-C4'-P energy: -21.030
tors. eta vs tors. theta energy: -46.866
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: 5, replica: 6
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -502.674290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.674290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.960660 (E_RNA)
where:
Base-Base interactions energy: -343.287
where: short stacking energy: -145.622
Base-Backbone interact. energy: -0.392
local terms energy: -159.281752
where:
bonds (distance) C4'-P energy: -19.000
bonds (distance) P-C4' energy: -35.435
flat angles C4'-P-C4' energy: -34.749
flat angles P-C4'-P energy: -26.784
tors. eta vs tors. theta energy: -43.315
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: 10
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -483.162651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.162651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.137920 (E_RNA)
where:
Base-Base interactions energy: -334.580
where: short stacking energy: -139.797
Base-Backbone interact. energy: -0.486
local terms energy: -150.072377
where:
bonds (distance) C4'-P energy: -24.634
bonds (distance) P-C4' energy: -33.065
flat angles C4'-P-C4' energy: -31.140
flat angles P-C4'-P energy: -22.800
tors. eta vs tors. theta energy: -38.433
Dist. restrs. and SS energy: 1.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -450.541280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.541280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.137217 (E_RNA)
where:
Base-Base interactions energy: -310.766
where: short stacking energy: -124.221
Base-Backbone interact. energy: -0.547
local terms energy: -139.823691
where:
bonds (distance) C4'-P energy: -30.712
bonds (distance) P-C4' energy: -19.918
flat angles C4'-P-C4' energy: -36.156
flat angles P-C4'-P energy: -22.636
tors. eta vs tors. theta energy: -30.401
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -476.732291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.732291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.969136 (E_RNA)
where:
Base-Base interactions energy: -325.699
where: short stacking energy: -127.565
Base-Backbone interact. energy: 0.366
local terms energy: -151.636447
where:
bonds (distance) C4'-P energy: -29.941
bonds (distance) P-C4' energy: -35.760
flat angles C4'-P-C4' energy: -34.281
flat angles P-C4'-P energy: -15.338
tors. eta vs tors. theta energy: -36.316
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: 8
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -447.919752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.919752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.640840 (E_RNA)
where:
Base-Base interactions energy: -314.259
where: short stacking energy: -119.500
Base-Backbone interact. energy: 2.213
local terms energy: -136.595052
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -31.247
flat angles C4'-P-C4' energy: -28.417
flat angles P-C4'-P energy: -16.451
tors. eta vs tors. theta energy: -33.958
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: 10, replica: 9
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -448.510116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.510116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.674475 (E_RNA)
where:
Base-Base interactions energy: -309.427
where: short stacking energy: -116.834
Base-Backbone interact. energy: -1.476
local terms energy: -138.771471
where:
bonds (distance) C4'-P energy: -25.931
bonds (distance) P-C4' energy: -27.827
flat angles C4'-P-C4' energy: -26.208
flat angles P-C4'-P energy: -18.653
tors. eta vs tors. theta energy: -40.152
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -572.541957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.541957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.528540 (E_RNA)
where:
Base-Base interactions energy: -389.900
where: short stacking energy: -156.782
Base-Backbone interact. energy: -0.385
local terms energy: -183.243330
where:
bonds (distance) C4'-P energy: -37.660
bonds (distance) P-C4' energy: -38.751
flat angles C4'-P-C4' energy: -36.443
flat angles P-C4'-P energy: -22.434
tors. eta vs tors. theta energy: -47.955
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: 2, replica: 7
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -545.726597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.726597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.457245 (E_RNA)
where:
Base-Base interactions energy: -374.409
where: short stacking energy: -146.969
Base-Backbone interact. energy: -0.204
local terms energy: -171.844308
where:
bonds (distance) C4'-P energy: -36.307
bonds (distance) P-C4' energy: -36.892
flat angles C4'-P-C4' energy: -35.873
flat angles P-C4'-P energy: -21.287
tors. eta vs tors. theta energy: -41.486
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: 3
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -543.635456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.635456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.782514 (E_RNA)
where:
Base-Base interactions energy: -381.060
where: short stacking energy: -159.668
Base-Backbone interact. energy: -0.290
local terms energy: -162.432905
where:
bonds (distance) C4'-P energy: -34.064
bonds (distance) P-C4' energy: -28.710
flat angles C4'-P-C4' energy: -34.012
flat angles P-C4'-P energy: -19.994
tors. eta vs tors. theta energy: -45.653
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -519.756783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.756783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.153130 (E_RNA)
where:
Base-Base interactions energy: -347.030
where: short stacking energy: -146.930
Base-Backbone interact. energy: -0.278
local terms energy: -172.845406
where:
bonds (distance) C4'-P energy: -33.111
bonds (distance) P-C4' energy: -32.285
flat angles C4'-P-C4' energy: -36.473
flat angles P-C4'-P energy: -24.882
tors. eta vs tors. theta energy: -46.094
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: 6
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -496.371803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.371803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.020373 (E_RNA)
where:
Base-Base interactions energy: -339.532
where: short stacking energy: -139.223
Base-Backbone interact. energy: -0.135
local terms energy: -157.353297
where:
bonds (distance) C4'-P energy: -29.007
bonds (distance) P-C4' energy: -28.520
flat angles C4'-P-C4' energy: -31.702
flat angles P-C4'-P energy: -21.179
tors. eta vs tors. theta energy: -46.945
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -486.373763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.373763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.655800 (E_RNA)
where:
Base-Base interactions energy: -340.487
where: short stacking energy: -139.334
Base-Backbone interact. energy: -0.543
local terms energy: -145.626089
where:
bonds (distance) C4'-P energy: -17.028
bonds (distance) P-C4' energy: -27.752
flat angles C4'-P-C4' energy: -35.826
flat angles P-C4'-P energy: -22.288
tors. eta vs tors. theta energy: -42.731
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -456.980496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.980496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.506312 (E_RNA)
where:
Base-Base interactions energy: -326.698
where: short stacking energy: -128.127
Base-Backbone interact. energy: 1.932
local terms energy: -132.740352
where:
bonds (distance) C4'-P energy: -27.678
bonds (distance) P-C4' energy: -22.784
flat angles C4'-P-C4' energy: -24.866
flat angles P-C4'-P energy: -18.775
tors. eta vs tors. theta energy: -38.638
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: 8
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -445.682955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.682955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.331944 (E_RNA)
where:
Base-Base interactions energy: -315.679
where: short stacking energy: -130.261
Base-Backbone interact. energy: -1.273
local terms energy: -129.379818
where:
bonds (distance) C4'-P energy: -27.870
bonds (distance) P-C4' energy: -24.601
flat angles C4'-P-C4' energy: -31.959
flat angles P-C4'-P energy: -17.391
tors. eta vs tors. theta energy: -27.559
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: 9, replica: 1
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -453.177420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.177420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.817479 (E_RNA)
where:
Base-Base interactions energy: -314.569
where: short stacking energy: -123.569
Base-Backbone interact. energy: 2.453
local terms energy: -141.701806
where:
bonds (distance) C4'-P energy: -29.434
bonds (distance) P-C4' energy: -29.000
flat angles C4'-P-C4' energy: -28.031
flat angles P-C4'-P energy: -17.594
tors. eta vs tors. theta energy: -37.644
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: 10, replica: 9
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -465.832771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.832771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.182011 (E_RNA)
where:
Base-Base interactions energy: -315.495
where: short stacking energy: -130.660
Base-Backbone interact. energy: 1.752
local terms energy: -152.439336
where:
bonds (distance) C4'-P energy: -24.525
bonds (distance) P-C4' energy: -31.634
flat angles C4'-P-C4' energy: -25.963
flat angles P-C4'-P energy: -27.275
tors. eta vs tors. theta energy: -43.043
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: 1, replica: 7
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -553.404987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.404987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.784720 (E_RNA)
where:
Base-Base interactions energy: -375.336
where: short stacking energy: -151.099
Base-Backbone interact. energy: -0.196
local terms energy: -178.252195
where:
bonds (distance) C4'-P energy: -33.188
bonds (distance) P-C4' energy: -33.546
flat angles C4'-P-C4' energy: -38.959
flat angles P-C4'-P energy: -26.588
tors. eta vs tors. theta energy: -45.971
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: 2
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -568.118735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.118735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.033912 (E_RNA)
where:
Base-Base interactions energy: -390.062
where: short stacking energy: -157.380
Base-Backbone interact. energy: 0.150
local terms energy: -179.122272
where:
bonds (distance) C4'-P energy: -31.623
bonds (distance) P-C4' energy: -34.834
flat angles C4'-P-C4' energy: -35.268
flat angles P-C4'-P energy: -25.779
tors. eta vs tors. theta energy: -51.619
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: 3, replica: 5
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -525.505333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.505333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.315228 (E_RNA)
where:
Base-Base interactions energy: -354.161
where: short stacking energy: -151.177
Base-Backbone interact. energy: -0.194
local terms energy: -171.960385
where:
bonds (distance) C4'-P energy: -30.628
bonds (distance) P-C4' energy: -37.987
flat angles C4'-P-C4' energy: -31.098
flat angles P-C4'-P energy: -21.776
tors. eta vs tors. theta energy: -50.471
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: 4, replica: 3
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -536.017129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.017129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.641121 (E_RNA)
where:
Base-Base interactions energy: -364.422
where: short stacking energy: -157.356
Base-Backbone interact. energy: -0.854
local terms energy: -171.364349
where:
bonds (distance) C4'-P energy: -28.941
bonds (distance) P-C4' energy: -35.035
flat angles C4'-P-C4' energy: -37.216
flat angles P-C4'-P energy: -21.113
tors. eta vs tors. theta energy: -49.060
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: 5, replica: 10
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -514.877517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.877517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.294283 (E_RNA)
where:
Base-Base interactions energy: -361.571
where: short stacking energy: -157.139
Base-Backbone interact. energy: 0.245
local terms energy: -153.968250
where:
bonds (distance) C4'-P energy: -31.197
bonds (distance) P-C4' energy: -23.744
flat angles C4'-P-C4' energy: -32.881
flat angles P-C4'-P energy: -20.005
tors. eta vs tors. theta energy: -46.141
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -484.071232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.071232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.545306 (E_RNA)
where:
Base-Base interactions energy: -333.724
where: short stacking energy: -139.180
Base-Backbone interact. energy: -0.485
local terms energy: -150.336864
where:
bonds (distance) C4'-P energy: -27.251
bonds (distance) P-C4' energy: -35.421
flat angles C4'-P-C4' energy: -36.850
flat angles P-C4'-P energy: -18.446
tors. eta vs tors. theta energy: -32.369
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -468.077245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.077245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.497872 (E_RNA)
where:
Base-Base interactions energy: -313.499
where: short stacking energy: -132.295
Base-Backbone interact. energy: 0.057
local terms energy: -155.056049
where:
bonds (distance) C4'-P energy: -29.175
bonds (distance) P-C4' energy: -36.022
flat angles C4'-P-C4' energy: -29.347
flat angles P-C4'-P energy: -22.374
tors. eta vs tors. theta energy: -38.138
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -475.392005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.392005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.666385 (E_RNA)
where:
Base-Base interactions energy: -334.603
where: short stacking energy: -131.873
Base-Backbone interact. energy: -0.106
local terms energy: -140.957938
where:
bonds (distance) C4'-P energy: -22.253
bonds (distance) P-C4' energy: -30.243
flat angles C4'-P-C4' energy: -29.873
flat angles P-C4'-P energy: -17.921
tors. eta vs tors. theta energy: -40.668
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: 9
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -473.918301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.918301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.565751 (E_RNA)
where:
Base-Base interactions energy: -322.786
where: short stacking energy: -127.448
Base-Backbone interact. energy: -1.502
local terms energy: -150.277177
where:
bonds (distance) C4'-P energy: -32.974
bonds (distance) P-C4' energy: -29.952
flat angles C4'-P-C4' energy: -30.321
flat angles P-C4'-P energy: -18.335
tors. eta vs tors. theta energy: -38.696
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -451.506201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.506201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.627313 (E_RNA)
where:
Base-Base interactions energy: -310.253
where: short stacking energy: -131.365
Base-Backbone interact. energy: -0.960
local terms energy: -141.413978
where:
bonds (distance) C4'-P energy: -18.262
bonds (distance) P-C4' energy: -33.245
flat angles C4'-P-C4' energy: -38.225
flat angles P-C4'-P energy: -9.599
tors. eta vs tors. theta energy: -42.082
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -563.994260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.994260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.275841 (E_RNA)
where:
Base-Base interactions energy: -387.847
where: short stacking energy: -154.393
Base-Backbone interact. energy: 0.337
local terms energy: -176.765851
where:
bonds (distance) C4'-P energy: -36.612
bonds (distance) P-C4' energy: -32.834
flat angles C4'-P-C4' energy: -37.645
flat angles P-C4'-P energy: -25.953
tors. eta vs tors. theta energy: -43.722
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: 2
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -558.217415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.217415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.473157 (E_RNA)
where:
Base-Base interactions energy: -381.822
where: short stacking energy: -154.044
Base-Backbone interact. energy: -0.145
local terms energy: -176.506458
where:
bonds (distance) C4'-P energy: -37.145
bonds (distance) P-C4' energy: -30.326
flat angles C4'-P-C4' energy: -36.170
flat angles P-C4'-P energy: -23.100
tors. eta vs tors. theta energy: -49.765
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: 5
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -530.924361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.924361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.191431 (E_RNA)
where:
Base-Base interactions energy: -357.806
where: short stacking energy: -152.190
Base-Backbone interact. energy: -0.034
local terms energy: -173.351574
where:
bonds (distance) C4'-P energy: -33.403
bonds (distance) P-C4' energy: -31.936
flat angles C4'-P-C4' energy: -37.831
flat angles P-C4'-P energy: -22.350
tors. eta vs tors. theta energy: -47.832
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -510.928273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.928273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.320249 (E_RNA)
where:
Base-Base interactions energy: -358.537
where: short stacking energy: -148.871
Base-Backbone interact. energy: 2.774
local terms energy: -155.557404
where:
bonds (distance) C4'-P energy: -33.266
bonds (distance) P-C4' energy: -29.672
flat angles C4'-P-C4' energy: -34.736
flat angles P-C4'-P energy: -13.667
tors. eta vs tors. theta energy: -44.217
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: 59
Temperature: 1.100000
Total energy: -526.544547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.544547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.060499 (E_RNA)
where:
Base-Base interactions energy: -349.458
where: short stacking energy: -147.349
Base-Backbone interact. energy: -0.570
local terms energy: -177.032631
where:
bonds (distance) C4'-P energy: -29.556
bonds (distance) P-C4' energy: -37.698
flat angles C4'-P-C4' energy: -37.496
flat angles P-C4'-P energy: -23.126
tors. eta vs tors. theta energy: -49.157
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -470.327539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.327539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.955035 (E_RNA)
where:
Base-Base interactions energy: -325.417
where: short stacking energy: -131.306
Base-Backbone interact. energy: -0.280
local terms energy: -146.258335
where:
bonds (distance) C4'-P energy: -27.399
bonds (distance) P-C4' energy: -26.660
flat angles C4'-P-C4' energy: -30.013
flat angles P-C4'-P energy: -20.210
tors. eta vs tors. theta energy: -41.977
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: 7, replica: 8
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -476.309152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.309152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.447493 (E_RNA)
where:
Base-Base interactions energy: -328.301
where: short stacking energy: -145.025
Base-Backbone interact. energy: -0.358
local terms energy: -148.788821
where:
bonds (distance) C4'-P energy: -24.497
bonds (distance) P-C4' energy: -37.361
flat angles C4'-P-C4' energy: -31.649
flat angles P-C4'-P energy: -17.818
tors. eta vs tors. theta energy: -37.464
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: 8, replica: 9
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -492.190166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.190166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.625940 (E_RNA)
where:
Base-Base interactions energy: -336.343
where: short stacking energy: -126.315
Base-Backbone interact. energy: 0.247
local terms energy: -156.529820
where:
bonds (distance) C4'-P energy: -30.391
bonds (distance) P-C4' energy: -28.603
flat angles C4'-P-C4' energy: -30.289
flat angles P-C4'-P energy: -23.100
tors. eta vs tors. theta energy: -44.147
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -460.318696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.318696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.517966 (E_RNA)
where:
Base-Base interactions energy: -321.515
where: short stacking energy: -132.459
Base-Backbone interact. energy: -0.376
local terms energy: -139.626778
where:
bonds (distance) C4'-P energy: -17.893
bonds (distance) P-C4' energy: -32.260
flat angles C4'-P-C4' energy: -33.541
flat angles P-C4'-P energy: -18.453
tors. eta vs tors. theta energy: -37.479
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -453.875306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.875306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.075421 (E_RNA)
where:
Base-Base interactions energy: -321.626
where: short stacking energy: -125.315
Base-Backbone interact. energy: 0.243
local terms energy: -133.692427
where:
bonds (distance) C4'-P energy: -25.860
bonds (distance) P-C4' energy: -20.256
flat angles C4'-P-C4' energy: -30.232
flat angles P-C4'-P energy: -19.925
tors. eta vs tors. theta energy: -37.420
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -566.402885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.402885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.902996 (E_RNA)
where:
Base-Base interactions energy: -382.696
where: short stacking energy: -157.297
Base-Backbone interact. energy: -0.552
local terms energy: -183.655368
where:
bonds (distance) C4'-P energy: -36.086
bonds (distance) P-C4' energy: -37.113
flat angles C4'-P-C4' energy: -38.376
flat angles P-C4'-P energy: -24.235
tors. eta vs tors. theta energy: -47.845
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -557.774675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.774675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.335422 (E_RNA)
where:
Base-Base interactions energy: -393.557
where: short stacking energy: -161.422
Base-Backbone interact. energy: 1.181
local terms energy: -165.958655
where:
bonds (distance) C4'-P energy: -26.890
bonds (distance) P-C4' energy: -30.806
flat angles C4'-P-C4' energy: -36.722
flat angles P-C4'-P energy: -22.866
tors. eta vs tors. theta energy: -48.674
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -519.825122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.825122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.112714 (E_RNA)
where:
Base-Base interactions energy: -349.863
where: short stacking energy: -142.287
Base-Backbone interact. energy: 0.341
local terms energy: -170.590280
where:
bonds (distance) C4'-P energy: -40.520
bonds (distance) P-C4' energy: -32.081
flat angles C4'-P-C4' energy: -36.177
flat angles P-C4'-P energy: -18.876
tors. eta vs tors. theta energy: -42.937
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -510.619674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.619674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.140055 (E_RNA)
where:
Base-Base interactions energy: -343.257
where: short stacking energy: -135.702
Base-Backbone interact. energy: -0.953
local terms energy: -166.930014
where:
bonds (distance) C4'-P energy: -30.086
bonds (distance) P-C4' energy: -35.273
flat angles C4'-P-C4' energy: -35.882
flat angles P-C4'-P energy: -24.556
tors. eta vs tors. theta energy: -41.133
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: 5, replica: 3
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -512.587683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.587683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.123048 (E_RNA)
where:
Base-Base interactions energy: -348.893
where: short stacking energy: -140.713
Base-Backbone interact. energy: -1.009
local terms energy: -163.220818
where:
bonds (distance) C4'-P energy: -28.555
bonds (distance) P-C4' energy: -34.231
flat angles C4'-P-C4' energy: -27.801
flat angles P-C4'-P energy: -24.724
tors. eta vs tors. theta energy: -47.910
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -492.690670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.690670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.912625 (E_RNA)
where:
Base-Base interactions energy: -338.596
where: short stacking energy: -147.762
Base-Backbone interact. energy: -0.193
local terms energy: -154.122946
where:
bonds (distance) C4'-P energy: -27.476
bonds (distance) P-C4' energy: -25.928
flat angles C4'-P-C4' energy: -33.826
flat angles P-C4'-P energy: -19.950
tors. eta vs tors. theta energy: -46.943
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: 8
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -466.317123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.317123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.533672 (E_RNA)
where:
Base-Base interactions energy: -309.912
where: short stacking energy: -130.449
Base-Backbone interact. energy: 0.894
local terms energy: -157.515584
where:
bonds (distance) C4'-P energy: -31.486
bonds (distance) P-C4' energy: -29.879
flat angles C4'-P-C4' energy: -34.229
flat angles P-C4'-P energy: -24.325
tors. eta vs tors. theta energy: -37.597
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: 60
Temperature: 1.250000
Total energy: -489.827075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.827075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.530662 (E_RNA)
where:
Base-Base interactions energy: -335.066
where: short stacking energy: -137.019
Base-Backbone interact. energy: 2.427
local terms energy: -157.891606
where:
bonds (distance) C4'-P energy: -31.825
bonds (distance) P-C4' energy: -28.320
flat angles C4'-P-C4' energy: -34.068
flat angles P-C4'-P energy: -19.674
tors. eta vs tors. theta energy: -44.004
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -455.535418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.535418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.188092 (E_RNA)
where:
Base-Base interactions energy: -304.596
where: short stacking energy: -115.751
Base-Backbone interact. energy: 0.713
local terms energy: -152.304536
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -32.994
flat angles C4'-P-C4' energy: -33.576
flat angles P-C4'-P energy: -19.078
tors. eta vs tors. theta energy: -38.982
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: 4
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -435.453242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.453242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.839218 (E_RNA)
where:
Base-Base interactions energy: -291.189
where: short stacking energy: -110.977
Base-Backbone interact. energy: 0.227
local terms energy: -144.876884
where:
bonds (distance) C4'-P energy: -27.763
bonds (distance) P-C4' energy: -29.977
flat angles C4'-P-C4' energy: -29.057
flat angles P-C4'-P energy: -24.053
tors. eta vs tors. theta energy: -34.026
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -556.856665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.856665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.518675 (E_RNA)
where:
Base-Base interactions energy: -386.816
where: short stacking energy: -156.989
Base-Backbone interact. energy: -0.189
local terms energy: -170.514325
where:
bonds (distance) C4'-P energy: -29.252
bonds (distance) P-C4' energy: -35.955
flat angles C4'-P-C4' energy: -35.630
flat angles P-C4'-P energy: -26.426
tors. eta vs tors. theta energy: -43.252
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: 2, replica: 2
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -551.981517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.981517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.623361 (E_RNA)
where:
Base-Base interactions energy: -390.161
where: short stacking energy: -154.057
Base-Backbone interact. energy: -0.206
local terms energy: -162.256108
where:
bonds (distance) C4'-P energy: -26.058
bonds (distance) P-C4' energy: -33.716
flat angles C4'-P-C4' energy: -34.867
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: -45.750
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -530.055063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.055063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.409053 (E_RNA)
where:
Base-Base interactions energy: -365.566
where: short stacking energy: -155.893
Base-Backbone interact. energy: -0.711
local terms energy: -164.132429
where:
bonds (distance) C4'-P energy: -37.105
bonds (distance) P-C4' energy: -32.519
flat angles C4'-P-C4' energy: -33.610
flat angles P-C4'-P energy: -15.516
tors. eta vs tors. theta energy: -45.382
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -515.306702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.306702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.309508 (E_RNA)
where:
Base-Base interactions energy: -353.109
where: short stacking energy: -152.209
Base-Backbone interact. energy: -0.805
local terms energy: -162.395974
where:
bonds (distance) C4'-P energy: -34.575
bonds (distance) P-C4' energy: -30.775
flat angles C4'-P-C4' energy: -31.885
flat angles P-C4'-P energy: -23.999
tors. eta vs tors. theta energy: -41.162
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: 10
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -496.052582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.052582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.228882 (E_RNA)
where:
Base-Base interactions energy: -339.747
where: short stacking energy: -145.003
Base-Backbone interact. energy: -0.371
local terms energy: -156.111464
where:
bonds (distance) C4'-P energy: -38.060
bonds (distance) P-C4' energy: -26.970
flat angles C4'-P-C4' energy: -32.617
flat angles P-C4'-P energy: -19.593
tors. eta vs tors. theta energy: -38.871
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: 6, replica: 6
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -492.444298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.444298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.800188 (E_RNA)
where:
Base-Base interactions energy: -334.087
where: short stacking energy: -139.220
Base-Backbone interact. energy: 0.680
local terms energy: -160.393584
where:
bonds (distance) C4'-P energy: -31.064
bonds (distance) P-C4' energy: -30.043
flat angles C4'-P-C4' energy: -33.537
flat angles P-C4'-P energy: -22.999
tors. eta vs tors. theta energy: -42.750
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: 7, replica: 8
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -458.874522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.874522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.469224 (E_RNA)
where:
Base-Base interactions energy: -321.721
where: short stacking energy: -138.550
Base-Backbone interact. energy: 0.327
local terms energy: -138.075493
where:
bonds (distance) C4'-P energy: -22.852
bonds (distance) P-C4' energy: -33.457
flat angles C4'-P-C4' energy: -30.354
flat angles P-C4'-P energy: -14.563
tors. eta vs tors. theta energy: -36.850
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: 9
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -481.376061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.376061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.194720 (E_RNA)
where:
Base-Base interactions energy: -322.012
where: short stacking energy: -134.085
Base-Backbone interact. energy: 2.031
local terms energy: -162.213583
where:
bonds (distance) C4'-P energy: -34.595
bonds (distance) P-C4' energy: -32.610
flat angles C4'-P-C4' energy: -36.923
flat angles P-C4'-P energy: -18.023
tors. eta vs tors. theta energy: -40.062
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: 9, replica: 1
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -463.603204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.603204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.273305 (E_RNA)
where:
Base-Base interactions energy: -321.006
where: short stacking energy: -125.139
Base-Backbone interact. energy: -0.392
local terms energy: -142.874845
where:
bonds (distance) C4'-P energy: -26.293
bonds (distance) P-C4' energy: -28.095
flat angles C4'-P-C4' energy: -34.666
flat angles P-C4'-P energy: -21.351
tors. eta vs tors. theta energy: -32.470
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: 10, replica: 4
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -449.614591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.614591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.701429 (E_RNA)
where:
Base-Base interactions energy: -315.308
where: short stacking energy: -131.166
Base-Backbone interact. energy: -0.638
local terms energy: -134.754826
where:
bonds (distance) C4'-P energy: -29.033
bonds (distance) P-C4' energy: -20.889
flat angles C4'-P-C4' energy: -30.673
flat angles P-C4'-P energy: -16.262
tors. eta vs tors. theta energy: -37.897
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: 7
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -580.003301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.003301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.316888 (E_RNA)
where:
Base-Base interactions energy: -394.488
where: short stacking energy: -161.617
Base-Backbone interact. energy: -0.550
local terms energy: -186.279098
where:
bonds (distance) C4'-P energy: -36.312
bonds (distance) P-C4' energy: -34.936
flat angles C4'-P-C4' energy: -40.891
flat angles P-C4'-P energy: -27.112
tors. eta vs tors. theta energy: -47.029
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -532.016287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.016287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.484174 (E_RNA)
where:
Base-Base interactions energy: -369.181
where: short stacking energy: -149.763
Base-Backbone interact. energy: -0.258
local terms energy: -163.045386
where:
bonds (distance) C4'-P energy: -32.331
bonds (distance) P-C4' energy: -35.203
flat angles C4'-P-C4' energy: -33.920
flat angles P-C4'-P energy: -19.635
tors. eta vs tors. theta energy: -41.957
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -513.632008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.632008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.038191 (E_RNA)
where:
Base-Base interactions energy: -363.286
where: short stacking energy: -151.415
Base-Backbone interact. energy: -0.310
local terms energy: -150.442656
where:
bonds (distance) C4'-P energy: -25.703
bonds (distance) P-C4' energy: -23.741
flat angles C4'-P-C4' energy: -30.121
flat angles P-C4'-P energy: -24.027
tors. eta vs tors. theta energy: -46.851
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: 5
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -503.219974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.219974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.449873 (E_RNA)
where:
Base-Base interactions energy: -342.047
where: short stacking energy: -150.759
Base-Backbone interact. energy: 0.783
local terms energy: -163.185799
where:
bonds (distance) C4'-P energy: -33.915
bonds (distance) P-C4' energy: -26.549
flat angles C4'-P-C4' energy: -34.875
flat angles P-C4'-P energy: -21.359
tors. eta vs tors. theta energy: -46.487
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: 5, replica: 10
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -488.962808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.962808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.748121 (E_RNA)
where:
Base-Base interactions energy: -328.075
where: short stacking energy: -147.186
Base-Backbone interact. energy: -0.109
local terms energy: -161.564497
where:
bonds (distance) C4'-P energy: -26.891
bonds (distance) P-C4' energy: -31.119
flat angles C4'-P-C4' energy: -35.709
flat angles P-C4'-P energy: -21.225
tors. eta vs tors. theta energy: -46.620
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: 6
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -492.681444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.681444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.786136 (E_RNA)
where:
Base-Base interactions energy: -335.169
where: short stacking energy: -146.808
Base-Backbone interact. energy: -0.147
local terms energy: -158.469352
where:
bonds (distance) C4'-P energy: -28.332
bonds (distance) P-C4' energy: -26.955
flat angles C4'-P-C4' energy: -35.514
flat angles P-C4'-P energy: -27.785
tors. eta vs tors. theta energy: -39.884
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: 8
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -473.182651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.182651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.549747 (E_RNA)
where:
Base-Base interactions energy: -323.620
where: short stacking energy: -141.988
Base-Backbone interact. energy: 1.683
local terms energy: -152.613347
where:
bonds (distance) C4'-P energy: -26.760
bonds (distance) P-C4' energy: -37.395
flat angles C4'-P-C4' energy: -27.257
flat angles P-C4'-P energy: -19.650
tors. eta vs tors. theta energy: -41.552
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: 9
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -478.047647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.047647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.124465 (E_RNA)
where:
Base-Base interactions energy: -335.266
where: short stacking energy: -141.629
Base-Backbone interact. energy: -0.115
local terms energy: -143.743528
where:
bonds (distance) C4'-P energy: -30.456
bonds (distance) P-C4' energy: -30.515
flat angles C4'-P-C4' energy: -25.156
flat angles P-C4'-P energy: -20.761
tors. eta vs tors. theta energy: -36.856
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: 9, replica: 1
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -470.637473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.637473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.254277 (E_RNA)
where:
Base-Base interactions energy: -337.479
where: short stacking energy: -140.270
Base-Backbone interact. energy: 0.032
local terms energy: -133.807819
where:
bonds (distance) C4'-P energy: -23.194
bonds (distance) P-C4' energy: -21.350
flat angles C4'-P-C4' energy: -33.589
flat angles P-C4'-P energy: -12.684
tors. eta vs tors. theta energy: -42.991
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -420.936404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.936404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.510535 (E_RNA)
where:
Base-Base interactions energy: -292.145
where: short stacking energy: -109.364
Base-Backbone interact. energy: 0.394
local terms energy: -131.759552
where:
bonds (distance) C4'-P energy: -23.260
bonds (distance) P-C4' energy: -32.552
flat angles C4'-P-C4' energy: -30.722
flat angles P-C4'-P energy: -11.603
tors. eta vs tors. theta energy: -33.622
Dist. restrs. and SS energy: 2.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -559.223544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.223544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.605343 (E_RNA)
where:
Base-Base interactions energy: -373.794
where: short stacking energy: -152.095
Base-Backbone interact. energy: -0.770
local terms energy: -185.041391
where:
bonds (distance) C4'-P energy: -36.563
bonds (distance) P-C4' energy: -35.883
flat angles C4'-P-C4' energy: -38.415
flat angles P-C4'-P energy: -28.734
tors. eta vs tors. theta energy: -45.446
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -547.191174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.191174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.384381 (E_RNA)
where:
Base-Base interactions energy: -378.491
where: short stacking energy: -155.652
Base-Backbone interact. energy: -0.307
local terms energy: -168.585755
where:
bonds (distance) C4'-P energy: -30.930
bonds (distance) P-C4' energy: -31.803
flat angles C4'-P-C4' energy: -35.904
flat angles P-C4'-P energy: -22.978
tors. eta vs tors. theta energy: -46.970
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: 3
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -517.919655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.919655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.643465 (E_RNA)
where:
Base-Base interactions energy: -358.010
where: short stacking energy: -137.805
Base-Backbone interact. energy: -0.610
local terms energy: -160.023616
where:
bonds (distance) C4'-P energy: -36.596
bonds (distance) P-C4' energy: -30.330
flat angles C4'-P-C4' energy: -31.891
flat angles P-C4'-P energy: -17.116
tors. eta vs tors. theta energy: -44.092
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: 5
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -520.627094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.627094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.070525 (E_RNA)
where:
Base-Base interactions energy: -363.760
where: short stacking energy: -151.046
Base-Backbone interact. energy: 0.166
local terms energy: -157.477010
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -32.027
flat angles C4'-P-C4' energy: -37.825
flat angles P-C4'-P energy: -20.320
tors. eta vs tors. theta energy: -42.118
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: 10
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -485.749948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.749948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.492137 (E_RNA)
where:
Base-Base interactions energy: -328.295
where: short stacking energy: -133.543
Base-Backbone interact. energy: -0.411
local terms energy: -157.786157
where:
bonds (distance) C4'-P energy: -28.942
bonds (distance) P-C4' energy: -35.870
flat angles C4'-P-C4' energy: -30.706
flat angles P-C4'-P energy: -25.712
tors. eta vs tors. theta energy: -36.557
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: 63
Temperature: 1.150000
Total energy: -485.031725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.031725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.843746 (E_RNA)
where:
Base-Base interactions energy: -339.232
where: short stacking energy: -129.500
Base-Backbone interact. energy: -0.740
local terms energy: -145.870827
where:
bonds (distance) C4'-P energy: -23.572
bonds (distance) P-C4' energy: -30.485
flat angles C4'-P-C4' energy: -34.806
flat angles P-C4'-P energy: -21.431
tors. eta vs tors. theta energy: -35.578
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -452.468678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.468678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.185852 (E_RNA)
where:
Base-Base interactions energy: -317.574
where: short stacking energy: -128.196
Base-Backbone interact. energy: -0.309
local terms energy: -135.302698
where:
bonds (distance) C4'-P energy: -18.867
bonds (distance) P-C4' energy: -28.587
flat angles C4'-P-C4' energy: -34.978
flat angles P-C4'-P energy: -16.067
tors. eta vs tors. theta energy: -36.804
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -487.958486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.958486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.709647 (E_RNA)
where:
Base-Base interactions energy: -332.181
where: short stacking energy: -131.099
Base-Backbone interact. energy: -0.388
local terms energy: -156.140960
where:
bonds (distance) C4'-P energy: -30.947
bonds (distance) P-C4' energy: -26.814
flat angles C4'-P-C4' energy: -33.540
flat angles P-C4'-P energy: -25.983
tors. eta vs tors. theta energy: -38.857
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: 9
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -458.023207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.023207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.471214 (E_RNA)
where:
Base-Base interactions energy: -326.024
where: short stacking energy: -126.935
Base-Backbone interact. energy: -0.419
local terms energy: -132.028979
where:
bonds (distance) C4'-P energy: -32.018
bonds (distance) P-C4' energy: -27.286
flat angles C4'-P-C4' energy: -22.876
flat angles P-C4'-P energy: -12.841
tors. eta vs tors. theta energy: -37.008
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: 4
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -459.415991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.415991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.175174 (E_RNA)
where:
Base-Base interactions energy: -331.056
where: short stacking energy: -129.186
Base-Backbone interact. energy: -1.090
local terms energy: -128.029339
where:
bonds (distance) C4'-P energy: -18.292
bonds (distance) P-C4' energy: -26.363
flat angles C4'-P-C4' energy: -31.442
flat angles P-C4'-P energy: -12.820
tors. eta vs tors. theta energy: -39.112
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -561.291694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.291694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.892883 (E_RNA)
where:
Base-Base interactions energy: -384.492
where: short stacking energy: -152.487
Base-Backbone interact. energy: -0.334
local terms energy: -177.067187
where:
bonds (distance) C4'-P energy: -36.399
bonds (distance) P-C4' energy: -35.444
flat angles C4'-P-C4' energy: -33.015
flat angles P-C4'-P energy: -21.897
tors. eta vs tors. theta energy: -50.313
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -540.022825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.022825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.647462 (E_RNA)
where:
Base-Base interactions energy: -372.143
where: short stacking energy: -153.712
Base-Backbone interact. energy: -0.518
local terms energy: -167.985685
where:
bonds (distance) C4'-P energy: -26.943
bonds (distance) P-C4' energy: -35.739
flat angles C4'-P-C4' energy: -38.320
flat angles P-C4'-P energy: -17.776
tors. eta vs tors. theta energy: -49.208
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: 3
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -539.881173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.881173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.355517 (E_RNA)
where:
Base-Base interactions energy: -367.024
where: short stacking energy: -166.222
Base-Backbone interact. energy: -0.126
local terms energy: -173.205474
where:
bonds (distance) C4'-P energy: -29.718
bonds (distance) P-C4' energy: -32.591
flat angles C4'-P-C4' energy: -34.629
flat angles P-C4'-P energy: -26.594
tors. eta vs tors. theta energy: -49.673
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -501.061339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.061339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.752529 (E_RNA)
where:
Base-Base interactions energy: -336.943
where: short stacking energy: -141.073
Base-Backbone interact. energy: -0.272
local terms energy: -164.537843
where:
bonds (distance) C4'-P energy: -31.114
bonds (distance) P-C4' energy: -32.485
flat angles C4'-P-C4' energy: -31.132
flat angles P-C4'-P energy: -24.823
tors. eta vs tors. theta energy: -44.983
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -494.641145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.641145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.255195 (E_RNA)
where:
Base-Base interactions energy: -344.841
where: short stacking energy: -137.429
Base-Backbone interact. energy: -0.911
local terms energy: -149.503764
where:
bonds (distance) C4'-P energy: -21.477
bonds (distance) P-C4' energy: -31.727
flat angles C4'-P-C4' energy: -32.678
flat angles P-C4'-P energy: -23.938
tors. eta vs tors. theta energy: -39.684
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: 6, replica: 10
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -473.308013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.308013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.728316 (E_RNA)
where:
Base-Base interactions energy: -315.632
where: short stacking energy: -128.346
Base-Backbone interact. energy: -0.328
local terms energy: -157.768236
where:
bonds (distance) C4'-P energy: -26.328
bonds (distance) P-C4' energy: -32.554
flat angles C4'-P-C4' energy: -34.312
flat angles P-C4'-P energy: -28.107
tors. eta vs tors. theta energy: -36.468
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: 1
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -487.624176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.624176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.142284 (E_RNA)
where:
Base-Base interactions energy: -339.532
where: short stacking energy: -131.039
Base-Backbone interact. energy: -0.512
local terms energy: -148.098085
where:
bonds (distance) C4'-P energy: -23.004
bonds (distance) P-C4' energy: -31.382
flat angles C4'-P-C4' energy: -33.371
flat angles P-C4'-P energy: -21.288
tors. eta vs tors. theta energy: -39.054
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: 8, replica: 8
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -441.798377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.798377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.196425 (E_RNA)
where:
Base-Base interactions energy: -309.066
where: short stacking energy: -121.454
Base-Backbone interact. energy: -0.883
local terms energy: -132.247692
where:
bonds (distance) C4'-P energy: -25.028
bonds (distance) P-C4' energy: -27.905
flat angles C4'-P-C4' energy: -25.522
flat angles P-C4'-P energy: -20.681
tors. eta vs tors. theta energy: -33.112
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: 9
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -468.843969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.843969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.616146 (E_RNA)
where:
Base-Base interactions energy: -335.745
where: short stacking energy: -127.854
Base-Backbone interact. energy: 3.776
local terms energy: -137.647127
where:
bonds (distance) C4'-P energy: -20.040
bonds (distance) P-C4' energy: -32.858
flat angles C4'-P-C4' energy: -31.376
flat angles P-C4'-P energy: -20.247
tors. eta vs tors. theta energy: -33.127
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: 10, replica: 4
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -448.144879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.144879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.158344 (E_RNA)
where:
Base-Base interactions energy: -315.444
where: short stacking energy: -124.765
Base-Backbone interact. energy: 0.962
local terms energy: -134.675919
where:
bonds (distance) C4'-P energy: -26.569
bonds (distance) P-C4' energy: -27.124
flat angles C4'-P-C4' energy: -30.737
flat angles P-C4'-P energy: -14.055
tors. eta vs tors. theta energy: -36.190
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -555.687587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.687587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.786759 (E_RNA)
where:
Base-Base interactions energy: -390.560
where: short stacking energy: -162.436
Base-Backbone interact. energy: -1.082
local terms energy: -167.145149
where:
bonds (distance) C4'-P energy: -34.570
bonds (distance) P-C4' energy: -28.038
flat angles C4'-P-C4' energy: -37.950
flat angles P-C4'-P energy: -20.532
tors. eta vs tors. theta energy: -46.055
Dist. restrs. and SS energy: 3.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -546.226510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.226510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.334757 (E_RNA)
where:
Base-Base interactions energy: -371.693
where: short stacking energy: -163.388
Base-Backbone interact. energy: -1.469
local terms energy: -173.172597
where:
bonds (distance) C4'-P energy: -33.032
bonds (distance) P-C4' energy: -36.328
flat angles C4'-P-C4' energy: -36.828
flat angles P-C4'-P energy: -14.953
tors. eta vs tors. theta energy: -52.032
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -535.241665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.241665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.755426 (E_RNA)
where:
Base-Base interactions energy: -368.579
where: short stacking energy: -151.043
Base-Backbone interact. energy: 0.509
local terms energy: -167.685305
where:
bonds (distance) C4'-P energy: -33.313
bonds (distance) P-C4' energy: -31.721
flat angles C4'-P-C4' energy: -37.848
flat angles P-C4'-P energy: -20.499
tors. eta vs tors. theta energy: -44.304
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -492.831167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.831167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.494923 (E_RNA)
where:
Base-Base interactions energy: -333.886
where: short stacking energy: -136.716
Base-Backbone interact. energy: -0.187
local terms energy: -159.421645
where:
bonds (distance) C4'-P energy: -35.215
bonds (distance) P-C4' energy: -31.248
flat angles C4'-P-C4' energy: -30.524
flat angles P-C4'-P energy: -21.536
tors. eta vs tors. theta energy: -40.899
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -492.802320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.802320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.542463 (E_RNA)
where:
Base-Base interactions energy: -338.279
where: short stacking energy: -139.749
Base-Backbone interact. energy: 0.783
local terms energy: -156.047014
where:
bonds (distance) C4'-P energy: -31.492
bonds (distance) P-C4' energy: -28.904
flat angles C4'-P-C4' energy: -34.871
flat angles P-C4'-P energy: -21.519
tors. eta vs tors. theta energy: -39.262
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -483.345300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.345300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.746558 (E_RNA)
where:
Base-Base interactions energy: -339.824
where: short stacking energy: -141.075
Base-Backbone interact. energy: -0.093
local terms energy: -143.829120
where:
bonds (distance) C4'-P energy: -33.446
bonds (distance) P-C4' energy: -21.622
flat angles C4'-P-C4' energy: -36.508
flat angles P-C4'-P energy: -11.104
tors. eta vs tors. theta energy: -41.148
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -475.744543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.744543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.405066 (E_RNA)
where:
Base-Base interactions energy: -325.445
where: short stacking energy: -130.387
Base-Backbone interact. energy: -0.146
local terms energy: -151.814930
where:
bonds (distance) C4'-P energy: -28.434
bonds (distance) P-C4' energy: -30.900
flat angles C4'-P-C4' energy: -32.030
flat angles P-C4'-P energy: -21.062
tors. eta vs tors. theta energy: -39.388
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: 8, replica: 9
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -470.121593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.121593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.887820 (E_RNA)
where:
Base-Base interactions energy: -338.895
where: short stacking energy: -139.054
Base-Backbone interact. energy: -0.372
local terms energy: -131.620380
where:
bonds (distance) C4'-P energy: -17.798
bonds (distance) P-C4' energy: -27.142
flat angles C4'-P-C4' energy: -33.693
flat angles P-C4'-P energy: -17.725
tors. eta vs tors. theta energy: -35.262
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: 9, replica: 8
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -446.957753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.957753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.711509 (E_RNA)
where:
Base-Base interactions energy: -311.301
where: short stacking energy: -115.015
Base-Backbone interact. energy: -0.301
local terms energy: -136.109560
where:
bonds (distance) C4'-P energy: -27.639
bonds (distance) P-C4' energy: -33.663
flat angles C4'-P-C4' energy: -30.121
flat angles P-C4'-P energy: -12.742
tors. eta vs tors. theta energy: -31.944
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -450.983186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.983186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.691382 (E_RNA)
where:
Base-Base interactions energy: -315.563
where: short stacking energy: -132.594
Base-Backbone interact. energy: -1.070
local terms energy: -135.057823
where:
bonds (distance) C4'-P energy: -22.322
bonds (distance) P-C4' energy: -27.979
flat angles C4'-P-C4' energy: -31.429
flat angles P-C4'-P energy: -15.357
tors. eta vs tors. theta energy: -37.972
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -551.810874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.810874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.724301 (E_RNA)
where:
Base-Base interactions energy: -371.903
where: short stacking energy: -166.133
Base-Backbone interact. energy: -0.444
local terms energy: -180.377667
where:
bonds (distance) C4'-P energy: -32.033
bonds (distance) P-C4' energy: -33.588
flat angles C4'-P-C4' energy: -38.227
flat angles P-C4'-P energy: -28.054
tors. eta vs tors. theta energy: -48.475
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: 2, replica: 2
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -541.825640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.825640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.186711 (E_RNA)
where:
Base-Base interactions energy: -372.977
where: short stacking energy: -154.045
Base-Backbone interact. energy: 0.336
local terms energy: -170.545576
where:
bonds (distance) C4'-P energy: -35.510
bonds (distance) P-C4' energy: -34.623
flat angles C4'-P-C4' energy: -38.666
flat angles P-C4'-P energy: -22.912
tors. eta vs tors. theta energy: -38.835
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: 3, replica: 5
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -526.412138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.412138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.832063 (E_RNA)
where:
Base-Base interactions energy: -370.254
where: short stacking energy: -154.937
Base-Backbone interact. energy: 0.012
local terms energy: -156.589573
where:
bonds (distance) C4'-P energy: -28.996
bonds (distance) P-C4' energy: -29.202
flat angles C4'-P-C4' energy: -35.756
flat angles P-C4'-P energy: -17.409
tors. eta vs tors. theta energy: -45.227
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -517.025994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.025994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.832760 (E_RNA)
where:
Base-Base interactions energy: -352.555
where: short stacking energy: -141.620
Base-Backbone interact. energy: -0.232
local terms energy: -165.046052
where:
bonds (distance) C4'-P energy: -24.566
bonds (distance) P-C4' energy: -34.349
flat angles C4'-P-C4' energy: -36.242
flat angles P-C4'-P energy: -26.657
tors. eta vs tors. theta energy: -43.232
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: 5, replica: 1
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -499.583724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.583724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.466748 (E_RNA)
where:
Base-Base interactions energy: -346.245
where: short stacking energy: -141.873
Base-Backbone interact. energy: -0.631
local terms energy: -153.590195
where:
bonds (distance) C4'-P energy: -29.219
bonds (distance) P-C4' energy: -31.001
flat angles C4'-P-C4' energy: -29.707
flat angles P-C4'-P energy: -20.380
tors. eta vs tors. theta energy: -43.283
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: 66
Temperature: 1.150000
Total energy: -483.562699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.562699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.387564 (E_RNA)
where:
Base-Base interactions energy: -321.881
where: short stacking energy: -131.873
Base-Backbone interact. energy: -0.090
local terms energy: -162.417422
where:
bonds (distance) C4'-P energy: -37.284
bonds (distance) P-C4' energy: -37.675
flat angles C4'-P-C4' energy: -33.769
flat angles P-C4'-P energy: -19.262
tors. eta vs tors. theta energy: -34.428
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -474.069930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.069930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.779024 (E_RNA)
where:
Base-Base interactions energy: -319.526
where: short stacking energy: -141.202
Base-Backbone interact. energy: -0.054
local terms energy: -155.198479
where:
bonds (distance) C4'-P energy: -29.593
bonds (distance) P-C4' energy: -31.695
flat angles C4'-P-C4' energy: -28.857
flat angles P-C4'-P energy: -22.631
tors. eta vs tors. theta energy: -42.423
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: 9
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -477.508680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.508680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.233313 (E_RNA)
where:
Base-Base interactions energy: -329.705
where: short stacking energy: -124.387
Base-Backbone interact. energy: -0.232
local terms energy: -148.296525
where:
bonds (distance) C4'-P energy: -25.247
bonds (distance) P-C4' energy: -33.686
flat angles C4'-P-C4' energy: -31.704
flat angles P-C4'-P energy: -22.441
tors. eta vs tors. theta energy: -35.219
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -449.261607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.261607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.391790 (E_RNA)
where:
Base-Base interactions energy: -311.775
where: short stacking energy: -121.818
Base-Backbone interact. energy: -0.843
local terms energy: -136.773147
where:
bonds (distance) C4'-P energy: -29.314
bonds (distance) P-C4' energy: -29.687
flat angles C4'-P-C4' energy: -27.327
flat angles P-C4'-P energy: -17.805
tors. eta vs tors. theta energy: -32.640
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: 10, replica: 4
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -442.278657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.278657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.741966 (E_RNA)
where:
Base-Base interactions energy: -301.766
where: short stacking energy: -115.571
Base-Backbone interact. energy: -2.831
local terms energy: -138.144861
where:
bonds (distance) C4'-P energy: -31.300
bonds (distance) P-C4' energy: -28.739
flat angles C4'-P-C4' energy: -25.144
flat angles P-C4'-P energy: -19.572
tors. eta vs tors. theta energy: -33.390
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -561.181254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.181254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.305457 (E_RNA)
where:
Base-Base interactions energy: -380.204
where: short stacking energy: -163.400
Base-Backbone interact. energy: -0.782
local terms energy: -180.319426
where:
bonds (distance) C4'-P energy: -30.638
bonds (distance) P-C4' energy: -37.370
flat angles C4'-P-C4' energy: -36.571
flat angles P-C4'-P energy: -25.658
tors. eta vs tors. theta energy: -50.083
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -548.688865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.688865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.165171 (E_RNA)
where:
Base-Base interactions energy: -377.537
where: short stacking energy: -155.709
Base-Backbone interact. energy: 0.635
local terms energy: -172.263420
where:
bonds (distance) C4'-P energy: -36.015
bonds (distance) P-C4' energy: -32.752
flat angles C4'-P-C4' energy: -33.586
flat angles P-C4'-P energy: -22.074
tors. eta vs tors. theta energy: -47.836
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -531.117469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.117469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.564241 (E_RNA)
where:
Base-Base interactions energy: -360.383
where: short stacking energy: -155.622
Base-Backbone interact. energy: -0.148
local terms energy: -171.033906
where:
bonds (distance) C4'-P energy: -27.587
bonds (distance) P-C4' energy: -31.627
flat angles C4'-P-C4' energy: -34.050
flat angles P-C4'-P energy: -25.501
tors. eta vs tors. theta energy: -52.269
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -516.113057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.113057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.797873 (E_RNA)
where:
Base-Base interactions energy: -355.358
where: short stacking energy: -138.929
Base-Backbone interact. energy: 0.089
local terms energy: -161.528880
where:
bonds (distance) C4'-P energy: -27.639
bonds (distance) P-C4' energy: -32.157
flat angles C4'-P-C4' energy: -37.032
flat angles P-C4'-P energy: -21.034
tors. eta vs tors. theta energy: -43.668
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: 5, replica: 1
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -500.655511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.655511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.040013 (E_RNA)
where:
Base-Base interactions energy: -350.149
where: short stacking energy: -146.078
Base-Backbone interact. energy: -0.073
local terms energy: -150.818512
where:
bonds (distance) C4'-P energy: -29.471
bonds (distance) P-C4' energy: -27.400
flat angles C4'-P-C4' energy: -27.333
flat angles P-C4'-P energy: -22.913
tors. eta vs tors. theta energy: -43.701
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -475.328239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.328239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.863189 (E_RNA)
where:
Base-Base interactions energy: -330.121
where: short stacking energy: -121.645
Base-Backbone interact. energy: 1.735
local terms energy: -147.477632
where:
bonds (distance) C4'-P energy: -24.267
bonds (distance) P-C4' energy: -33.139
flat angles C4'-P-C4' energy: -34.752
flat angles P-C4'-P energy: -19.185
tors. eta vs tors. theta energy: -36.134
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -471.304614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.304614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.537045 (E_RNA)
where:
Base-Base interactions energy: -320.478
where: short stacking energy: -129.414
Base-Backbone interact. energy: -0.231
local terms energy: -150.828671
where:
bonds (distance) C4'-P energy: -27.300
bonds (distance) P-C4' energy: -27.760
flat angles C4'-P-C4' energy: -31.835
flat angles P-C4'-P energy: -21.593
tors. eta vs tors. theta energy: -42.341
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: 8, replica: 8
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -467.575565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.575565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.922361 (E_RNA)
where:
Base-Base interactions energy: -327.124
where: short stacking energy: -132.595
Base-Backbone interact. energy: -0.068
local terms energy: -140.729996
where:
bonds (distance) C4'-P energy: -28.264
bonds (distance) P-C4' energy: -22.318
flat angles C4'-P-C4' energy: -30.070
flat angles P-C4'-P energy: -25.022
tors. eta vs tors. theta energy: -35.056
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: 67
Temperature: 1.300000
Total energy: -461.240205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.240205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.137481 (E_RNA)
where:
Base-Base interactions energy: -312.320
where: short stacking energy: -131.878
Base-Backbone interact. energy: 0.261
local terms energy: -150.077978
where:
bonds (distance) C4'-P energy: -34.137
bonds (distance) P-C4' energy: -29.070
flat angles C4'-P-C4' energy: -35.366
flat angles P-C4'-P energy: -18.530
tors. eta vs tors. theta energy: -32.976
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -455.676075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.676075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.379699 (E_RNA)
where:
Base-Base interactions energy: -320.879
where: short stacking energy: -118.295
Base-Backbone interact. energy: -0.856
local terms energy: -134.644897
where:
bonds (distance) C4'-P energy: -27.186
bonds (distance) P-C4' energy: -28.454
flat angles C4'-P-C4' energy: -29.530
flat angles P-C4'-P energy: -14.471
tors. eta vs tors. theta energy: -35.004
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -555.124530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.124530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.971147 (E_RNA)
where:
Base-Base interactions energy: -382.582
where: short stacking energy: -147.772
Base-Backbone interact. energy: -0.788
local terms energy: -172.600991
where:
bonds (distance) C4'-P energy: -30.898
bonds (distance) P-C4' energy: -33.407
flat angles C4'-P-C4' energy: -38.973
flat angles P-C4'-P energy: -31.714
tors. eta vs tors. theta energy: -37.610
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: 3
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -533.160898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.160898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.368334 (E_RNA)
where:
Base-Base interactions energy: -369.141
where: short stacking energy: -151.527
Base-Backbone interact. energy: -1.120
local terms energy: -163.107596
where:
bonds (distance) C4'-P energy: -28.932
bonds (distance) P-C4' energy: -37.262
flat angles C4'-P-C4' energy: -30.595
flat angles P-C4'-P energy: -22.451
tors. eta vs tors. theta energy: -43.866
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: 7
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -528.170173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.170173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.758076 (E_RNA)
where:
Base-Base interactions energy: -372.599
where: short stacking energy: -147.886
Base-Backbone interact. energy: -0.925
local terms energy: -155.234151
where:
bonds (distance) C4'-P energy: -30.252
bonds (distance) P-C4' energy: -34.958
flat angles C4'-P-C4' energy: -31.804
flat angles P-C4'-P energy: -12.074
tors. eta vs tors. theta energy: -46.146
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -513.465163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.465163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.209615 (E_RNA)
where:
Base-Base interactions energy: -348.731
where: short stacking energy: -146.645
Base-Backbone interact. energy: -0.094
local terms energy: -165.384822
where:
bonds (distance) C4'-P energy: -32.022
bonds (distance) P-C4' energy: -28.759
flat angles C4'-P-C4' energy: -39.547
flat angles P-C4'-P energy: -26.622
tors. eta vs tors. theta energy: -38.435
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -484.962384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.962384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.447635 (E_RNA)
where:
Base-Base interactions energy: -340.857
where: short stacking energy: -144.754
Base-Backbone interact. energy: 0.016
local terms energy: -144.606686
where:
bonds (distance) C4'-P energy: -26.118
bonds (distance) P-C4' energy: -29.794
flat angles C4'-P-C4' energy: -28.727
flat angles P-C4'-P energy: -22.161
tors. eta vs tors. theta energy: -37.806
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: 68
Temperature: 1.150000
Total energy: -476.823444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.823444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.954219 (E_RNA)
where:
Base-Base interactions energy: -332.732
where: short stacking energy: -137.199
Base-Backbone interact. energy: -0.270
local terms energy: -143.952356
where:
bonds (distance) C4'-P energy: -25.095
bonds (distance) P-C4' energy: -22.635
flat angles C4'-P-C4' energy: -33.884
flat angles P-C4'-P energy: -22.035
tors. eta vs tors. theta energy: -40.302
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: 7, replica: 8
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -474.586412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.586412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.282166 (E_RNA)
where:
Base-Base interactions energy: -324.642
where: short stacking energy: -131.546
Base-Backbone interact. energy: -0.707
local terms energy: -149.932424
where:
bonds (distance) C4'-P energy: -30.127
bonds (distance) P-C4' energy: -25.437
flat angles C4'-P-C4' energy: -31.944
flat angles P-C4'-P energy: -23.124
tors. eta vs tors. theta energy: -39.301
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -466.203535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.203535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.207731 (E_RNA)
where:
Base-Base interactions energy: -306.955
where: short stacking energy: -138.455
Base-Backbone interact. energy: -0.066
local terms energy: -160.186335
where:
bonds (distance) C4'-P energy: -27.252
bonds (distance) P-C4' energy: -35.118
flat angles C4'-P-C4' energy: -33.404
flat angles P-C4'-P energy: -26.528
tors. eta vs tors. theta energy: -37.884
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: 9, replica: 4
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -470.741883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.741883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.626260 (E_RNA)
where:
Base-Base interactions energy: -314.695
where: short stacking energy: -130.328
Base-Backbone interact. energy: -1.057
local terms energy: -155.874584
where:
bonds (distance) C4'-P energy: -33.515
bonds (distance) P-C4' energy: -30.447
flat angles C4'-P-C4' energy: -33.123
flat angles P-C4'-P energy: -14.932
tors. eta vs tors. theta energy: -43.857
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -440.882840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.882840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.804858 (E_RNA)
where:
Base-Base interactions energy: -302.814
where: short stacking energy: -118.092
Base-Backbone interact. energy: 2.813
local terms energy: -141.803803
where:
bonds (distance) C4'-P energy: -33.095
bonds (distance) P-C4' energy: -32.275
flat angles C4'-P-C4' energy: -18.508
flat angles P-C4'-P energy: -20.645
tors. eta vs tors. theta energy: -37.280
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -547.892983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.892983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.289515 (E_RNA)
where:
Base-Base interactions energy: -381.282
where: short stacking energy: -154.498
Base-Backbone interact. energy: -0.370
local terms energy: -166.638277
where:
bonds (distance) C4'-P energy: -28.061
bonds (distance) P-C4' energy: -34.408
flat angles C4'-P-C4' energy: -33.925
flat angles P-C4'-P energy: -24.419
tors. eta vs tors. theta energy: -45.825
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: 7
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -541.509379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.509379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.431655 (E_RNA)
where:
Base-Base interactions energy: -372.997
where: short stacking energy: -148.871
Base-Backbone interact. energy: -0.157
local terms energy: -169.277178
where:
bonds (distance) C4'-P energy: -28.833
bonds (distance) P-C4' energy: -33.250
flat angles C4'-P-C4' energy: -35.658
flat angles P-C4'-P energy: -24.950
tors. eta vs tors. theta energy: -46.585
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -506.914066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.914066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.553031 (E_RNA)
where:
Base-Base interactions energy: -345.016
where: short stacking energy: -150.124
Base-Backbone interact. energy: -0.401
local terms energy: -162.135993
where:
bonds (distance) C4'-P energy: -30.737
bonds (distance) P-C4' energy: -31.907
flat angles C4'-P-C4' energy: -33.664
flat angles P-C4'-P energy: -20.165
tors. eta vs tors. theta energy: -45.663
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -516.371682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.371682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.669552 (E_RNA)
where:
Base-Base interactions energy: -357.161
where: short stacking energy: -134.405
Base-Backbone interact. energy: -1.623
local terms energy: -159.885076
where:
bonds (distance) C4'-P energy: -30.647
bonds (distance) P-C4' energy: -33.200
flat angles C4'-P-C4' energy: -35.141
flat angles P-C4'-P energy: -18.655
tors. eta vs tors. theta energy: -42.242
Dist. restrs. and SS energy: 2.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -498.711224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.711224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.942453 (E_RNA)
where:
Base-Base interactions energy: -345.806
where: short stacking energy: -145.081
Base-Backbone interact. energy: -0.854
local terms energy: -152.282372
where:
bonds (distance) C4'-P energy: -30.364
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -32.479
flat angles P-C4'-P energy: -17.294
tors. eta vs tors. theta energy: -44.730
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: 6, replica: 10
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -467.683760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.683760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.236971 (E_RNA)
where:
Base-Base interactions energy: -322.374
where: short stacking energy: -111.051
Base-Backbone interact. energy: -0.618
local terms energy: -145.245167
where:
bonds (distance) C4'-P energy: -29.146
bonds (distance) P-C4' energy: -28.761
flat angles C4'-P-C4' energy: -31.511
flat angles P-C4'-P energy: -23.068
tors. eta vs tors. theta energy: -32.759
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: 69
Temperature: 1.200000
Total energy: -450.954152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.954152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.642961 (E_RNA)
where:
Base-Base interactions energy: -319.072
where: short stacking energy: -133.848
Base-Backbone interact. energy: -0.369
local terms energy: -132.201522
where:
bonds (distance) C4'-P energy: -27.981
bonds (distance) P-C4' energy: -26.446
flat angles C4'-P-C4' energy: -29.078
flat angles P-C4'-P energy: -13.975
tors. eta vs tors. theta energy: -34.721
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: 4
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -478.372340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.372340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.103260 (E_RNA)
where:
Base-Base interactions energy: -328.123
where: short stacking energy: -122.951
Base-Backbone interact. energy: -0.357
local terms energy: -150.622530
where:
bonds (distance) C4'-P energy: -34.371
bonds (distance) P-C4' energy: -33.729
flat angles C4'-P-C4' energy: -27.643
flat angles P-C4'-P energy: -19.002
tors. eta vs tors. theta energy: -35.878
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: 9, replica: 6
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -465.864265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.864265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.474026 (E_RNA)
where:
Base-Base interactions energy: -322.870
where: short stacking energy: -125.830
Base-Backbone interact. energy: -1.099
local terms energy: -142.504832
where:
bonds (distance) C4'-P energy: -26.024
bonds (distance) P-C4' energy: -28.907
flat angles C4'-P-C4' energy: -24.786
flat angles P-C4'-P energy: -22.789
tors. eta vs tors. theta energy: -39.998
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -456.899364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.899364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.898948 (E_RNA)
where:
Base-Base interactions energy: -313.743
where: short stacking energy: -126.713
Base-Backbone interact. energy: -0.466
local terms energy: -145.690234
where:
bonds (distance) C4'-P energy: -32.778
bonds (distance) P-C4' energy: -31.570
flat angles C4'-P-C4' energy: -32.354
flat angles P-C4'-P energy: -17.066
tors. eta vs tors. theta energy: -31.921
Dist. restrs. and SS energy: 3.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -566.673043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.673043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.977307 (E_RNA)
where:
Base-Base interactions energy: -384.784
where: short stacking energy: -153.272
Base-Backbone interact. energy: 0.827
local terms energy: -183.021200
where:
bonds (distance) C4'-P energy: -36.254
bonds (distance) P-C4' energy: -37.026
flat angles C4'-P-C4' energy: -38.975
flat angles P-C4'-P energy: -21.589
tors. eta vs tors. theta energy: -49.178
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -540.087903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.087903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.342199 (E_RNA)
where:
Base-Base interactions energy: -384.844
where: short stacking energy: -147.531
Base-Backbone interact. energy: -0.024
local terms energy: -155.474786
where:
bonds (distance) C4'-P energy: -31.921
bonds (distance) P-C4' energy: -27.775
flat angles C4'-P-C4' energy: -32.312
flat angles P-C4'-P energy: -21.210
tors. eta vs tors. theta energy: -42.257
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: 1
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -533.509422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.509422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.991320 (E_RNA)
where:
Base-Base interactions energy: -367.489
where: short stacking energy: -145.567
Base-Backbone interact. energy: 1.863
local terms energy: -168.365118
where:
bonds (distance) C4'-P energy: -28.051
bonds (distance) P-C4' energy: -30.946
flat angles C4'-P-C4' energy: -37.374
flat angles P-C4'-P energy: -23.525
tors. eta vs tors. theta energy: -48.469
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -508.794182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.794182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.740417 (E_RNA)
where:
Base-Base interactions energy: -343.879
where: short stacking energy: -145.950
Base-Backbone interact. energy: -0.242
local terms energy: -165.619278
where:
bonds (distance) C4'-P energy: -33.187
bonds (distance) P-C4' energy: -27.111
flat angles C4'-P-C4' energy: -40.225
flat angles P-C4'-P energy: -17.504
tors. eta vs tors. theta energy: -47.593
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: 5, replica: 10
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -502.031682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.031682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.667648 (E_RNA)
where:
Base-Base interactions energy: -352.058
where: short stacking energy: -139.314
Base-Backbone interact. energy: -0.889
local terms energy: -149.720858
where:
bonds (distance) C4'-P energy: -28.049
bonds (distance) P-C4' energy: -30.732
flat angles C4'-P-C4' energy: -35.341
flat angles P-C4'-P energy: -16.601
tors. eta vs tors. theta energy: -38.999
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -488.244097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.244097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.985472 (E_RNA)
where:
Base-Base interactions energy: -335.886
where: short stacking energy: -135.309
Base-Backbone interact. energy: -0.136
local terms energy: -152.962838
where:
bonds (distance) C4'-P energy: -32.315
bonds (distance) P-C4' energy: -28.427
flat angles C4'-P-C4' energy: -33.260
flat angles P-C4'-P energy: -18.083
tors. eta vs tors. theta energy: -40.879
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: 7, replica: 4
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -482.969863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.969863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.257568 (E_RNA)
where:
Base-Base interactions energy: -329.537
where: short stacking energy: -120.395
Base-Backbone interact. energy: 0.296
local terms energy: -154.016735
where:
bonds (distance) C4'-P energy: -32.168
bonds (distance) P-C4' energy: -29.164
flat angles C4'-P-C4' energy: -38.356
flat angles P-C4'-P energy: -20.165
tors. eta vs tors. theta energy: -34.164
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -448.682832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.682832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.983163 (E_RNA)
where:
Base-Base interactions energy: -319.669
where: short stacking energy: -125.500
Base-Backbone interact. energy: 2.868
local terms energy: -132.181451
where:
bonds (distance) C4'-P energy: -22.563
bonds (distance) P-C4' energy: -33.550
flat angles C4'-P-C4' energy: -18.676
flat angles P-C4'-P energy: -17.414
tors. eta vs tors. theta energy: -39.979
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -460.064132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.064132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.685305 (E_RNA)
where:
Base-Base interactions energy: -313.968
where: short stacking energy: -122.219
Base-Backbone interact. energy: -0.048
local terms energy: -146.669093
where:
bonds (distance) C4'-P energy: -26.854
bonds (distance) P-C4' energy: -34.317
flat angles C4'-P-C4' energy: -32.353
flat angles P-C4'-P energy: -16.801
tors. eta vs tors. theta energy: -36.344
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -444.766523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.766523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.492223 (E_RNA)
where:
Base-Base interactions energy: -312.742
where: short stacking energy: -118.074
Base-Backbone interact. energy: 0.834
local terms energy: -133.584950
where:
bonds (distance) C4'-P energy: -29.602
bonds (distance) P-C4' energy: -25.296
flat angles C4'-P-C4' energy: -26.710
flat angles P-C4'-P energy: -18.627
tors. eta vs tors. theta energy: -33.350
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: 1, replica: 7
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -556.660007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.660007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.068094 (E_RNA)
where:
Base-Base interactions energy: -384.507
where: short stacking energy: -152.384
Base-Backbone interact. energy: 1.015
local terms energy: -173.575987
where:
bonds (distance) C4'-P energy: -38.877
bonds (distance) P-C4' energy: -28.861
flat angles C4'-P-C4' energy: -39.142
flat angles P-C4'-P energy: -23.313
tors. eta vs tors. theta energy: -43.382
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -539.074923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.074923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.453577 (E_RNA)
where:
Base-Base interactions energy: -366.113
where: short stacking energy: -146.334
Base-Backbone interact. energy: -0.180
local terms energy: -173.160580
where:
bonds (distance) C4'-P energy: -32.152
bonds (distance) P-C4' energy: -30.910
flat angles C4'-P-C4' energy: -42.528
flat angles P-C4'-P energy: -21.956
tors. eta vs tors. theta energy: -45.614
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -541.723097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.723097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.223740 (E_RNA)
where:
Base-Base interactions energy: -376.758
where: short stacking energy: -154.172
Base-Backbone interact. energy: 1.075
local terms energy: -166.540861
where:
bonds (distance) C4'-P energy: -29.807
bonds (distance) P-C4' energy: -36.544
flat angles C4'-P-C4' energy: -34.401
flat angles P-C4'-P energy: -23.014
tors. eta vs tors. theta energy: -42.775
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: 4, replica: 3
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -508.628680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.628680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.368645 (E_RNA)
where:
Base-Base interactions energy: -347.346
where: short stacking energy: -139.237
Base-Backbone interact. energy: -0.324
local terms energy: -161.698512
where:
bonds (distance) C4'-P energy: -31.312
bonds (distance) P-C4' energy: -35.249
flat angles C4'-P-C4' energy: -35.455
flat angles P-C4'-P energy: -22.153
tors. eta vs tors. theta energy: -37.529
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -515.136908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.136908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.776382 (E_RNA)
where:
Base-Base interactions energy: -355.622
where: short stacking energy: -140.323
Base-Backbone interact. energy: -0.590
local terms energy: -159.563806
where:
bonds (distance) C4'-P energy: -26.188
bonds (distance) P-C4' energy: -36.144
flat angles C4'-P-C4' energy: -33.998
flat angles P-C4'-P energy: -21.897
tors. eta vs tors. theta energy: -41.337
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -493.730862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.730862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.702703 (E_RNA)
where:
Base-Base interactions energy: -343.303
where: short stacking energy: -142.202
Base-Backbone interact. energy: -1.092
local terms energy: -150.307879
where:
bonds (distance) C4'-P energy: -30.452
bonds (distance) P-C4' energy: -27.727
flat angles C4'-P-C4' energy: -33.649
flat angles P-C4'-P energy: -17.994
tors. eta vs tors. theta energy: -40.484
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: 7, replica: 5
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -481.055535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.055535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.585171 (E_RNA)
where:
Base-Base interactions energy: -336.263
where: short stacking energy: -129.848
Base-Backbone interact. energy: -0.423
local terms energy: -144.899508
where:
bonds (distance) C4'-P energy: -25.810
bonds (distance) P-C4' energy: -31.448
flat angles C4'-P-C4' energy: -28.146
flat angles P-C4'-P energy: -16.320
tors. eta vs tors. theta energy: -43.175
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -456.452556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.452556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.767018 (E_RNA)
where:
Base-Base interactions energy: -308.451
where: short stacking energy: -128.470
Base-Backbone interact. energy: -0.098
local terms energy: -149.218108
where:
bonds (distance) C4'-P energy: -28.250
bonds (distance) P-C4' energy: -28.679
flat angles C4'-P-C4' energy: -32.507
flat angles P-C4'-P energy: -24.935
tors. eta vs tors. theta energy: -34.847
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -441.014866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.014866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.744148 (E_RNA)
where:
Base-Base interactions energy: -303.695
where: short stacking energy: -116.169
Base-Backbone interact. energy: 0.125
local terms energy: -138.173937
where:
bonds (distance) C4'-P energy: -24.524
bonds (distance) P-C4' energy: -27.633
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -21.886
tors. eta vs tors. theta energy: -31.135
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: 10, replica: 9
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -450.058716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.058716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.927498 (E_RNA)
where:
Base-Base interactions energy: -313.241
where: short stacking energy: -131.375
Base-Backbone interact. energy: -0.863
local terms energy: -136.823577
where:
bonds (distance) C4'-P energy: -27.578
bonds (distance) P-C4' energy: -20.384
flat angles C4'-P-C4' energy: -34.360
flat angles P-C4'-P energy: -17.371
tors. eta vs tors. theta energy: -37.130
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: 1, replica: 1
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -546.354533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.354533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.552759 (E_RNA)
where:
Base-Base interactions energy: -364.498
where: short stacking energy: -148.742
Base-Backbone interact. energy: 1.076
local terms energy: -183.130785
where:
bonds (distance) C4'-P energy: -35.460
bonds (distance) P-C4' energy: -35.266
flat angles C4'-P-C4' energy: -38.356
flat angles P-C4'-P energy: -27.163
tors. eta vs tors. theta energy: -46.885
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -545.081261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.081261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.865143 (E_RNA)
where:
Base-Base interactions energy: -380.464
where: short stacking energy: -160.532
Base-Backbone interact. energy: -0.586
local terms energy: -164.814825
where:
bonds (distance) C4'-P energy: -25.639
bonds (distance) P-C4' energy: -31.034
flat angles C4'-P-C4' energy: -34.897
flat angles P-C4'-P energy: -28.258
tors. eta vs tors. theta energy: -44.987
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -527.080075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.080075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.542190 (E_RNA)
where:
Base-Base interactions energy: -359.612
where: short stacking energy: -147.618
Base-Backbone interact. energy: -0.297
local terms energy: -167.632958
where:
bonds (distance) C4'-P energy: -33.973
bonds (distance) P-C4' energy: -28.264
flat angles C4'-P-C4' energy: -32.365
flat angles P-C4'-P energy: -27.319
tors. eta vs tors. theta energy: -45.712
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: 2
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -500.567115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.567115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.420297 (E_RNA)
where:
Base-Base interactions energy: -335.875
where: short stacking energy: -129.726
Base-Backbone interact. energy: 1.452
local terms energy: -166.997969
where:
bonds (distance) C4'-P energy: -27.838
bonds (distance) P-C4' energy: -36.058
flat angles C4'-P-C4' energy: -36.693
flat angles P-C4'-P energy: -27.465
tors. eta vs tors. theta energy: -38.943
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -514.702660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.702660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.493520 (E_RNA)
where:
Base-Base interactions energy: -354.984
where: short stacking energy: -135.548
Base-Backbone interact. energy: -0.366
local terms energy: -160.143214
where:
bonds (distance) C4'-P energy: -29.820
bonds (distance) P-C4' energy: -32.195
flat angles C4'-P-C4' energy: -34.374
flat angles P-C4'-P energy: -19.706
tors. eta vs tors. theta energy: -44.048
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -495.335733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.335733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.022364 (E_RNA)
where:
Base-Base interactions energy: -341.873
where: short stacking energy: -151.824
Base-Backbone interact. energy: -0.608
local terms energy: -153.540667
where:
bonds (distance) C4'-P energy: -23.706
bonds (distance) P-C4' energy: -31.682
flat angles C4'-P-C4' energy: -36.595
flat angles P-C4'-P energy: -20.834
tors. eta vs tors. theta energy: -40.724
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: 6
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -472.714412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.714412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.299316 (E_RNA)
where:
Base-Base interactions energy: -325.224
where: short stacking energy: -142.081
Base-Backbone interact. energy: -0.306
local terms energy: -147.769904
where:
bonds (distance) C4'-P energy: -25.877
bonds (distance) P-C4' energy: -26.125
flat angles C4'-P-C4' energy: -31.407
flat angles P-C4'-P energy: -22.450
tors. eta vs tors. theta energy: -41.911
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -463.416091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.416091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.306125 (E_RNA)
where:
Base-Base interactions energy: -319.297
where: short stacking energy: -120.638
Base-Backbone interact. energy: -0.421
local terms energy: -144.587792
where:
bonds (distance) C4'-P energy: -27.631
bonds (distance) P-C4' energy: -34.390
flat angles C4'-P-C4' energy: -33.444
flat angles P-C4'-P energy: -15.555
tors. eta vs tors. theta energy: -33.568
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -463.711714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.711714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.137623 (E_RNA)
where:
Base-Base interactions energy: -313.319
where: short stacking energy: -122.988
Base-Backbone interact. energy: 0.837
local terms energy: -151.655944
where:
bonds (distance) C4'-P energy: -30.133
bonds (distance) P-C4' energy: -33.663
flat angles C4'-P-C4' energy: -35.461
flat angles P-C4'-P energy: -19.281
tors. eta vs tors. theta energy: -33.118
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -441.400854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.400854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.680380 (E_RNA)
where:
Base-Base interactions energy: -305.457
where: short stacking energy: -126.467
Base-Backbone interact. energy: 0.249
local terms energy: -136.471435
where:
bonds (distance) C4'-P energy: -30.786
bonds (distance) P-C4' energy: -29.973
flat angles C4'-P-C4' energy: -26.247
flat angles P-C4'-P energy: -21.080
tors. eta vs tors. theta energy: -28.385
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: 1
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -542.067676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.067676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.572693 (E_RNA)
where:
Base-Base interactions energy: -362.101
where: short stacking energy: -156.984
Base-Backbone interact. energy: -0.346
local terms energy: -180.125753
where:
bonds (distance) C4'-P energy: -33.547
bonds (distance) P-C4' energy: -34.259
flat angles C4'-P-C4' energy: -38.786
flat angles P-C4'-P energy: -27.000
tors. eta vs tors. theta energy: -46.534
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -554.489475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.489475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.588287 (E_RNA)
where:
Base-Base interactions energy: -381.941
where: short stacking energy: -162.737
Base-Backbone interact. energy: -0.610
local terms energy: -173.036336
where:
bonds (distance) C4'-P energy: -30.991
bonds (distance) P-C4' energy: -30.063
flat angles C4'-P-C4' energy: -40.213
flat angles P-C4'-P energy: -21.616
tors. eta vs tors. theta energy: -50.153
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -512.763565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.763565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.382624 (E_RNA)
where:
Base-Base interactions energy: -353.695
where: short stacking energy: -152.677
Base-Backbone interact. energy: -0.419
local terms energy: -159.268028
where:
bonds (distance) C4'-P energy: -30.030
bonds (distance) P-C4' energy: -32.383
flat angles C4'-P-C4' energy: -33.150
flat angles P-C4'-P energy: -20.344
tors. eta vs tors. theta energy: -43.361
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: 4, replica: 2
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -503.962256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.962256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.676660 (E_RNA)
where:
Base-Base interactions energy: -351.923
where: short stacking energy: -140.776
Base-Backbone interact. energy: -0.314
local terms energy: -152.439652
where:
bonds (distance) C4'-P energy: -30.273
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -34.758
flat angles P-C4'-P energy: -18.791
tors. eta vs tors. theta energy: -39.063
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -507.031238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.031238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.851020 (E_RNA)
where:
Base-Base interactions energy: -357.989
where: short stacking energy: -136.434
Base-Backbone interact. energy: -0.256
local terms energy: -149.605191
where:
bonds (distance) C4'-P energy: -24.580
bonds (distance) P-C4' energy: -26.937
flat angles C4'-P-C4' energy: -34.467
flat angles P-C4'-P energy: -21.817
tors. eta vs tors. theta energy: -41.803
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: 6, replica: 10
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -495.359477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.359477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.864161 (E_RNA)
where:
Base-Base interactions energy: -346.999
where: short stacking energy: -143.307
Base-Backbone interact. energy: 0.288
local terms energy: -149.153399
where:
bonds (distance) C4'-P energy: -23.306
bonds (distance) P-C4' energy: -27.496
flat angles C4'-P-C4' energy: -35.839
flat angles P-C4'-P energy: -22.544
tors. eta vs tors. theta energy: -39.968
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -478.424205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.424205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.683500 (E_RNA)
where:
Base-Base interactions energy: -320.113
where: short stacking energy: -139.976
Base-Backbone interact. energy: -0.146
local terms energy: -159.424263
where:
bonds (distance) C4'-P energy: -23.352
bonds (distance) P-C4' energy: -32.084
flat angles C4'-P-C4' energy: -34.927
flat angles P-C4'-P energy: -25.446
tors. eta vs tors. theta energy: -43.616
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: 8, replica: 5
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -463.230847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.230847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.663101 (E_RNA)
where:
Base-Base interactions energy: -318.338
where: short stacking energy: -134.060
Base-Backbone interact. energy: -0.235
local terms energy: -145.089308
where:
bonds (distance) C4'-P energy: -22.806
bonds (distance) P-C4' energy: -27.455
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -23.815
tors. eta vs tors. theta energy: -38.017
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: 9
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -437.224113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.224113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.926697 (E_RNA)
where:
Base-Base interactions energy: -305.989
where: short stacking energy: -118.738
Base-Backbone interact. energy: -0.446
local terms energy: -131.492028
where:
bonds (distance) C4'-P energy: -29.745
bonds (distance) P-C4' energy: -23.980
flat angles C4'-P-C4' energy: -26.038
flat angles P-C4'-P energy: -20.483
tors. eta vs tors. theta energy: -31.245
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -433.143372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.143372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.743262 (E_RNA)
where:
Base-Base interactions energy: -309.643
where: short stacking energy: -127.868
Base-Backbone interact. energy: 0.773
local terms energy: -124.873642
where:
bonds (distance) C4'-P energy: -19.194
bonds (distance) P-C4' energy: -27.084
flat angles C4'-P-C4' energy: -35.208
flat angles P-C4'-P energy: -15.364
tors. eta vs tors. theta energy: -28.023
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -557.506968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.506968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.651836 (E_RNA)
where:
Base-Base interactions energy: -376.652
where: short stacking energy: -166.731
Base-Backbone interact. energy: -1.051
local terms energy: -179.949289
where:
bonds (distance) C4'-P energy: -32.274
bonds (distance) P-C4' energy: -34.992
flat angles C4'-P-C4' energy: -37.736
flat angles P-C4'-P energy: -21.028
tors. eta vs tors. theta energy: -53.918
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: 1
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -524.686526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.686526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.984022 (E_RNA)
where:
Base-Base interactions energy: -362.209
where: short stacking energy: -152.265
Base-Backbone interact. energy: 0.045
local terms energy: -162.819902
where:
bonds (distance) C4'-P energy: -34.231
bonds (distance) P-C4' energy: -35.060
flat angles C4'-P-C4' energy: -32.199
flat angles P-C4'-P energy: -22.031
tors. eta vs tors. theta energy: -39.299
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -516.776701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.776701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.536994 (E_RNA)
where:
Base-Base interactions energy: -354.551
where: short stacking energy: -147.444
Base-Backbone interact. energy: -0.414
local terms energy: -162.571875
where:
bonds (distance) C4'-P energy: -29.535
bonds (distance) P-C4' energy: -26.495
flat angles C4'-P-C4' energy: -41.627
flat angles P-C4'-P energy: -20.260
tors. eta vs tors. theta energy: -44.656
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: 3
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -497.861738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.861738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.354873 (E_RNA)
where:
Base-Base interactions energy: -340.136
where: short stacking energy: -132.215
Base-Backbone interact. energy: -1.802
local terms energy: -156.416803
where:
bonds (distance) C4'-P energy: -21.714
bonds (distance) P-C4' energy: -34.775
flat angles C4'-P-C4' energy: -34.605
flat angles P-C4'-P energy: -27.691
tors. eta vs tors. theta energy: -37.631
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: 4
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -507.227150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.227150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.606441 (E_RNA)
where:
Base-Base interactions energy: -361.098
where: short stacking energy: -148.030
Base-Backbone interact. energy: -0.527
local terms energy: -145.981539
where:
bonds (distance) C4'-P energy: -25.947
bonds (distance) P-C4' energy: -26.934
flat angles C4'-P-C4' energy: -29.685
flat angles P-C4'-P energy: -21.274
tors. eta vs tors. theta energy: -42.143
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -484.557089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.557089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.674509 (E_RNA)
where:
Base-Base interactions energy: -332.345
where: short stacking energy: -142.183
Base-Backbone interact. energy: -0.266
local terms energy: -153.063861
where:
bonds (distance) C4'-P energy: -20.052
bonds (distance) P-C4' energy: -33.330
flat angles C4'-P-C4' energy: -35.658
flat angles P-C4'-P energy: -18.087
tors. eta vs tors. theta energy: -45.936
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: 7, replica: 6
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -482.705253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.705253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.074295 (E_RNA)
where:
Base-Base interactions energy: -338.058
where: short stacking energy: -137.039
Base-Backbone interact. energy: -0.033
local terms energy: -144.984188
where:
bonds (distance) C4'-P energy: -23.461
bonds (distance) P-C4' energy: -26.010
flat angles C4'-P-C4' energy: -29.280
flat angles P-C4'-P energy: -24.286
tors. eta vs tors. theta energy: -41.948
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: 5
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -452.083335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.083335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.097286 (E_RNA)
where:
Base-Base interactions energy: -307.113
where: short stacking energy: -129.670
Base-Backbone interact. energy: -1.547
local terms energy: -144.436959
where:
bonds (distance) C4'-P energy: -22.914
bonds (distance) P-C4' energy: -32.685
flat angles C4'-P-C4' energy: -32.725
flat angles P-C4'-P energy: -15.188
tors. eta vs tors. theta energy: -40.924
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: 9, replica: 9
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -418.750835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.750835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.902453 (E_RNA)
where:
Base-Base interactions energy: -292.022
where: short stacking energy: -109.741
Base-Backbone interact. energy: -0.546
local terms energy: -126.334758
where:
bonds (distance) C4'-P energy: -23.396
bonds (distance) P-C4' energy: -29.082
flat angles C4'-P-C4' energy: -24.752
flat angles P-C4'-P energy: -22.727
tors. eta vs tors. theta energy: -26.378
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: 10, replica: 8
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -420.540088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.540088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.559455 (E_RNA)
where:
Base-Base interactions energy: -294.543
where: short stacking energy: -125.102
Base-Backbone interact. energy: 2.665
local terms energy: -129.681716
where:
bonds (distance) C4'-P energy: -22.815
bonds (distance) P-C4' energy: -25.415
flat angles C4'-P-C4' energy: -31.088
flat angles P-C4'-P energy: -18.556
tors. eta vs tors. theta energy: -31.809
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: 7
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -550.922544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.922544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.005748 (E_RNA)
where:
Base-Base interactions energy: -372.654
where: short stacking energy: -146.685
Base-Backbone interact. energy: -1.923
local terms energy: -177.428264
where:
bonds (distance) C4'-P energy: -33.028
bonds (distance) P-C4' energy: -33.715
flat angles C4'-P-C4' energy: -37.859
flat angles P-C4'-P energy: -28.381
tors. eta vs tors. theta energy: -44.445
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: 2, replica: 2
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -529.481209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.481209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.294482 (E_RNA)
where:
Base-Base interactions energy: -356.873
where: short stacking energy: -142.509
Base-Backbone interact. energy: -1.015
local terms energy: -172.406764
where:
bonds (distance) C4'-P energy: -30.784
bonds (distance) P-C4' energy: -31.923
flat angles C4'-P-C4' energy: -32.028
flat angles P-C4'-P energy: -30.625
tors. eta vs tors. theta energy: -47.048
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: 3, replica: 1
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -523.755579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.755579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.419816 (E_RNA)
where:
Base-Base interactions energy: -360.536
where: short stacking energy: -155.349
Base-Backbone interact. energy: -0.008
local terms energy: -163.875528
where:
bonds (distance) C4'-P energy: -31.587
bonds (distance) P-C4' energy: -31.869
flat angles C4'-P-C4' energy: -30.867
flat angles P-C4'-P energy: -24.056
tors. eta vs tors. theta energy: -45.497
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -521.574264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.574264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.006233 (E_RNA)
where:
Base-Base interactions energy: -371.678
where: short stacking energy: -148.022
Base-Backbone interact. energy: 2.853
local terms energy: -153.180952
where:
bonds (distance) C4'-P energy: -28.862
bonds (distance) P-C4' energy: -36.475
flat angles C4'-P-C4' energy: -35.372
flat angles P-C4'-P energy: -11.719
tors. eta vs tors. theta energy: -40.753
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: 3
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -499.935610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.935610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.561998 (E_RNA)
where:
Base-Base interactions energy: -350.461
where: short stacking energy: -148.962
Base-Backbone interact. energy: -0.927
local terms energy: -149.173777
where:
bonds (distance) C4'-P energy: -24.179
bonds (distance) P-C4' energy: -31.851
flat angles C4'-P-C4' energy: -33.325
flat angles P-C4'-P energy: -19.921
tors. eta vs tors. theta energy: -39.898
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -491.409588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.409588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.492915 (E_RNA)
where:
Base-Base interactions energy: -337.706
where: short stacking energy: -140.134
Base-Backbone interact. energy: 0.070
local terms energy: -153.857115
where:
bonds (distance) C4'-P energy: -25.611
bonds (distance) P-C4' energy: -31.924
flat angles C4'-P-C4' energy: -35.931
flat angles P-C4'-P energy: -19.752
tors. eta vs tors. theta energy: -40.640
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: 7, replica: 6
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -462.522051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.522051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.058953 (E_RNA)
where:
Base-Base interactions energy: -312.643
where: short stacking energy: -131.284
Base-Backbone interact. energy: 0.198
local terms energy: -150.614304
where:
bonds (distance) C4'-P energy: -30.731
bonds (distance) P-C4' energy: -35.735
flat angles C4'-P-C4' energy: -27.471
flat angles P-C4'-P energy: -19.104
tors. eta vs tors. theta energy: -37.574
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: 9
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -455.547142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.547142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.373014 (E_RNA)
where:
Base-Base interactions energy: -301.255
where: short stacking energy: -117.452
Base-Backbone interact. energy: -0.225
local terms energy: -154.893131
where:
bonds (distance) C4'-P energy: -26.827
bonds (distance) P-C4' energy: -32.910
flat angles C4'-P-C4' energy: -32.588
flat angles P-C4'-P energy: -26.103
tors. eta vs tors. theta energy: -36.465
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -449.904424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.904424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.007472 (E_RNA)
where:
Base-Base interactions energy: -322.123
where: short stacking energy: -128.720
Base-Backbone interact. energy: -1.799
local terms energy: -127.085760
where:
bonds (distance) C4'-P energy: -23.197
bonds (distance) P-C4' energy: -20.822
flat angles C4'-P-C4' energy: -30.564
flat angles P-C4'-P energy: -16.210
tors. eta vs tors. theta energy: -36.292
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -433.963541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.963541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.868100 (E_RNA)
where:
Base-Base interactions energy: -311.266
where: short stacking energy: -114.667
Base-Backbone interact. energy: -0.699
local terms energy: -122.903554
where:
bonds (distance) C4'-P energy: -22.929
bonds (distance) P-C4' energy: -25.925
flat angles C4'-P-C4' energy: -25.316
flat angles P-C4'-P energy: -16.799
tors. eta vs tors. theta energy: -31.935
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: 7
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -561.493346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.493346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.427845 (E_RNA)
where:
Base-Base interactions energy: -379.757
where: short stacking energy: -161.443
Base-Backbone interact. energy: -0.294
local terms energy: -182.377170
where:
bonds (distance) C4'-P energy: -34.286
bonds (distance) P-C4' energy: -37.885
flat angles C4'-P-C4' energy: -32.467
flat angles P-C4'-P energy: -28.130
tors. eta vs tors. theta energy: -49.609
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: 2, replica: 2
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -536.236952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.236952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.701440 (E_RNA)
where:
Base-Base interactions energy: -365.149
where: short stacking energy: -150.381
Base-Backbone interact. energy: -0.490
local terms energy: -171.062467
where:
bonds (distance) C4'-P energy: -34.156
bonds (distance) P-C4' energy: -30.723
flat angles C4'-P-C4' energy: -34.918
flat angles P-C4'-P energy: -20.876
tors. eta vs tors. theta energy: -50.390
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -517.790662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.790662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.435084 (E_RNA)
where:
Base-Base interactions energy: -359.551
where: short stacking energy: -156.684
Base-Backbone interact. energy: -0.236
local terms energy: -158.647989
where:
bonds (distance) C4'-P energy: -24.328
bonds (distance) P-C4' energy: -35.797
flat angles C4'-P-C4' energy: -33.462
flat angles P-C4'-P energy: -14.025
tors. eta vs tors. theta energy: -51.036
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -530.224903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.224903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.024753 (E_RNA)
where:
Base-Base interactions energy: -360.605
where: short stacking energy: -146.073
Base-Backbone interact. energy: -0.526
local terms energy: -169.893999
where:
bonds (distance) C4'-P energy: -32.457
bonds (distance) P-C4' energy: -36.650
flat angles C4'-P-C4' energy: -38.367
flat angles P-C4'-P energy: -20.070
tors. eta vs tors. theta energy: -42.350
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -491.436926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.436926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.928727 (E_RNA)
where:
Base-Base interactions energy: -335.901
where: short stacking energy: -134.563
Base-Backbone interact. energy: -0.151
local terms energy: -155.876491
where:
bonds (distance) C4'-P energy: -29.714
bonds (distance) P-C4' energy: -23.722
flat angles C4'-P-C4' energy: -37.830
flat angles P-C4'-P energy: -22.078
tors. eta vs tors. theta energy: -42.533
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: 6, replica: 10
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -481.714576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.714576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.948778 (E_RNA)
where:
Base-Base interactions energy: -339.709
where: short stacking energy: -138.075
Base-Backbone interact. energy: -0.234
local terms energy: -142.005944
where:
bonds (distance) C4'-P energy: -28.796
bonds (distance) P-C4' energy: -29.105
flat angles C4'-P-C4' energy: -26.350
flat angles P-C4'-P energy: -19.798
tors. eta vs tors. theta energy: -37.956
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -480.481471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.481471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.051783 (E_RNA)
where:
Base-Base interactions energy: -321.810
where: short stacking energy: -126.480
Base-Backbone interact. energy: 1.167
local terms energy: -160.408144
where:
bonds (distance) C4'-P energy: -31.940
bonds (distance) P-C4' energy: -33.475
flat angles C4'-P-C4' energy: -28.715
flat angles P-C4'-P energy: -26.167
tors. eta vs tors. theta energy: -40.110
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: 9
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -452.451966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.451966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.062523 (E_RNA)
where:
Base-Base interactions energy: -335.189
where: short stacking energy: -129.350
Base-Backbone interact. energy: -0.015
local terms energy: -117.858991
where:
bonds (distance) C4'-P energy: -18.850
bonds (distance) P-C4' energy: -27.809
flat angles C4'-P-C4' energy: -27.061
flat angles P-C4'-P energy: -6.345
tors. eta vs tors. theta energy: -37.793
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: 8
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -459.732221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.732221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.627295 (E_RNA)
where:
Base-Base interactions energy: -319.687
where: short stacking energy: -130.408
Base-Backbone interact. energy: 1.094
local terms energy: -142.033570
where:
bonds (distance) C4'-P energy: -30.887
bonds (distance) P-C4' energy: -23.619
flat angles C4'-P-C4' energy: -33.170
flat angles P-C4'-P energy: -13.031
tors. eta vs tors. theta energy: -41.327
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: 10, replica: 5
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -456.897081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.897081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.858198 (E_RNA)
where:
Base-Base interactions energy: -314.515
where: short stacking energy: -128.163
Base-Backbone interact. energy: -0.508
local terms energy: -142.835160
where:
bonds (distance) C4'-P energy: -27.422
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -32.214
flat angles P-C4'-P energy: -11.511
tors. eta vs tors. theta energy: -41.365
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -554.367042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.367042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.147846 (E_RNA)
where:
Base-Base interactions energy: -381.855
where: short stacking energy: -159.646
Base-Backbone interact. energy: -0.330
local terms energy: -172.962961
where:
bonds (distance) C4'-P energy: -32.115
bonds (distance) P-C4' energy: -31.900
flat angles C4'-P-C4' energy: -34.541
flat angles P-C4'-P energy: -21.099
tors. eta vs tors. theta energy: -53.307
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: 2, replica: 1
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -524.693966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.693966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.907047 (E_RNA)
where:
Base-Base interactions energy: -359.424
where: short stacking energy: -152.942
Base-Backbone interact. energy: -0.197
local terms energy: -165.285692
where:
bonds (distance) C4'-P energy: -29.354
bonds (distance) P-C4' energy: -32.787
flat angles C4'-P-C4' energy: -34.749
flat angles P-C4'-P energy: -23.782
tors. eta vs tors. theta energy: -44.614
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: 2
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -530.862744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.862744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.400779 (E_RNA)
where:
Base-Base interactions energy: -370.134
where: short stacking energy: -148.099
Base-Backbone interact. energy: 0.637
local terms energy: -161.903656
where:
bonds (distance) C4'-P energy: -28.032
bonds (distance) P-C4' energy: -25.578
flat angles C4'-P-C4' energy: -37.035
flat angles P-C4'-P energy: -26.287
tors. eta vs tors. theta energy: -44.971
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: 4, replica: 4
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -524.934618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.934618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.008039 (E_RNA)
where:
Base-Base interactions energy: -360.955
where: short stacking energy: -148.157
Base-Backbone interact. energy: -0.353
local terms energy: -164.700649
where:
bonds (distance) C4'-P energy: -30.496
bonds (distance) P-C4' energy: -37.875
flat angles C4'-P-C4' energy: -33.943
flat angles P-C4'-P energy: -17.137
tors. eta vs tors. theta energy: -45.250
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: 3
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -499.759946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.759946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.403311 (E_RNA)
where:
Base-Base interactions energy: -338.793
where: short stacking energy: -140.824
Base-Backbone interact. energy: -0.167
local terms energy: -161.442952
where:
bonds (distance) C4'-P energy: -29.926
bonds (distance) P-C4' energy: -26.487
flat angles C4'-P-C4' energy: -35.525
flat angles P-C4'-P energy: -21.520
tors. eta vs tors. theta energy: -47.986
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -481.665175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.665175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.564626 (E_RNA)
where:
Base-Base interactions energy: -326.049
where: short stacking energy: -131.925
Base-Backbone interact. energy: -0.341
local terms energy: -156.174332
where:
bonds (distance) C4'-P energy: -27.561
bonds (distance) P-C4' energy: -33.144
flat angles C4'-P-C4' energy: -32.364
flat angles P-C4'-P energy: -23.402
tors. eta vs tors. theta energy: -39.703
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: 10
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -480.989561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.989561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.597744 (E_RNA)
where:
Base-Base interactions energy: -321.185
where: short stacking energy: -133.103
Base-Backbone interact. energy: -0.296
local terms energy: -160.116816
where:
bonds (distance) C4'-P energy: -31.300
bonds (distance) P-C4' energy: -29.889
flat angles C4'-P-C4' energy: -29.639
flat angles P-C4'-P energy: -28.870
tors. eta vs tors. theta energy: -40.419
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: 77
Temperature: 1.250000
Total energy: -469.946592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.946592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.773385 (E_RNA)
where:
Base-Base interactions energy: -318.226
where: short stacking energy: -142.715
Base-Backbone interact. energy: -0.767
local terms energy: -151.779794
where:
bonds (distance) C4'-P energy: -30.352
bonds (distance) P-C4' energy: -31.898
flat angles C4'-P-C4' energy: -35.110
flat angles P-C4'-P energy: -17.005
tors. eta vs tors. theta energy: -37.414
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: 9, replica: 9
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -429.058284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.058284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.987590 (E_RNA)
where:
Base-Base interactions energy: -297.902
where: short stacking energy: -119.210
Base-Backbone interact. energy: 0.285
local terms energy: -132.370641
where:
bonds (distance) C4'-P energy: -28.053
bonds (distance) P-C4' energy: -31.514
flat angles C4'-P-C4' energy: -23.287
flat angles P-C4'-P energy: -12.173
tors. eta vs tors. theta energy: -37.343
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -439.104203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.104203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.991610 (E_RNA)
where:
Base-Base interactions energy: -315.052
where: short stacking energy: -127.572
Base-Backbone interact. energy: 1.903
local terms energy: -126.842559
where:
bonds (distance) C4'-P energy: -22.227
bonds (distance) P-C4' energy: -28.572
flat angles C4'-P-C4' energy: -25.667
flat angles P-C4'-P energy: -15.028
tors. eta vs tors. theta energy: -35.349
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: 1, replica: 7
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -559.372044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.372044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.293707 (E_RNA)
where:
Base-Base interactions energy: -394.087
where: short stacking energy: -163.015
Base-Backbone interact. energy: 3.026
local terms energy: -169.232999
where:
bonds (distance) C4'-P energy: -27.177
bonds (distance) P-C4' energy: -28.211
flat angles C4'-P-C4' energy: -38.172
flat angles P-C4'-P energy: -24.894
tors. eta vs tors. theta energy: -50.779
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -535.120759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.120759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.808871 (E_RNA)
where:
Base-Base interactions energy: -369.772
where: short stacking energy: -154.566
Base-Backbone interact. energy: -0.469
local terms energy: -165.567613
where:
bonds (distance) C4'-P energy: -24.794
bonds (distance) P-C4' energy: -33.859
flat angles C4'-P-C4' energy: -33.674
flat angles P-C4'-P energy: -27.596
tors. eta vs tors. theta energy: -45.645
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -544.163575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.163575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.820352 (E_RNA)
where:
Base-Base interactions energy: -387.768
where: short stacking energy: -147.244
Base-Backbone interact. energy: 0.809
local terms energy: -157.862005
where:
bonds (distance) C4'-P energy: -28.406
bonds (distance) P-C4' energy: -28.788
flat angles C4'-P-C4' energy: -36.155
flat angles P-C4'-P energy: -20.808
tors. eta vs tors. theta energy: -43.706
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -517.456873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.456873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.094127 (E_RNA)
where:
Base-Base interactions energy: -343.070
where: short stacking energy: -150.744
Base-Backbone interact. energy: -0.649
local terms energy: -174.374807
where:
bonds (distance) C4'-P energy: -39.555
bonds (distance) P-C4' energy: -33.075
flat angles C4'-P-C4' energy: -39.567
flat angles P-C4'-P energy: -17.860
tors. eta vs tors. theta energy: -44.318
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: 5, replica: 6
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -485.584363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.584363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.008112 (E_RNA)
where:
Base-Base interactions energy: -334.243
where: short stacking energy: -131.456
Base-Backbone interact. energy: 1.185
local terms energy: -152.949436
where:
bonds (distance) C4'-P energy: -25.285
bonds (distance) P-C4' energy: -33.779
flat angles C4'-P-C4' energy: -34.422
flat angles P-C4'-P energy: -22.924
tors. eta vs tors. theta energy: -36.539
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: 6, replica: 3
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -469.494798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.494798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.683973 (E_RNA)
where:
Base-Base interactions energy: -324.443
where: short stacking energy: -131.868
Base-Backbone interact. energy: -0.852
local terms energy: -145.389232
where:
bonds (distance) C4'-P energy: -26.498
bonds (distance) P-C4' energy: -27.341
flat angles C4'-P-C4' energy: -38.148
flat angles P-C4'-P energy: -16.826
tors. eta vs tors. theta energy: -36.577
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: 7, replica: 10
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -471.811905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.811905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.539423 (E_RNA)
where:
Base-Base interactions energy: -330.305
where: short stacking energy: -139.993
Base-Backbone interact. energy: -1.207
local terms energy: -141.028249
where:
bonds (distance) C4'-P energy: -29.066
bonds (distance) P-C4' energy: -23.277
flat angles C4'-P-C4' energy: -27.896
flat angles P-C4'-P energy: -19.652
tors. eta vs tors. theta energy: -41.137
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: 8, replica: 8
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -469.126288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.126288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.495924 (E_RNA)
where:
Base-Base interactions energy: -320.339
where: short stacking energy: -117.535
Base-Backbone interact. energy: -0.919
local terms energy: -148.238114
where:
bonds (distance) C4'-P energy: -28.749
bonds (distance) P-C4' energy: -28.120
flat angles C4'-P-C4' energy: -37.365
flat angles P-C4'-P energy: -21.678
tors. eta vs tors. theta energy: -32.326
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -455.846542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.846542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.540357 (E_RNA)
where:
Base-Base interactions energy: -312.525
where: short stacking energy: -121.776
Base-Backbone interact. energy: -0.173
local terms energy: -143.842363
where:
bonds (distance) C4'-P energy: -27.025
bonds (distance) P-C4' energy: -21.330
flat angles C4'-P-C4' energy: -29.666
flat angles P-C4'-P energy: -19.928
tors. eta vs tors. theta energy: -45.894
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: 9
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -444.987496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.987496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.205699 (E_RNA)
where:
Base-Base interactions energy: -297.337
where: short stacking energy: -115.231
Base-Backbone interact. energy: -1.331
local terms energy: -147.537971
where:
bonds (distance) C4'-P energy: -27.998
bonds (distance) P-C4' energy: -29.184
flat angles C4'-P-C4' energy: -31.700
flat angles P-C4'-P energy: -22.233
tors. eta vs tors. theta energy: -36.423
Dist. restrs. and SS energy: 1.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -548.231740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.231740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.779199 (E_RNA)
where:
Base-Base interactions energy: -382.737
where: short stacking energy: -161.516
Base-Backbone interact. energy: -0.078
local terms energy: -165.963477
where:
bonds (distance) C4'-P energy: -25.488
bonds (distance) P-C4' energy: -32.596
flat angles C4'-P-C4' energy: -27.851
flat angles P-C4'-P energy: -29.887
tors. eta vs tors. theta energy: -50.141
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: 2, replica: 1
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -541.887139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.887139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.762770 (E_RNA)
where:
Base-Base interactions energy: -358.385
where: short stacking energy: -155.325
Base-Backbone interact. energy: -0.650
local terms energy: -183.728003
where:
bonds (distance) C4'-P energy: -39.683
bonds (distance) P-C4' energy: -34.798
flat angles C4'-P-C4' energy: -38.521
flat angles P-C4'-P energy: -23.711
tors. eta vs tors. theta energy: -47.015
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -531.136629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.136629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.288264 (E_RNA)
where:
Base-Base interactions energy: -369.920
where: short stacking energy: -152.833
Base-Backbone interact. energy: 0.089
local terms energy: -161.457113
where:
bonds (distance) C4'-P energy: -22.486
bonds (distance) P-C4' energy: -32.718
flat angles C4'-P-C4' energy: -34.845
flat angles P-C4'-P energy: -20.238
tors. eta vs tors. theta energy: -51.171
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: 4, replica: 6
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -503.736522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.736522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.587515 (E_RNA)
where:
Base-Base interactions energy: -340.957
where: short stacking energy: -127.805
Base-Backbone interact. energy: -0.117
local terms energy: -163.513558
where:
bonds (distance) C4'-P energy: -31.818
bonds (distance) P-C4' energy: -34.071
flat angles C4'-P-C4' energy: -36.433
flat angles P-C4'-P energy: -23.136
tors. eta vs tors. theta energy: -38.056
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -498.642887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.642887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.218426 (E_RNA)
where:
Base-Base interactions energy: -335.388
where: short stacking energy: -135.836
Base-Backbone interact. energy: -0.577
local terms energy: -163.254200
where:
bonds (distance) C4'-P energy: -29.130
bonds (distance) P-C4' energy: -34.233
flat angles C4'-P-C4' energy: -33.480
flat angles P-C4'-P energy: -22.688
tors. eta vs tors. theta energy: -43.723
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: 6, replica: 10
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -484.551881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.551881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.744778 (E_RNA)
where:
Base-Base interactions energy: -335.914
where: short stacking energy: -141.725
Base-Backbone interact. energy: -0.079
local terms energy: -149.751737
where:
bonds (distance) C4'-P energy: -28.481
bonds (distance) P-C4' energy: -34.277
flat angles C4'-P-C4' energy: -27.536
flat angles P-C4'-P energy: -16.977
tors. eta vs tors. theta energy: -42.481
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: 7, replica: 3
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -468.735758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.735758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.323239 (E_RNA)
where:
Base-Base interactions energy: -334.666
where: short stacking energy: -146.146
Base-Backbone interact. energy: 3.221
local terms energy: -137.878864
where:
bonds (distance) C4'-P energy: -32.857
bonds (distance) P-C4' energy: -25.776
flat angles C4'-P-C4' energy: -20.206
flat angles P-C4'-P energy: -21.762
tors. eta vs tors. theta energy: -37.278
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: 5
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -466.203676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.203676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.487297 (E_RNA)
where:
Base-Base interactions energy: -311.509
where: short stacking energy: -126.947
Base-Backbone interact. energy: -0.163
local terms energy: -154.815610
where:
bonds (distance) C4'-P energy: -29.554
bonds (distance) P-C4' energy: -30.546
flat angles C4'-P-C4' energy: -32.400
flat angles P-C4'-P energy: -23.823
tors. eta vs tors. theta energy: -38.492
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: 8
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -446.990825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.990825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.783321 (E_RNA)
where:
Base-Base interactions energy: -313.573
where: short stacking energy: -119.627
Base-Backbone interact. energy: 0.312
local terms energy: -134.523101
where:
bonds (distance) C4'-P energy: -30.318
bonds (distance) P-C4' energy: -28.955
flat angles C4'-P-C4' energy: -28.229
flat angles P-C4'-P energy: -14.359
tors. eta vs tors. theta energy: -32.662
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -420.264506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.264506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.880342 (E_RNA)
where:
Base-Base interactions energy: -301.907
where: short stacking energy: -108.662
Base-Backbone interact. energy: 2.558
local terms energy: -121.531053
where:
bonds (distance) C4'-P energy: -26.541
bonds (distance) P-C4' energy: -26.823
flat angles C4'-P-C4' energy: -31.110
flat angles P-C4'-P energy: -9.335
tors. eta vs tors. theta energy: -27.722
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -548.719484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.719484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.022177 (E_RNA)
where:
Base-Base interactions energy: -370.619
where: short stacking energy: -153.047
Base-Backbone interact. energy: -0.808
local terms energy: -177.594821
where:
bonds (distance) C4'-P energy: -39.079
bonds (distance) P-C4' energy: -30.285
flat angles C4'-P-C4' energy: -33.645
flat angles P-C4'-P energy: -26.099
tors. eta vs tors. theta energy: -48.486
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: 2, replica: 7
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -551.297883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.297883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.614853 (E_RNA)
where:
Base-Base interactions energy: -370.695
where: short stacking energy: -155.047
Base-Backbone interact. energy: -0.168
local terms energy: -180.751978
where:
bonds (distance) C4'-P energy: -33.568
bonds (distance) P-C4' energy: -31.762
flat angles C4'-P-C4' energy: -38.288
flat angles P-C4'-P energy: -26.163
tors. eta vs tors. theta energy: -50.971
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -541.238038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.238038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.969132 (E_RNA)
where:
Base-Base interactions energy: -379.838
where: short stacking energy: -164.702
Base-Backbone interact. energy: -0.504
local terms energy: -161.627836
where:
bonds (distance) C4'-P energy: -27.759
bonds (distance) P-C4' energy: -31.433
flat angles C4'-P-C4' energy: -34.510
flat angles P-C4'-P energy: -19.811
tors. eta vs tors. theta energy: -48.115
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: 4, replica: 6
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -501.859746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.859746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.331154 (E_RNA)
where:
Base-Base interactions energy: -350.541
where: short stacking energy: -139.869
Base-Backbone interact. energy: 1.124
local terms energy: -152.914309
where:
bonds (distance) C4'-P energy: -35.762
bonds (distance) P-C4' energy: -33.185
flat angles C4'-P-C4' energy: -30.131
flat angles P-C4'-P energy: -19.066
tors. eta vs tors. theta energy: -34.770
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -498.023615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.023615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.439131 (E_RNA)
where:
Base-Base interactions energy: -336.635
where: short stacking energy: -131.952
Base-Backbone interact. energy: -0.204
local terms energy: -161.600074
where:
bonds (distance) C4'-P energy: -32.419
bonds (distance) P-C4' energy: -37.377
flat angles C4'-P-C4' energy: -32.033
flat angles P-C4'-P energy: -21.016
tors. eta vs tors. theta energy: -38.756
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -510.583997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.583997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.125938 (E_RNA)
where:
Base-Base interactions energy: -347.634
where: short stacking energy: -159.248
Base-Backbone interact. energy: 0.426
local terms energy: -163.917705
where:
bonds (distance) C4'-P energy: -25.730
bonds (distance) P-C4' energy: -32.374
flat angles C4'-P-C4' energy: -34.519
flat angles P-C4'-P energy: -23.501
tors. eta vs tors. theta energy: -47.794
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: 5
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -457.443404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.443404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.740253 (E_RNA)
where:
Base-Base interactions energy: -318.023
where: short stacking energy: -134.133
Base-Backbone interact. energy: -0.232
local terms energy: -139.485957
where:
bonds (distance) C4'-P energy: -29.569
bonds (distance) P-C4' energy: -29.417
flat angles C4'-P-C4' energy: -32.052
flat angles P-C4'-P energy: -15.543
tors. eta vs tors. theta energy: -32.905
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: 3
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -472.667800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.667800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.004142 (E_RNA)
where:
Base-Base interactions energy: -339.308
where: short stacking energy: -137.843
Base-Backbone interact. energy: -0.059
local terms energy: -133.638049
where:
bonds (distance) C4'-P energy: -22.752
bonds (distance) P-C4' energy: -25.681
flat angles C4'-P-C4' energy: -32.636
flat angles P-C4'-P energy: -12.670
tors. eta vs tors. theta energy: -39.898
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: 80
Temperature: 1.300000
Total energy: -462.823546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.823546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.118368 (E_RNA)
where:
Base-Base interactions energy: -318.211
where: short stacking energy: -126.796
Base-Backbone interact. energy: 0.541
local terms energy: -145.448944
where:
bonds (distance) C4'-P energy: -31.324
bonds (distance) P-C4' energy: -29.766
flat angles C4'-P-C4' energy: -23.853
flat angles P-C4'-P energy: -22.113
tors. eta vs tors. theta energy: -38.393
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -451.722831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.722831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.459073 (E_RNA)
where:
Base-Base interactions energy: -319.928
where: short stacking energy: -135.162
Base-Backbone interact. energy: -0.426
local terms energy: -133.105304
where:
bonds (distance) C4'-P energy: -24.933
bonds (distance) P-C4' energy: -26.455
flat angles C4'-P-C4' energy: -23.483
flat angles P-C4'-P energy: -19.737
tors. eta vs tors. theta energy: -38.497
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -556.347446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.347446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.477786 (E_RNA)
where:
Base-Base interactions energy: -377.844
where: short stacking energy: -165.891
Base-Backbone interact. energy: -0.641
local terms energy: -177.993467
where:
bonds (distance) C4'-P energy: -37.880
bonds (distance) P-C4' energy: -34.878
flat angles C4'-P-C4' energy: -33.547
flat angles P-C4'-P energy: -21.476
tors. eta vs tors. theta energy: -50.213
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -540.187238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.187238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.754082 (E_RNA)
where:
Base-Base interactions energy: -375.877
where: short stacking energy: -149.471
Base-Backbone interact. energy: -0.272
local terms energy: -164.605490
where:
bonds (distance) C4'-P energy: -32.890
bonds (distance) P-C4' energy: -35.001
flat angles C4'-P-C4' energy: -32.023
flat angles P-C4'-P energy: -20.182
tors. eta vs tors. theta energy: -44.509
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -530.206578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.206578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.494425 (E_RNA)
where:
Base-Base interactions energy: -373.819
where: short stacking energy: -140.073
Base-Backbone interact. energy: 0.342
local terms energy: -157.017035
where:
bonds (distance) C4'-P energy: -33.655
bonds (distance) P-C4' energy: -27.254
flat angles C4'-P-C4' energy: -31.323
flat angles P-C4'-P energy: -19.861
tors. eta vs tors. theta energy: -44.924
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -511.593576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.593576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.806269 (E_RNA)
where:
Base-Base interactions energy: -352.823
where: short stacking energy: -142.428
Base-Backbone interact. energy: 5.811
local terms energy: -164.793985
where:
bonds (distance) C4'-P energy: -32.869
bonds (distance) P-C4' energy: -34.815
flat angles C4'-P-C4' energy: -30.293
flat angles P-C4'-P energy: -21.741
tors. eta vs tors. theta energy: -45.075
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: 10
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -516.683236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.683236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.490440 (E_RNA)
where:
Base-Base interactions energy: -342.905
where: short stacking energy: -135.850
Base-Backbone interact. energy: -0.119
local terms energy: -174.466196
where:
bonds (distance) C4'-P energy: -33.425
bonds (distance) P-C4' energy: -34.928
flat angles C4'-P-C4' energy: -36.015
flat angles P-C4'-P energy: -21.568
tors. eta vs tors. theta energy: -48.529
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: 2
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -478.330009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.330009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.793081 (E_RNA)
where:
Base-Base interactions energy: -333.297
where: short stacking energy: -141.809
Base-Backbone interact. energy: -0.096
local terms energy: -145.399348
where:
bonds (distance) C4'-P energy: -19.331
bonds (distance) P-C4' energy: -32.612
flat angles C4'-P-C4' energy: -31.879
flat angles P-C4'-P energy: -19.171
tors. eta vs tors. theta energy: -42.408
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -464.995989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.995989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.359874 (E_RNA)
where:
Base-Base interactions energy: -330.282
where: short stacking energy: -137.553
Base-Backbone interact. energy: -0.676
local terms energy: -134.401526
where:
bonds (distance) C4'-P energy: -25.091
bonds (distance) P-C4' energy: -33.465
flat angles C4'-P-C4' energy: -21.233
flat angles P-C4'-P energy: -14.945
tors. eta vs tors. theta energy: -39.667
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -466.155992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.155992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.903188 (E_RNA)
where:
Base-Base interactions energy: -325.022
where: short stacking energy: -134.201
Base-Backbone interact. energy: -0.272
local terms energy: -141.609320
where:
bonds (distance) C4'-P energy: -26.101
bonds (distance) P-C4' energy: -28.618
flat angles C4'-P-C4' energy: -36.067
flat angles P-C4'-P energy: -13.762
tors. eta vs tors. theta energy: -37.061
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -455.407351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.407351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.221127 (E_RNA)
where:
Base-Base interactions energy: -312.220
where: short stacking energy: -120.809
Base-Backbone interact. energy: -0.520
local terms energy: -143.481857
where:
bonds (distance) C4'-P energy: -28.083
bonds (distance) P-C4' energy: -29.203
flat angles C4'-P-C4' energy: -34.154
flat angles P-C4'-P energy: -18.961
tors. eta vs tors. theta energy: -33.081
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: 81
Temperature: 1.350000
Total energy: -432.662444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.662444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.434724 (E_RNA)
where:
Base-Base interactions energy: -292.430
where: short stacking energy: -126.541
Base-Backbone interact. energy: -0.128
local terms energy: -140.876928
where:
bonds (distance) C4'-P energy: -23.611
bonds (distance) P-C4' energy: -30.950
flat angles C4'-P-C4' energy: -30.826
flat angles P-C4'-P energy: -19.273
tors. eta vs tors. theta energy: -36.218
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: 1, replica: 7
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -550.348782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.348782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.923260 (E_RNA)
where:
Base-Base interactions energy: -373.162
where: short stacking energy: -154.954
Base-Backbone interact. energy: -0.680
local terms energy: -177.081455
where:
bonds (distance) C4'-P energy: -35.316
bonds (distance) P-C4' energy: -32.762
flat angles C4'-P-C4' energy: -38.570
flat angles P-C4'-P energy: -22.294
tors. eta vs tors. theta energy: -48.138
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -550.672677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.672677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.898465 (E_RNA)
where:
Base-Base interactions energy: -386.296
where: short stacking energy: -158.506
Base-Backbone interact. energy: 3.619
local terms energy: -168.221523
where:
bonds (distance) C4'-P energy: -32.808
bonds (distance) P-C4' energy: -36.081
flat angles C4'-P-C4' energy: -35.197
flat angles P-C4'-P energy: -20.362
tors. eta vs tors. theta energy: -43.773
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: 6
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -529.509842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.509842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.045717 (E_RNA)
where:
Base-Base interactions energy: -370.151
where: short stacking energy: -156.220
Base-Backbone interact. energy: -0.226
local terms energy: -159.668555
where:
bonds (distance) C4'-P energy: -25.620
bonds (distance) P-C4' energy: -28.955
flat angles C4'-P-C4' energy: -32.277
flat angles P-C4'-P energy: -25.124
tors. eta vs tors. theta energy: -47.693
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: 4
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -528.835390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.835390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.069196 (E_RNA)
where:
Base-Base interactions energy: -377.116
where: short stacking energy: -150.054
Base-Backbone interact. energy: -0.872
local terms energy: -151.081959
where:
bonds (distance) C4'-P energy: -21.334
bonds (distance) P-C4' energy: -31.082
flat angles C4'-P-C4' energy: -33.805
flat angles P-C4'-P energy: -17.029
tors. eta vs tors. theta energy: -47.832
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -498.449677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.449677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.399501 (E_RNA)
where:
Base-Base interactions energy: -341.948
where: short stacking energy: -144.870
Base-Backbone interact. energy: 0.573
local terms energy: -158.024199
where:
bonds (distance) C4'-P energy: -28.784
bonds (distance) P-C4' energy: -30.054
flat angles C4'-P-C4' energy: -38.164
flat angles P-C4'-P energy: -19.166
tors. eta vs tors. theta energy: -41.857
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: 6, replica: 2
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -477.012268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.012268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.916322 (E_RNA)
where:
Base-Base interactions energy: -318.988
where: short stacking energy: -120.926
Base-Backbone interact. energy: -0.255
local terms energy: -158.674257
where:
bonds (distance) C4'-P energy: -26.357
bonds (distance) P-C4' energy: -39.042
flat angles C4'-P-C4' energy: -35.181
flat angles P-C4'-P energy: -17.745
tors. eta vs tors. theta energy: -40.350
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: 7, replica: 8
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -475.132292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.132292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.802354 (E_RNA)
where:
Base-Base interactions energy: -319.449
where: short stacking energy: -124.313
Base-Backbone interact. energy: -0.236
local terms energy: -156.116734
where:
bonds (distance) C4'-P energy: -27.370
bonds (distance) P-C4' energy: -29.876
flat angles C4'-P-C4' energy: -34.973
flat angles P-C4'-P energy: -23.429
tors. eta vs tors. theta energy: -40.469
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -453.867724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.867724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.302263 (E_RNA)
where:
Base-Base interactions energy: -305.591
where: short stacking energy: -125.862
Base-Backbone interact. energy: 1.345
local terms energy: -151.056284
where:
bonds (distance) C4'-P energy: -21.041
bonds (distance) P-C4' energy: -35.883
flat angles C4'-P-C4' energy: -34.151
flat angles P-C4'-P energy: -25.584
tors. eta vs tors. theta energy: -34.398
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: 9, replica: 3
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -465.677939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.677939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.072421 (E_RNA)
where:
Base-Base interactions energy: -328.928
where: short stacking energy: -124.101
Base-Backbone interact. energy: -0.163
local terms energy: -136.981232
where:
bonds (distance) C4'-P energy: -25.603
bonds (distance) P-C4' energy: -24.245
flat angles C4'-P-C4' energy: -29.886
flat angles P-C4'-P energy: -20.963
tors. eta vs tors. theta energy: -36.285
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: 9
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -427.247206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.247206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.444321 (E_RNA)
where:
Base-Base interactions energy: -296.836
where: short stacking energy: -115.065
Base-Backbone interact. energy: -0.517
local terms energy: -130.091510
where:
bonds (distance) C4'-P energy: -25.185
bonds (distance) P-C4' energy: -26.944
flat angles C4'-P-C4' energy: -28.978
flat angles P-C4'-P energy: -19.149
tors. eta vs tors. theta energy: -29.836
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: 1, replica: 7
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -550.564181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.564181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.851811 (E_RNA)
where:
Base-Base interactions energy: -381.693
where: short stacking energy: -164.544
Base-Backbone interact. energy: -0.188
local terms energy: -168.970472
where:
bonds (distance) C4'-P energy: -34.810
bonds (distance) P-C4' energy: -28.420
flat angles C4'-P-C4' energy: -32.853
flat angles P-C4'-P energy: -27.989
tors. eta vs tors. theta energy: -44.898
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -546.472902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.472902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.251671 (E_RNA)
where:
Base-Base interactions energy: -381.107
where: short stacking energy: -158.012
Base-Backbone interact. energy: -0.809
local terms energy: -165.335719
where:
bonds (distance) C4'-P energy: -24.025
bonds (distance) P-C4' energy: -37.681
flat angles C4'-P-C4' energy: -34.895
flat angles P-C4'-P energy: -24.775
tors. eta vs tors. theta energy: -43.961
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: 3, replica: 6
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -517.374548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.374548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.695751 (E_RNA)
where:
Base-Base interactions energy: -362.816
where: short stacking energy: -157.786
Base-Backbone interact. energy: -0.490
local terms energy: -154.389914
where:
bonds (distance) C4'-P energy: -26.597
bonds (distance) P-C4' energy: -21.145
flat angles C4'-P-C4' energy: -32.228
flat angles P-C4'-P energy: -25.224
tors. eta vs tors. theta energy: -49.196
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -521.366653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.366653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.598409 (E_RNA)
where:
Base-Base interactions energy: -353.526
where: short stacking energy: -150.622
Base-Backbone interact. energy: -1.066
local terms energy: -168.006817
where:
bonds (distance) C4'-P energy: -29.242
bonds (distance) P-C4' energy: -30.621
flat angles C4'-P-C4' energy: -34.356
flat angles P-C4'-P energy: -25.002
tors. eta vs tors. theta energy: -48.786
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -497.601109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.601109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.231501 (E_RNA)
where:
Base-Base interactions energy: -347.741
where: short stacking energy: -148.671
Base-Backbone interact. energy: 0.818
local terms energy: -151.308401
where:
bonds (distance) C4'-P energy: -24.580
bonds (distance) P-C4' energy: -29.437
flat angles C4'-P-C4' energy: -36.016
flat angles P-C4'-P energy: -23.613
tors. eta vs tors. theta energy: -37.662
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -491.577832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.577832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.184289 (E_RNA)
where:
Base-Base interactions energy: -342.818
where: short stacking energy: -132.817
Base-Backbone interact. energy: -0.379
local terms energy: -148.987045
where:
bonds (distance) C4'-P energy: -22.252
bonds (distance) P-C4' energy: -33.237
flat angles C4'-P-C4' energy: -26.316
flat angles P-C4'-P energy: -23.899
tors. eta vs tors. theta energy: -43.283
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -479.857886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.857886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.436364 (E_RNA)
where:
Base-Base interactions energy: -320.353
where: short stacking energy: -132.424
Base-Backbone interact. energy: -1.022
local terms energy: -159.061829
where:
bonds (distance) C4'-P energy: -31.072
bonds (distance) P-C4' energy: -32.853
flat angles C4'-P-C4' energy: -35.776
flat angles P-C4'-P energy: -18.934
tors. eta vs tors. theta energy: -40.428
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: 3
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -454.093068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.093068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.495413 (E_RNA)
where:
Base-Base interactions energy: -313.749
where: short stacking energy: -133.863
Base-Backbone interact. energy: -0.204
local terms energy: -140.542468
where:
bonds (distance) C4'-P energy: -27.586
bonds (distance) P-C4' energy: -31.598
flat angles C4'-P-C4' energy: -23.927
flat angles P-C4'-P energy: -24.401
tors. eta vs tors. theta energy: -33.031
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: 5
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -446.402158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.402158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.141804 (E_RNA)
where:
Base-Base interactions energy: -300.624
where: short stacking energy: -117.568
Base-Backbone interact. energy: -0.444
local terms energy: -146.074678
where:
bonds (distance) C4'-P energy: -28.066
bonds (distance) P-C4' energy: -23.767
flat angles C4'-P-C4' energy: -36.678
flat angles P-C4'-P energy: -20.376
tors. eta vs tors. theta energy: -37.187
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -412.131787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.131787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.653464 (E_RNA)
where:
Base-Base interactions energy: -297.026
where: short stacking energy: -119.022
Base-Backbone interact. energy: -0.011
local terms energy: -115.615906
where:
bonds (distance) C4'-P energy: -21.494
bonds (distance) P-C4' energy: -24.203
flat angles C4'-P-C4' energy: -25.835
flat angles P-C4'-P energy: -10.407
tors. eta vs tors. theta energy: -33.676
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: 84
Temperature: 0.900000
Total energy: -555.052989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.052989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.815555 (E_RNA)
where:
Base-Base interactions energy: -381.273
where: short stacking energy: -157.918
Base-Backbone interact. energy: 2.758
local terms energy: -177.300737
where:
bonds (distance) C4'-P energy: -32.187
bonds (distance) P-C4' energy: -32.043
flat angles C4'-P-C4' energy: -34.626
flat angles P-C4'-P energy: -31.502
tors. eta vs tors. theta energy: -46.942
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -540.935320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.935320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.775769 (E_RNA)
where:
Base-Base interactions energy: -372.911
where: short stacking energy: -143.603
Base-Backbone interact. energy: -1.768
local terms energy: -167.096883
where:
bonds (distance) C4'-P energy: -33.146
bonds (distance) P-C4' energy: -33.831
flat angles C4'-P-C4' energy: -31.613
flat angles P-C4'-P energy: -22.822
tors. eta vs tors. theta energy: -45.685
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -544.757480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.757480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.057790 (E_RNA)
where:
Base-Base interactions energy: -385.141
where: short stacking energy: -143.580
Base-Backbone interact. energy: -0.789
local terms energy: -159.128328
where:
bonds (distance) C4'-P energy: -31.109
bonds (distance) P-C4' energy: -38.561
flat angles C4'-P-C4' energy: -30.183
flat angles P-C4'-P energy: -18.792
tors. eta vs tors. theta energy: -40.482
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: 6
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -520.958157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.958157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.064344 (E_RNA)
where:
Base-Base interactions energy: -345.837
where: short stacking energy: -156.233
Base-Backbone interact. energy: -0.428
local terms energy: -175.799581
where:
bonds (distance) C4'-P energy: -33.590
bonds (distance) P-C4' energy: -29.908
flat angles C4'-P-C4' energy: -34.792
flat angles P-C4'-P energy: -25.558
tors. eta vs tors. theta energy: -51.952
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: 5, replica: 10
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -492.672109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.672109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.022512 (E_RNA)
where:
Base-Base interactions energy: -339.397
where: short stacking energy: -139.853
Base-Backbone interact. energy: 0.455
local terms energy: -155.079868
where:
bonds (distance) C4'-P energy: -23.334
bonds (distance) P-C4' energy: -31.046
flat angles C4'-P-C4' energy: -34.281
flat angles P-C4'-P energy: -25.088
tors. eta vs tors. theta energy: -41.330
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -486.375941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.375941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.993383 (E_RNA)
where:
Base-Base interactions energy: -336.713
where: short stacking energy: -129.765
Base-Backbone interact. energy: -0.249
local terms energy: -150.031214
where:
bonds (distance) C4'-P energy: -28.490
bonds (distance) P-C4' energy: -28.769
flat angles C4'-P-C4' energy: -25.187
flat angles P-C4'-P energy: -24.612
tors. eta vs tors. theta energy: -42.973
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -461.041052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.041052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.312321 (E_RNA)
where:
Base-Base interactions energy: -320.662
where: short stacking energy: -120.266
Base-Backbone interact. energy: -0.695
local terms energy: -139.955133
where:
bonds (distance) C4'-P energy: -30.876
bonds (distance) P-C4' energy: -27.479
flat angles C4'-P-C4' energy: -35.180
flat angles P-C4'-P energy: -16.082
tors. eta vs tors. theta energy: -30.338
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: 2
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -463.170180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.170180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.982529 (E_RNA)
where:
Base-Base interactions energy: -319.021
where: short stacking energy: -122.531
Base-Backbone interact. energy: -0.480
local terms energy: -144.481695
where:
bonds (distance) C4'-P energy: -37.688
bonds (distance) P-C4' energy: -17.854
flat angles C4'-P-C4' energy: -29.190
flat angles P-C4'-P energy: -23.004
tors. eta vs tors. theta energy: -36.746
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: 5
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -437.022951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.022951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.282069 (E_RNA)
where:
Base-Base interactions energy: -302.773
where: short stacking energy: -111.150
Base-Backbone interact. energy: -0.269
local terms energy: -134.240545
where:
bonds (distance) C4'-P energy: -30.460
bonds (distance) P-C4' energy: -23.822
flat angles C4'-P-C4' energy: -35.837
flat angles P-C4'-P energy: -14.299
tors. eta vs tors. theta energy: -29.823
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: 84
Temperature: 1.350000
Total energy: -438.795567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.795567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.542264 (E_RNA)
where:
Base-Base interactions energy: -318.009
where: short stacking energy: -125.036
Base-Backbone interact. energy: -0.183
local terms energy: -121.350156
where:
bonds (distance) C4'-P energy: -24.638
bonds (distance) P-C4' energy: -23.004
flat angles C4'-P-C4' energy: -20.786
flat angles P-C4'-P energy: -17.669
tors. eta vs tors. theta energy: -35.252
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: 1
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -558.050861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.050861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.392623 (E_RNA)
where:
Base-Base interactions energy: -377.629
where: short stacking energy: -153.581
Base-Backbone interact. energy: -0.800
local terms energy: -179.963238
where:
bonds (distance) C4'-P energy: -34.560
bonds (distance) P-C4' energy: -35.310
flat angles C4'-P-C4' energy: -33.831
flat angles P-C4'-P energy: -25.885
tors. eta vs tors. theta energy: -50.377
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -553.910925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.910925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.457356 (E_RNA)
where:
Base-Base interactions energy: -371.557
where: short stacking energy: -147.937
Base-Backbone interact. energy: -0.295
local terms energy: -182.604493
where:
bonds (distance) C4'-P energy: -33.185
bonds (distance) P-C4' energy: -35.984
flat angles C4'-P-C4' energy: -34.676
flat angles P-C4'-P energy: -32.337
tors. eta vs tors. theta energy: -46.424
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: 7
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -539.358816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.358816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.063756 (E_RNA)
where:
Base-Base interactions energy: -365.193
where: short stacking energy: -155.124
Base-Backbone interact. energy: 0.361
local terms energy: -175.231976
where:
bonds (distance) C4'-P energy: -34.292
bonds (distance) P-C4' energy: -30.637
flat angles C4'-P-C4' energy: -36.608
flat angles P-C4'-P energy: -26.772
tors. eta vs tors. theta energy: -46.923
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: 10
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -506.693329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.693329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.089193 (E_RNA)
where:
Base-Base interactions energy: -357.830
where: short stacking energy: -146.784
Base-Backbone interact. energy: -0.232
local terms energy: -149.027706
where:
bonds (distance) C4'-P energy: -27.628
bonds (distance) P-C4' energy: -22.193
flat angles C4'-P-C4' energy: -36.217
flat angles P-C4'-P energy: -22.758
tors. eta vs tors. theta energy: -40.232
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: 6
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -495.876944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.876944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.381817 (E_RNA)
where:
Base-Base interactions energy: -337.466
where: short stacking energy: -124.884
Base-Backbone interact. energy: -0.276
local terms energy: -158.639724
where:
bonds (distance) C4'-P energy: -35.938
bonds (distance) P-C4' energy: -29.442
flat angles C4'-P-C4' energy: -30.137
flat angles P-C4'-P energy: -27.007
tors. eta vs tors. theta energy: -36.116
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -499.803467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.803467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.332854 (E_RNA)
where:
Base-Base interactions energy: -334.514
where: short stacking energy: -138.346
Base-Backbone interact. energy: -0.989
local terms energy: -164.830422
where:
bonds (distance) C4'-P energy: -36.471
bonds (distance) P-C4' energy: -31.738
flat angles C4'-P-C4' energy: -36.582
flat angles P-C4'-P energy: -25.108
tors. eta vs tors. theta energy: -34.930
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: 8
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -477.462917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.462917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.192550 (E_RNA)
where:
Base-Base interactions energy: -327.747
where: short stacking energy: -132.255
Base-Backbone interact. energy: -0.689
local terms energy: -149.755777
where:
bonds (distance) C4'-P energy: -29.958
bonds (distance) P-C4' energy: -31.284
flat angles C4'-P-C4' energy: -31.097
flat angles P-C4'-P energy: -22.145
tors. eta vs tors. theta energy: -35.271
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: 2
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -466.888372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.888372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.334853 (E_RNA)
where:
Base-Base interactions energy: -316.587
where: short stacking energy: -127.456
Base-Backbone interact. energy: 1.223
local terms energy: -151.971154
where:
bonds (distance) C4'-P energy: -29.898
bonds (distance) P-C4' energy: -29.649
flat angles C4'-P-C4' energy: -30.437
flat angles P-C4'-P energy: -21.846
tors. eta vs tors. theta energy: -40.141
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -434.059018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.059018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.255781 (E_RNA)
where:
Base-Base interactions energy: -313.498
where: short stacking energy: -130.614
Base-Backbone interact. energy: -0.464
local terms energy: -122.294106
where:
bonds (distance) C4'-P energy: -12.921
bonds (distance) P-C4' energy: -34.163
flat angles C4'-P-C4' energy: -30.322
flat angles P-C4'-P energy: -9.351
tors. eta vs tors. theta energy: -35.537
Dist. restrs. and SS energy: 2.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -451.623121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.623121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.619414 (E_RNA)
where:
Base-Base interactions energy: -313.658
where: short stacking energy: -126.069
Base-Backbone interact. energy: -0.770
local terms energy: -138.191681
where:
bonds (distance) C4'-P energy: -31.095
bonds (distance) P-C4' energy: -22.755
flat angles C4'-P-C4' energy: -30.294
flat angles P-C4'-P energy: -15.553
tors. eta vs tors. theta energy: -38.495
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: 1, replica: 4
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -569.803358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.803358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.968698 (E_RNA)
where:
Base-Base interactions energy: -386.124
where: short stacking energy: -157.019
Base-Backbone interact. energy: -0.724
local terms energy: -183.120591
where:
bonds (distance) C4'-P energy: -32.943
bonds (distance) P-C4' energy: -32.374
flat angles C4'-P-C4' energy: -37.368
flat angles P-C4'-P energy: -28.158
tors. eta vs tors. theta energy: -52.277
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: 86
Temperature: 0.950000
Total energy: -546.228814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.228814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.722856 (E_RNA)
where:
Base-Base interactions energy: -374.164
where: short stacking energy: -142.850
Base-Backbone interact. energy: -1.104
local terms energy: -171.455531
where:
bonds (distance) C4'-P energy: -24.365
bonds (distance) P-C4' energy: -39.715
flat angles C4'-P-C4' energy: -39.532
flat angles P-C4'-P energy: -21.092
tors. eta vs tors. theta energy: -46.752
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: 7
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -521.719795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.719795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.272291 (E_RNA)
where:
Base-Base interactions energy: -357.960
where: short stacking energy: -153.737
Base-Backbone interact. energy: -0.019
local terms energy: -164.293614
where:
bonds (distance) C4'-P energy: -31.951
bonds (distance) P-C4' energy: -31.169
flat angles C4'-P-C4' energy: -27.389
flat angles P-C4'-P energy: -25.541
tors. eta vs tors. theta energy: -48.244
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: 10
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -507.536685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.536685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.855461 (E_RNA)
where:
Base-Base interactions energy: -344.666
where: short stacking energy: -142.248
Base-Backbone interact. energy: 0.318
local terms energy: -163.507420
where:
bonds (distance) C4'-P energy: -29.837
bonds (distance) P-C4' energy: -34.387
flat angles C4'-P-C4' energy: -34.105
flat angles P-C4'-P energy: -18.082
tors. eta vs tors. theta energy: -47.097
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: 3
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -485.859789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.859789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.758940 (E_RNA)
where:
Base-Base interactions energy: -336.546
where: short stacking energy: -140.105
Base-Backbone interact. energy: -0.366
local terms energy: -149.847424
where:
bonds (distance) C4'-P energy: -31.825
bonds (distance) P-C4' energy: -34.921
flat angles C4'-P-C4' energy: -31.430
flat angles P-C4'-P energy: -14.464
tors. eta vs tors. theta energy: -37.207
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -501.046272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.046272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.396516 (E_RNA)
where:
Base-Base interactions energy: -339.953
where: short stacking energy: -138.824
Base-Backbone interact. energy: 0.834
local terms energy: -162.277304
where:
bonds (distance) C4'-P energy: -29.888
bonds (distance) P-C4' energy: -36.563
flat angles C4'-P-C4' energy: -28.474
flat angles P-C4'-P energy: -26.813
tors. eta vs tors. theta energy: -40.540
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -448.765608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.765608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.293316 (E_RNA)
where:
Base-Base interactions energy: -311.666
where: short stacking energy: -126.820
Base-Backbone interact. energy: -0.209
local terms energy: -137.417546
where:
bonds (distance) C4'-P energy: -31.384
bonds (distance) P-C4' energy: -16.922
flat angles C4'-P-C4' energy: -32.577
flat angles P-C4'-P energy: -22.619
tors. eta vs tors. theta energy: -33.915
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -477.225387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.225387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.859577 (E_RNA)
where:
Base-Base interactions energy: -334.448
where: short stacking energy: -124.427
Base-Backbone interact. energy: 1.710
local terms energy: -152.121890
where:
bonds (distance) C4'-P energy: -23.761
bonds (distance) P-C4' energy: -30.872
flat angles C4'-P-C4' energy: -33.770
flat angles P-C4'-P energy: -25.003
tors. eta vs tors. theta energy: -38.716
Dist. restrs. and SS energy: 7.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -451.407866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.407866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.779784 (E_RNA)
where:
Base-Base interactions energy: -308.991
where: short stacking energy: -116.724
Base-Backbone interact. energy: -0.446
local terms energy: -142.342416
where:
bonds (distance) C4'-P energy: -27.945
bonds (distance) P-C4' energy: -25.558
flat angles C4'-P-C4' energy: -33.850
flat angles P-C4'-P energy: -21.903
tors. eta vs tors. theta energy: -33.087
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -453.964496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.964496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.371488 (E_RNA)
where:
Base-Base interactions energy: -319.110
where: short stacking energy: -122.642
Base-Backbone interact. energy: 0.104
local terms energy: -135.365747
where:
bonds (distance) C4'-P energy: -26.799
bonds (distance) P-C4' energy: -25.232
flat angles C4'-P-C4' energy: -29.120
flat angles P-C4'-P energy: -17.104
tors. eta vs tors. theta energy: -37.111
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -554.229154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.229154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.932774 (E_RNA)
where:
Base-Base interactions energy: -376.015
where: short stacking energy: -158.997
Base-Backbone interact. energy: 0.006
local terms energy: -178.923331
where:
bonds (distance) C4'-P energy: -35.546
bonds (distance) P-C4' energy: -34.066
flat angles C4'-P-C4' energy: -36.553
flat angles P-C4'-P energy: -27.052
tors. eta vs tors. theta energy: -45.706
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: 2, replica: 1
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -544.001800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.001800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.454369 (E_RNA)
where:
Base-Base interactions energy: -384.547
where: short stacking energy: -147.538
Base-Backbone interact. energy: 0.888
local terms energy: -160.795507
where:
bonds (distance) C4'-P energy: -24.185
bonds (distance) P-C4' energy: -26.985
flat angles C4'-P-C4' energy: -40.673
flat angles P-C4'-P energy: -25.132
tors. eta vs tors. theta energy: -43.819
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -531.636650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.636650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.020985 (E_RNA)
where:
Base-Base interactions energy: -368.629
where: short stacking energy: -147.288
Base-Backbone interact. energy: 2.290
local terms energy: -165.681480
where:
bonds (distance) C4'-P energy: -38.197
bonds (distance) P-C4' energy: -23.514
flat angles C4'-P-C4' energy: -34.819
flat angles P-C4'-P energy: -19.776
tors. eta vs tors. theta energy: -49.375
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -516.081887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.081887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.425541 (E_RNA)
where:
Base-Base interactions energy: -351.545
where: short stacking energy: -142.817
Base-Backbone interact. energy: -0.468
local terms energy: -164.412537
where:
bonds (distance) C4'-P energy: -34.535
bonds (distance) P-C4' energy: -31.986
flat angles C4'-P-C4' energy: -36.687
flat angles P-C4'-P energy: -22.529
tors. eta vs tors. theta energy: -38.676
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: 3
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -493.820971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.820971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.421567 (E_RNA)
where:
Base-Base interactions energy: -339.611
where: short stacking energy: -127.581
Base-Backbone interact. energy: -0.279
local terms energy: -154.531868
where:
bonds (distance) C4'-P energy: -26.811
bonds (distance) P-C4' energy: -28.835
flat angles C4'-P-C4' energy: -30.216
flat angles P-C4'-P energy: -28.779
tors. eta vs tors. theta energy: -39.890
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -490.463973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.463973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.916505 (E_RNA)
where:
Base-Base interactions energy: -331.707
where: short stacking energy: -138.805
Base-Backbone interact. energy: -1.554
local terms energy: -157.655682
where:
bonds (distance) C4'-P energy: -29.334
bonds (distance) P-C4' energy: -24.023
flat angles C4'-P-C4' energy: -35.367
flat angles P-C4'-P energy: -23.081
tors. eta vs tors. theta energy: -45.851
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: 2
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -455.325771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.325771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.322707 (E_RNA)
where:
Base-Base interactions energy: -313.752
where: short stacking energy: -132.961
Base-Backbone interact. energy: 0.861
local terms energy: -143.431706
where:
bonds (distance) C4'-P energy: -22.702
bonds (distance) P-C4' energy: -33.222
flat angles C4'-P-C4' energy: -31.514
flat angles P-C4'-P energy: -21.049
tors. eta vs tors. theta energy: -34.945
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: 8, replica: 9
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -456.174609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.174609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.533738 (E_RNA)
where:
Base-Base interactions energy: -304.904
where: short stacking energy: -117.977
Base-Backbone interact. energy: -1.163
local terms energy: -151.467001
where:
bonds (distance) C4'-P energy: -29.350
bonds (distance) P-C4' energy: -34.299
flat angles C4'-P-C4' energy: -35.471
flat angles P-C4'-P energy: -12.529
tors. eta vs tors. theta energy: -39.818
Dist. restrs. and SS energy: 1.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -448.066616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.066616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.076125 (E_RNA)
where:
Base-Base interactions energy: -308.474
where: short stacking energy: -122.552
Base-Backbone interact. energy: -1.657
local terms energy: -138.945254
where:
bonds (distance) C4'-P energy: -30.956
bonds (distance) P-C4' energy: -23.775
flat angles C4'-P-C4' energy: -30.283
flat angles P-C4'-P energy: -22.191
tors. eta vs tors. theta energy: -31.740
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -448.826220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.826220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.431001 (E_RNA)
where:
Base-Base interactions energy: -314.062
where: short stacking energy: -118.879
Base-Backbone interact. energy: 0.221
local terms energy: -135.590303
where:
bonds (distance) C4'-P energy: -22.179
bonds (distance) P-C4' energy: -27.336
flat angles C4'-P-C4' energy: -30.993
flat angles P-C4'-P energy: -14.232
tors. eta vs tors. theta energy: -40.850
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -549.872878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.872878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.557707 (E_RNA)
where:
Base-Base interactions energy: -373.328
where: short stacking energy: -155.348
Base-Backbone interact. energy: -0.467
local terms energy: -176.762127
where:
bonds (distance) C4'-P energy: -33.308
bonds (distance) P-C4' energy: -33.027
flat angles C4'-P-C4' energy: -38.512
flat angles P-C4'-P energy: -23.580
tors. eta vs tors. theta energy: -48.335
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -548.817357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.817357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.105301 (E_RNA)
where:
Base-Base interactions energy: -378.569
where: short stacking energy: -154.176
Base-Backbone interact. energy: -0.036
local terms energy: -170.500226
where:
bonds (distance) C4'-P energy: -32.850
bonds (distance) P-C4' energy: -32.636
flat angles C4'-P-C4' energy: -35.847
flat angles P-C4'-P energy: -22.278
tors. eta vs tors. theta energy: -46.890
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: 7
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -532.528215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.528215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.904110 (E_RNA)
where:
Base-Base interactions energy: -366.151
where: short stacking energy: -150.464
Base-Backbone interact. energy: -0.860
local terms energy: -165.893166
where:
bonds (distance) C4'-P energy: -30.574
bonds (distance) P-C4' energy: -31.204
flat angles C4'-P-C4' energy: -32.488
flat angles P-C4'-P energy: -20.811
tors. eta vs tors. theta energy: -50.816
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -496.186013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.186013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.495440 (E_RNA)
where:
Base-Base interactions energy: -339.223
where: short stacking energy: -138.708
Base-Backbone interact. energy: -0.452
local terms energy: -156.821131
where:
bonds (distance) C4'-P energy: -27.454
bonds (distance) P-C4' energy: -32.466
flat angles C4'-P-C4' energy: -33.550
flat angles P-C4'-P energy: -20.425
tors. eta vs tors. theta energy: -42.925
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -497.204271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.204271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.481882 (E_RNA)
where:
Base-Base interactions energy: -341.069
where: short stacking energy: -126.231
Base-Backbone interact. energy: -1.016
local terms energy: -155.396611
where:
bonds (distance) C4'-P energy: -29.563
bonds (distance) P-C4' energy: -31.464
flat angles C4'-P-C4' energy: -31.366
flat angles P-C4'-P energy: -22.872
tors. eta vs tors. theta energy: -40.131
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: 88
Temperature: 1.150000
Total energy: -487.510150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.510150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.013867 (E_RNA)
where:
Base-Base interactions energy: -345.511
where: short stacking energy: -141.781
Base-Backbone interact. energy: 0.016
local terms energy: -142.518727
where:
bonds (distance) C4'-P energy: -26.573
bonds (distance) P-C4' energy: -27.333
flat angles C4'-P-C4' energy: -36.326
flat angles P-C4'-P energy: -17.450
tors. eta vs tors. theta energy: -34.838
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: 2
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -453.257540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.257540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.348147 (E_RNA)
where:
Base-Base interactions energy: -301.979
where: short stacking energy: -115.722
Base-Backbone interact. energy: -0.472
local terms energy: -151.896272
where:
bonds (distance) C4'-P energy: -30.411
bonds (distance) P-C4' energy: -29.198
flat angles C4'-P-C4' energy: -33.951
flat angles P-C4'-P energy: -23.023
tors. eta vs tors. theta energy: -35.314
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -467.889646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.889646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.215199 (E_RNA)
where:
Base-Base interactions energy: -319.399
where: short stacking energy: -126.084
Base-Backbone interact. energy: -0.257
local terms energy: -148.559654
where:
bonds (distance) C4'-P energy: -32.391
bonds (distance) P-C4' energy: -23.188
flat angles C4'-P-C4' energy: -33.676
flat angles P-C4'-P energy: -18.383
tors. eta vs tors. theta energy: -40.922
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: 5
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -454.532665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.532665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.350214 (E_RNA)
where:
Base-Base interactions energy: -325.803
where: short stacking energy: -136.354
Base-Backbone interact. energy: -0.513
local terms energy: -129.034849
where:
bonds (distance) C4'-P energy: -24.282
bonds (distance) P-C4' energy: -25.717
flat angles C4'-P-C4' energy: -29.115
flat angles P-C4'-P energy: -18.678
tors. eta vs tors. theta energy: -31.243
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: 8
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -449.296374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.296374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.972723 (E_RNA)
where:
Base-Base interactions energy: -315.506
where: short stacking energy: -129.252
Base-Backbone interact. energy: -0.325
local terms energy: -135.141848
where:
bonds (distance) C4'-P energy: -26.409
bonds (distance) P-C4' energy: -21.346
flat angles C4'-P-C4' energy: -29.967
flat angles P-C4'-P energy: -18.757
tors. eta vs tors. theta energy: -38.663
Dist. restrs. and SS energy: 1.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -552.635391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.635391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.187789 (E_RNA)
where:
Base-Base interactions energy: -381.532
where: short stacking energy: -147.832
Base-Backbone interact. energy: -1.047
local terms energy: -170.609500
where:
bonds (distance) C4'-P energy: -30.526
bonds (distance) P-C4' energy: -35.436
flat angles C4'-P-C4' energy: -36.260
flat angles P-C4'-P energy: -24.243
tors. eta vs tors. theta energy: -44.145
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -545.024233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.024233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.445844 (E_RNA)
where:
Base-Base interactions energy: -376.381
where: short stacking energy: -154.360
Base-Backbone interact. energy: -1.258
local terms energy: -167.805917
where:
bonds (distance) C4'-P energy: -29.572
bonds (distance) P-C4' energy: -33.911
flat angles C4'-P-C4' energy: -37.051
flat angles P-C4'-P energy: -22.611
tors. eta vs tors. theta energy: -44.661
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: 7
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -536.480604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.480604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.944060 (E_RNA)
where:
Base-Base interactions energy: -377.468
where: short stacking energy: -141.190
Base-Backbone interact. energy: -0.337
local terms energy: -159.138585
where:
bonds (distance) C4'-P energy: -21.373
bonds (distance) P-C4' energy: -27.492
flat angles C4'-P-C4' energy: -38.148
flat angles P-C4'-P energy: -29.020
tors. eta vs tors. theta energy: -43.107
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -505.095951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.095951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.162725 (E_RNA)
where:
Base-Base interactions energy: -354.573
where: short stacking energy: -149.325
Base-Backbone interact. energy: 0.950
local terms energy: -152.540275
where:
bonds (distance) C4'-P energy: -23.788
bonds (distance) P-C4' energy: -34.831
flat angles C4'-P-C4' energy: -30.901
flat angles P-C4'-P energy: -21.480
tors. eta vs tors. theta energy: -41.539
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -489.224590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.224590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.589777 (E_RNA)
where:
Base-Base interactions energy: -338.127
where: short stacking energy: -136.397
Base-Backbone interact. energy: -0.934
local terms energy: -151.528750
where:
bonds (distance) C4'-P energy: -23.655
bonds (distance) P-C4' energy: -34.702
flat angles C4'-P-C4' energy: -37.215
flat angles P-C4'-P energy: -19.509
tors. eta vs tors. theta energy: -36.448
Dist. restrs. and SS energy: 1.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -485.072401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.072401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.964631 (E_RNA)
where:
Base-Base interactions energy: -329.189
where: short stacking energy: -134.135
Base-Backbone interact. energy: -0.477
local terms energy: -156.298708
where:
bonds (distance) C4'-P energy: -25.649
bonds (distance) P-C4' energy: -31.186
flat angles C4'-P-C4' energy: -34.382
flat angles P-C4'-P energy: -23.093
tors. eta vs tors. theta energy: -41.988
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: 3
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -472.683575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.683575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.238586 (E_RNA)
where:
Base-Base interactions energy: -331.316
where: short stacking energy: -135.603
Base-Backbone interact. energy: -0.103
local terms energy: -141.819701
where:
bonds (distance) C4'-P energy: -27.933
bonds (distance) P-C4' energy: -26.437
flat angles C4'-P-C4' energy: -27.736
flat angles P-C4'-P energy: -16.300
tors. eta vs tors. theta energy: -43.414
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -482.759934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.759934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.812493 (E_RNA)
where:
Base-Base interactions energy: -335.996
where: short stacking energy: -140.706
Base-Backbone interact. energy: -0.769
local terms energy: -147.047561
where:
bonds (distance) C4'-P energy: -25.345
bonds (distance) P-C4' energy: -25.115
flat angles C4'-P-C4' energy: -31.031
flat angles P-C4'-P energy: -20.369
tors. eta vs tors. theta energy: -45.188
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: 89
Temperature: 1.300000
Total energy: -471.936283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.936283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.171284 (E_RNA)
where:
Base-Base interactions energy: -333.536
where: short stacking energy: -138.040
Base-Backbone interact. energy: -0.155
local terms energy: -138.480098
where:
bonds (distance) C4'-P energy: -23.394
bonds (distance) P-C4' energy: -24.216
flat angles C4'-P-C4' energy: -34.297
flat angles P-C4'-P energy: -16.292
tors. eta vs tors. theta energy: -40.281
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: 10, replica: 8
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -435.369489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.369489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.970874 (E_RNA)
where:
Base-Base interactions energy: -287.881
where: short stacking energy: -124.280
Base-Backbone interact. energy: -0.038
local terms energy: -148.051911
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -21.895
flat angles C4'-P-C4' energy: -30.395
flat angles P-C4'-P energy: -23.430
tors. eta vs tors. theta energy: -45.767
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: 90
Temperature: 0.900000
Total energy: -555.049573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.049573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.517424 (E_RNA)
where:
Base-Base interactions energy: -368.814
where: short stacking energy: -149.994
Base-Backbone interact. energy: 0.265
local terms energy: -186.968396
where:
bonds (distance) C4'-P energy: -39.469
bonds (distance) P-C4' energy: -34.098
flat angles C4'-P-C4' energy: -36.989
flat angles P-C4'-P energy: -25.771
tors. eta vs tors. theta energy: -50.642
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -546.165453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.165453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.774125 (E_RNA)
where:
Base-Base interactions energy: -379.097
where: short stacking energy: -155.452
Base-Backbone interact. energy: -0.242
local terms energy: -167.435379
where:
bonds (distance) C4'-P energy: -31.411
bonds (distance) P-C4' energy: -31.821
flat angles C4'-P-C4' energy: -35.949
flat angles P-C4'-P energy: -23.728
tors. eta vs tors. theta energy: -44.526
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: 90
Temperature: 1.000000
Total energy: -518.214486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.214486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.335124 (E_RNA)
where:
Base-Base interactions energy: -347.376
where: short stacking energy: -147.415
Base-Backbone interact. energy: -0.504
local terms energy: -170.454188
where:
bonds (distance) C4'-P energy: -31.978
bonds (distance) P-C4' energy: -37.217
flat angles C4'-P-C4' energy: -34.682
flat angles P-C4'-P energy: -25.456
tors. eta vs tors. theta energy: -41.121
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -522.550842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.550842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.922530 (E_RNA)
where:
Base-Base interactions energy: -365.181
where: short stacking energy: -149.125
Base-Backbone interact. energy: 0.126
local terms energy: -157.868190
where:
bonds (distance) C4'-P energy: -30.696
bonds (distance) P-C4' energy: -22.473
flat angles C4'-P-C4' energy: -38.570
flat angles P-C4'-P energy: -26.617
tors. eta vs tors. theta energy: -39.512
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: 6
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -505.182204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.182204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.973109 (E_RNA)
where:
Base-Base interactions energy: -335.798
where: short stacking energy: -144.534
Base-Backbone interact. energy: -0.137
local terms energy: -170.038161
where:
bonds (distance) C4'-P energy: -30.777
bonds (distance) P-C4' energy: -33.979
flat angles C4'-P-C4' energy: -29.706
flat angles P-C4'-P energy: -25.570
tors. eta vs tors. theta energy: -50.006
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -496.545995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.545995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.035009 (E_RNA)
where:
Base-Base interactions energy: -346.925
where: short stacking energy: -136.603
Base-Backbone interact. energy: -0.501
local terms energy: -149.609692
where:
bonds (distance) C4'-P energy: -25.346
bonds (distance) P-C4' energy: -28.864
flat angles C4'-P-C4' energy: -35.140
flat angles P-C4'-P energy: -20.032
tors. eta vs tors. theta energy: -40.228
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -475.952700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.952700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.618124 (E_RNA)
where:
Base-Base interactions energy: -330.446
where: short stacking energy: -134.931
Base-Backbone interact. energy: -0.424
local terms energy: -145.748239
where:
bonds (distance) C4'-P energy: -28.808
bonds (distance) P-C4' energy: -28.744
flat angles C4'-P-C4' energy: -28.810
flat angles P-C4'-P energy: -22.770
tors. eta vs tors. theta energy: -36.616
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: 5
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -468.582272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.582272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.238164 (E_RNA)
where:
Base-Base interactions energy: -315.807
where: short stacking energy: -132.741
Base-Backbone interact. energy: -0.814
local terms energy: -152.617512
where:
bonds (distance) C4'-P energy: -27.250
bonds (distance) P-C4' energy: -34.676
flat angles C4'-P-C4' energy: -30.307
flat angles P-C4'-P energy: -21.969
tors. eta vs tors. theta energy: -38.415
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -439.171577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.171577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.396183 (E_RNA)
where:
Base-Base interactions energy: -313.505
where: short stacking energy: -117.239
Base-Backbone interact. energy: -1.167
local terms energy: -125.724038
where:
bonds (distance) C4'-P energy: -23.050
bonds (distance) P-C4' energy: -22.662
flat angles C4'-P-C4' energy: -25.279
flat angles P-C4'-P energy: -20.031
tors. eta vs tors. theta energy: -34.703
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -457.656142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.656142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.590625 (E_RNA)
where:
Base-Base interactions energy: -311.826
where: short stacking energy: -127.297
Base-Backbone interact. energy: -0.395
local terms energy: -146.370408
where:
bonds (distance) C4'-P energy: -22.118
bonds (distance) P-C4' energy: -29.335
flat angles C4'-P-C4' energy: -31.297
flat angles P-C4'-P energy: -26.248
tors. eta vs tors. theta energy: -37.371
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -545.017948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.017948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.178604 (E_RNA)
where:
Base-Base interactions energy: -371.927
where: short stacking energy: -145.098
Base-Backbone interact. energy: -1.998
local terms energy: -171.253976
where:
bonds (distance) C4'-P energy: -31.407
bonds (distance) P-C4' energy: -36.153
flat angles C4'-P-C4' energy: -40.018
flat angles P-C4'-P energy: -24.466
tors. eta vs tors. theta energy: -39.210
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: 2, replica: 10
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -529.311571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.311571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.717737 (E_RNA)
where:
Base-Base interactions energy: -364.816
where: short stacking energy: -142.436
Base-Backbone interact. energy: -0.446
local terms energy: -164.455048
where:
bonds (distance) C4'-P energy: -32.724
bonds (distance) P-C4' energy: -34.864
flat angles C4'-P-C4' energy: -31.562
flat angles P-C4'-P energy: -23.355
tors. eta vs tors. theta energy: -41.951
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: 4
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -534.346544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.346544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.042470 (E_RNA)
where:
Base-Base interactions energy: -375.729
where: short stacking energy: -151.595
Base-Backbone interact. energy: -0.280
local terms energy: -159.033684
where:
bonds (distance) C4'-P energy: -23.328
bonds (distance) P-C4' energy: -32.305
flat angles C4'-P-C4' energy: -35.847
flat angles P-C4'-P energy: -25.877
tors. eta vs tors. theta energy: -41.676
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -516.810602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.810602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.756297 (E_RNA)
where:
Base-Base interactions energy: -352.075
where: short stacking energy: -144.498
Base-Backbone interact. energy: -0.224
local terms energy: -165.457873
where:
bonds (distance) C4'-P energy: -27.605
bonds (distance) P-C4' energy: -31.015
flat angles C4'-P-C4' energy: -34.895
flat angles P-C4'-P energy: -26.361
tors. eta vs tors. theta energy: -45.582
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: 5, replica: 6
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -490.511546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.511546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.809443 (E_RNA)
where:
Base-Base interactions energy: -341.249
where: short stacking energy: -148.456
Base-Backbone interact. energy: 2.410
local terms energy: -151.970496
where:
bonds (distance) C4'-P energy: -22.286
bonds (distance) P-C4' energy: -31.395
flat angles C4'-P-C4' energy: -33.379
flat angles P-C4'-P energy: -19.863
tors. eta vs tors. theta energy: -45.046
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: 3
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -477.874628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.874628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.435728 (E_RNA)
where:
Base-Base interactions energy: -337.537
where: short stacking energy: -127.374
Base-Backbone interact. energy: -0.369
local terms energy: -140.529962
where:
bonds (distance) C4'-P energy: -29.004
bonds (distance) P-C4' energy: -25.890
flat angles C4'-P-C4' energy: -26.516
flat angles P-C4'-P energy: -24.592
tors. eta vs tors. theta energy: -34.529
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: 2
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -468.183531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.183531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.788352 (E_RNA)
where:
Base-Base interactions energy: -321.105
where: short stacking energy: -132.152
Base-Backbone interact. energy: -1.184
local terms energy: -147.499592
where:
bonds (distance) C4'-P energy: -32.268
bonds (distance) P-C4' energy: -23.834
flat angles C4'-P-C4' energy: -34.805
flat angles P-C4'-P energy: -16.931
tors. eta vs tors. theta energy: -39.661
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: 8, replica: 8
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -438.853632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.853632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.147160 (E_RNA)
where:
Base-Base interactions energy: -294.640
where: short stacking energy: -127.666
Base-Backbone interact. energy: -0.238
local terms energy: -145.268822
where:
bonds (distance) C4'-P energy: -30.545
bonds (distance) P-C4' energy: -30.705
flat angles C4'-P-C4' energy: -25.134
flat angles P-C4'-P energy: -21.393
tors. eta vs tors. theta energy: -37.492
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: 5
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -450.034345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.034345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.852351 (E_RNA)
where:
Base-Base interactions energy: -309.578
where: short stacking energy: -129.982
Base-Backbone interact. energy: 0.089
local terms energy: -141.362945
where:
bonds (distance) C4'-P energy: -27.418
bonds (distance) P-C4' energy: -33.799
flat angles C4'-P-C4' energy: -26.082
flat angles P-C4'-P energy: -15.438
tors. eta vs tors. theta energy: -38.627
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -439.700756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.700756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.397493 (E_RNA)
where:
Base-Base interactions energy: -316.125
where: short stacking energy: -115.722
Base-Backbone interact. energy: -0.835
local terms energy: -123.437768
where:
bonds (distance) C4'-P energy: -21.821
bonds (distance) P-C4' energy: -29.037
flat angles C4'-P-C4' energy: -29.666
flat angles P-C4'-P energy: -9.179
tors. eta vs tors. theta energy: -33.735
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -533.431369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.431369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.063838 (E_RNA)
where:
Base-Base interactions energy: -365.918
where: short stacking energy: -155.292
Base-Backbone interact. energy: -0.711
local terms energy: -167.434316
where:
bonds (distance) C4'-P energy: -24.103
bonds (distance) P-C4' energy: -33.366
flat angles C4'-P-C4' energy: -35.885
flat angles P-C4'-P energy: -31.077
tors. eta vs tors. theta energy: -43.004
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -538.645689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.645689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.138134 (E_RNA)
where:
Base-Base interactions energy: -370.268
where: short stacking energy: -154.454
Base-Backbone interact. energy: -0.900
local terms energy: -167.970264
where:
bonds (distance) C4'-P energy: -34.641
bonds (distance) P-C4' energy: -34.594
flat angles C4'-P-C4' energy: -36.630
flat angles P-C4'-P energy: -13.134
tors. eta vs tors. theta energy: -48.972
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -529.389591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.389591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.291993 (E_RNA)
where:
Base-Base interactions energy: -365.035
where: short stacking energy: -153.445
Base-Backbone interact. energy: -0.887
local terms energy: -164.370612
where:
bonds (distance) C4'-P energy: -31.934
bonds (distance) P-C4' energy: -31.935
flat angles C4'-P-C4' energy: -34.230
flat angles P-C4'-P energy: -22.700
tors. eta vs tors. theta energy: -43.572
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: 4, replica: 4
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -533.704110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.704110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.716530 (E_RNA)
where:
Base-Base interactions energy: -366.199
where: short stacking energy: -154.804
Base-Backbone interact. energy: -0.473
local terms energy: -168.045052
where:
bonds (distance) C4'-P energy: -28.232
bonds (distance) P-C4' energy: -26.376
flat angles C4'-P-C4' energy: -37.651
flat angles P-C4'-P energy: -24.493
tors. eta vs tors. theta energy: -51.293
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: 3
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -489.651326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.651326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.834802 (E_RNA)
where:
Base-Base interactions energy: -341.613
where: short stacking energy: -132.339
Base-Backbone interact. energy: -0.335
local terms energy: -147.886803
where:
bonds (distance) C4'-P energy: -26.510
bonds (distance) P-C4' energy: -30.542
flat angles C4'-P-C4' energy: -30.728
flat angles P-C4'-P energy: -22.479
tors. eta vs tors. theta energy: -37.628
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -485.902777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.902777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.144879 (E_RNA)
where:
Base-Base interactions energy: -333.965
where: short stacking energy: -134.359
Base-Backbone interact. energy: -0.888
local terms energy: -151.291943
where:
bonds (distance) C4'-P energy: -30.767
bonds (distance) P-C4' energy: -28.949
flat angles C4'-P-C4' energy: -31.631
flat angles P-C4'-P energy: -16.054
tors. eta vs tors. theta energy: -43.891
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -469.132744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.132744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.513450 (E_RNA)
where:
Base-Base interactions energy: -327.261
where: short stacking energy: -129.340
Base-Backbone interact. energy: 0.186
local terms energy: -143.438859
where:
bonds (distance) C4'-P energy: -15.001
bonds (distance) P-C4' energy: -37.018
flat angles C4'-P-C4' energy: -34.581
flat angles P-C4'-P energy: -23.822
tors. eta vs tors. theta energy: -33.018
Dist. restrs. and SS energy: 1.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -457.744564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.744564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.855691 (E_RNA)
where:
Base-Base interactions energy: -328.752
where: short stacking energy: -128.550
Base-Backbone interact. energy: -0.870
local terms energy: -128.234106
where:
bonds (distance) C4'-P energy: -15.408
bonds (distance) P-C4' energy: -27.601
flat angles C4'-P-C4' energy: -32.879
flat angles P-C4'-P energy: -17.267
tors. eta vs tors. theta energy: -35.079
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: 9
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -470.882287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.882287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.473856 (E_RNA)
where:
Base-Base interactions energy: -320.899
where: short stacking energy: -128.996
Base-Backbone interact. energy: -1.219
local terms energy: -149.356188
where:
bonds (distance) C4'-P energy: -29.024
bonds (distance) P-C4' energy: -20.475
flat angles C4'-P-C4' energy: -36.868
flat angles P-C4'-P energy: -20.229
tors. eta vs tors. theta energy: -42.759
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: 5
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -447.550942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.550942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.847043 (E_RNA)
where:
Base-Base interactions energy: -302.428
where: short stacking energy: -125.782
Base-Backbone interact. energy: -0.444
local terms energy: -145.974962
where:
bonds (distance) C4'-P energy: -31.929
bonds (distance) P-C4' energy: -32.633
flat angles C4'-P-C4' energy: -33.596
flat angles P-C4'-P energy: -12.945
tors. eta vs tors. theta energy: -34.872
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: 10
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -531.344548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.344548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.931521 (E_RNA)
where:
Base-Base interactions energy: -362.479
where: short stacking energy: -152.970
Base-Backbone interact. energy: -0.221
local terms energy: -169.231458
where:
bonds (distance) C4'-P energy: -33.155
bonds (distance) P-C4' energy: -32.782
flat angles C4'-P-C4' energy: -37.117
flat angles P-C4'-P energy: -25.083
tors. eta vs tors. theta energy: -41.094
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: 93
Temperature: 0.950000
Total energy: -543.501755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.501755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.778648 (E_RNA)
where:
Base-Base interactions energy: -372.400
where: short stacking energy: -150.726
Base-Backbone interact. energy: 0.180
local terms energy: -171.559244
where:
bonds (distance) C4'-P energy: -30.681
bonds (distance) P-C4' energy: -33.442
flat angles C4'-P-C4' energy: -37.634
flat angles P-C4'-P energy: -23.263
tors. eta vs tors. theta energy: -46.540
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: 7
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -523.673774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.673774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.072904 (E_RNA)
where:
Base-Base interactions energy: -354.411
where: short stacking energy: -152.091
Base-Backbone interact. energy: -1.114
local terms energy: -168.548227
where:
bonds (distance) C4'-P energy: -32.286
bonds (distance) P-C4' energy: -35.715
flat angles C4'-P-C4' energy: -34.332
flat angles P-C4'-P energy: -20.352
tors. eta vs tors. theta energy: -45.863
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: 3
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -506.133730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.133730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.694959 (E_RNA)
where:
Base-Base interactions energy: -362.273
where: short stacking energy: -144.461
Base-Backbone interact. energy: 0.861
local terms energy: -145.283020
where:
bonds (distance) C4'-P energy: -30.543
bonds (distance) P-C4' energy: -19.577
flat angles C4'-P-C4' energy: -31.730
flat angles P-C4'-P energy: -18.923
tors. eta vs tors. theta energy: -44.510
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: 5, replica: 4
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -507.827708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.827708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.749612 (E_RNA)
where:
Base-Base interactions energy: -348.556
where: short stacking energy: -146.084
Base-Backbone interact. energy: -0.985
local terms energy: -159.209012
where:
bonds (distance) C4'-P energy: -32.748
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -38.484
flat angles P-C4'-P energy: -13.034
tors. eta vs tors. theta energy: -45.326
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -476.376890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.376890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.839238 (E_RNA)
where:
Base-Base interactions energy: -322.030
where: short stacking energy: -133.217
Base-Backbone interact. energy: -0.303
local terms energy: -154.506877
where:
bonds (distance) C4'-P energy: -22.274
bonds (distance) P-C4' energy: -28.969
flat angles C4'-P-C4' energy: -37.762
flat angles P-C4'-P energy: -22.653
tors. eta vs tors. theta energy: -42.849
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -486.444885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.444885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.300926 (E_RNA)
where:
Base-Base interactions energy: -339.332
where: short stacking energy: -143.586
Base-Backbone interact. energy: -0.943
local terms energy: -147.026628
where:
bonds (distance) C4'-P energy: -24.791
bonds (distance) P-C4' energy: -37.195
flat angles C4'-P-C4' energy: -29.138
flat angles P-C4'-P energy: -13.591
tors. eta vs tors. theta energy: -42.312
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -471.919134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.919134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.735804 (E_RNA)
where:
Base-Base interactions energy: -316.826
where: short stacking energy: -135.425
Base-Backbone interact. energy: -1.328
local terms energy: -154.581384
where:
bonds (distance) C4'-P energy: -29.819
bonds (distance) P-C4' energy: -29.851
flat angles C4'-P-C4' energy: -34.285
flat angles P-C4'-P energy: -18.446
tors. eta vs tors. theta energy: -42.180
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: 2
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -435.899871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.899871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.382185 (E_RNA)
where:
Base-Base interactions energy: -295.020
where: short stacking energy: -113.657
Base-Backbone interact. energy: -0.023
local terms energy: -141.339009
where:
bonds (distance) C4'-P energy: -32.766
bonds (distance) P-C4' energy: -25.750
flat angles C4'-P-C4' energy: -34.028
flat angles P-C4'-P energy: -15.459
tors. eta vs tors. theta energy: -33.336
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -446.520338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.520338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.492532 (E_RNA)
where:
Base-Base interactions energy: -303.853
where: short stacking energy: -129.090
Base-Backbone interact. energy: -0.598
local terms energy: -143.042313
where:
bonds (distance) C4'-P energy: -27.927
bonds (distance) P-C4' energy: -18.758
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -21.761
tors. eta vs tors. theta energy: -45.939
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: 1, replica: 1
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -548.894798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.894798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.637349 (E_RNA)
where:
Base-Base interactions energy: -374.831
where: short stacking energy: -150.968
Base-Backbone interact. energy: -1.773
local terms energy: -175.033462
where:
bonds (distance) C4'-P energy: -37.075
bonds (distance) P-C4' energy: -34.514
flat angles C4'-P-C4' energy: -34.863
flat angles P-C4'-P energy: -22.721
tors. eta vs tors. theta energy: -45.861
Dist. restrs. and SS energy: 2.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -534.366413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.366413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.837540 (E_RNA)
where:
Base-Base interactions energy: -360.572
where: short stacking energy: -151.716
Base-Backbone interact. energy: -0.457
local terms energy: -173.808677
where:
bonds (distance) C4'-P energy: -30.661
bonds (distance) P-C4' energy: -29.560
flat angles C4'-P-C4' energy: -36.289
flat angles P-C4'-P energy: -28.935
tors. eta vs tors. theta energy: -48.363
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: 3, replica: 3
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -521.183445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.183445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.657668 (E_RNA)
where:
Base-Base interactions energy: -355.447
where: short stacking energy: -147.609
Base-Backbone interact. energy: -0.848
local terms energy: -165.362833
where:
bonds (distance) C4'-P energy: -25.294
bonds (distance) P-C4' energy: -32.805
flat angles C4'-P-C4' energy: -35.190
flat angles P-C4'-P energy: -24.921
tors. eta vs tors. theta energy: -47.153
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -513.909074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.909074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.277060 (E_RNA)
where:
Base-Base interactions energy: -352.977
where: short stacking energy: -147.232
Base-Backbone interact. energy: -1.160
local terms energy: -160.140146
where:
bonds (distance) C4'-P energy: -30.186
bonds (distance) P-C4' energy: -26.710
flat angles C4'-P-C4' energy: -39.574
flat angles P-C4'-P energy: -18.010
tors. eta vs tors. theta energy: -45.660
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: 94
Temperature: 1.100000
Total energy: -502.577695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.577695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.015698 (E_RNA)
where:
Base-Base interactions energy: -347.744
where: short stacking energy: -137.235
Base-Backbone interact. energy: 1.495
local terms energy: -156.767167
where:
bonds (distance) C4'-P energy: -29.637
bonds (distance) P-C4' energy: -33.023
flat angles C4'-P-C4' energy: -36.169
flat angles P-C4'-P energy: -20.053
tors. eta vs tors. theta energy: -37.886
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: 6
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -477.638256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.638256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.943324 (E_RNA)
where:
Base-Base interactions energy: -333.094
where: short stacking energy: -140.353
Base-Backbone interact. energy: -1.307
local terms energy: -143.541731
where:
bonds (distance) C4'-P energy: -29.459
bonds (distance) P-C4' energy: -18.150
flat angles C4'-P-C4' energy: -31.441
flat angles P-C4'-P energy: -23.430
tors. eta vs tors. theta energy: -41.062
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: 7, replica: 8
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -464.100479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.100479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.495646 (E_RNA)
where:
Base-Base interactions energy: -322.690
where: short stacking energy: -132.759
Base-Backbone interact. energy: 0.452
local terms energy: -143.257453
where:
bonds (distance) C4'-P energy: -15.735
bonds (distance) P-C4' energy: -33.935
flat angles C4'-P-C4' energy: -35.501
flat angles P-C4'-P energy: -20.690
tors. eta vs tors. theta energy: -37.396
Dist. restrs. and SS energy: 1.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -456.614605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.614605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.500392 (E_RNA)
where:
Base-Base interactions energy: -319.557
where: short stacking energy: -120.174
Base-Backbone interact. energy: -0.631
local terms energy: -137.313066
where:
bonds (distance) C4'-P energy: -24.923
bonds (distance) P-C4' energy: -21.117
flat angles C4'-P-C4' energy: -34.874
flat angles P-C4'-P energy: -20.900
tors. eta vs tors. theta energy: -35.499
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -443.353819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.353819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.987741 (E_RNA)
where:
Base-Base interactions energy: -307.804
where: short stacking energy: -129.854
Base-Backbone interact. energy: -0.019
local terms energy: -136.164149
where:
bonds (distance) C4'-P energy: -32.692
bonds (distance) P-C4' energy: -25.138
flat angles C4'-P-C4' energy: -29.174
flat angles P-C4'-P energy: -13.853
tors. eta vs tors. theta energy: -35.308
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -424.549921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.549921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.078329 (E_RNA)
where:
Base-Base interactions energy: -304.810
where: short stacking energy: -110.577
Base-Backbone interact. energy: 0.550
local terms energy: -120.818561
where:
bonds (distance) C4'-P energy: -26.497
bonds (distance) P-C4' energy: -24.070
flat angles C4'-P-C4' energy: -23.621
flat angles P-C4'-P energy: -13.936
tors. eta vs tors. theta energy: -32.694
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: 95
Temperature: 0.900000
Total energy: -552.225779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.225779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.751430 (E_RNA)
where:
Base-Base interactions energy: -365.772
where: short stacking energy: -153.083
Base-Backbone interact. energy: 0.059
local terms energy: -187.038375
where:
bonds (distance) C4'-P energy: -38.296
bonds (distance) P-C4' energy: -39.118
flat angles C4'-P-C4' energy: -34.555
flat angles P-C4'-P energy: -30.619
tors. eta vs tors. theta energy: -44.449
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -527.171106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.171106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.818407 (E_RNA)
where:
Base-Base interactions energy: -357.686
where: short stacking energy: -148.790
Base-Backbone interact. energy: -0.698
local terms energy: -169.435255
where:
bonds (distance) C4'-P energy: -33.185
bonds (distance) P-C4' energy: -30.093
flat angles C4'-P-C4' energy: -34.743
flat angles P-C4'-P energy: -30.535
tors. eta vs tors. theta energy: -40.879
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: 3, replica: 3
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -530.035934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.035934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.778945 (E_RNA)
where:
Base-Base interactions energy: -356.851
where: short stacking energy: -153.630
Base-Backbone interact. energy: -0.159
local terms energy: -173.768692
where:
bonds (distance) C4'-P energy: -31.328
bonds (distance) P-C4' energy: -38.223
flat angles C4'-P-C4' energy: -34.602
flat angles P-C4'-P energy: -20.485
tors. eta vs tors. theta energy: -49.130
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: 4, replica: 4
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -516.065837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.065837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.406124 (E_RNA)
where:
Base-Base interactions energy: -355.918
where: short stacking energy: -148.628
Base-Backbone interact. energy: 0.114
local terms energy: -160.602643
where:
bonds (distance) C4'-P energy: -33.139
bonds (distance) P-C4' energy: -28.619
flat angles C4'-P-C4' energy: -31.215
flat angles P-C4'-P energy: -21.146
tors. eta vs tors. theta energy: -46.483
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -493.972779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.972779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.933588 (E_RNA)
where:
Base-Base interactions energy: -340.780
where: short stacking energy: -147.064
Base-Backbone interact. energy: -0.130
local terms energy: -154.023876
where:
bonds (distance) C4'-P energy: -29.676
bonds (distance) P-C4' energy: -34.894
flat angles C4'-P-C4' energy: -30.201
flat angles P-C4'-P energy: -19.852
tors. eta vs tors. theta energy: -39.400
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: 8
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -481.939701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.939701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.528353 (E_RNA)
where:
Base-Base interactions energy: -340.915
where: short stacking energy: -142.596
Base-Backbone interact. energy: -0.034
local terms energy: -141.579241
where:
bonds (distance) C4'-P energy: -21.257
bonds (distance) P-C4' energy: -27.401
flat angles C4'-P-C4' energy: -31.088
flat angles P-C4'-P energy: -24.405
tors. eta vs tors. theta energy: -37.427
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -474.510472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.510472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.181627 (E_RNA)
where:
Base-Base interactions energy: -325.918
where: short stacking energy: -137.352
Base-Backbone interact. energy: -0.435
local terms energy: -148.828642
where:
bonds (distance) C4'-P energy: -27.643
bonds (distance) P-C4' energy: -29.046
flat angles C4'-P-C4' energy: -33.158
flat angles P-C4'-P energy: -22.727
tors. eta vs tors. theta energy: -36.254
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: 5
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -469.738690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.738690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.374944 (E_RNA)
where:
Base-Base interactions energy: -314.782
where: short stacking energy: -129.509
Base-Backbone interact. energy: -0.237
local terms energy: -155.355997
where:
bonds (distance) C4'-P energy: -31.067
bonds (distance) P-C4' energy: -25.506
flat angles C4'-P-C4' energy: -35.267
flat angles P-C4'-P energy: -26.030
tors. eta vs tors. theta energy: -37.486
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -443.067454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.067454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.949779 (E_RNA)
where:
Base-Base interactions energy: -299.089
where: short stacking energy: -106.547
Base-Backbone interact. energy: -1.237
local terms energy: -145.624402
where:
bonds (distance) C4'-P energy: -33.569
bonds (distance) P-C4' energy: -32.076
flat angles C4'-P-C4' energy: -28.187
flat angles P-C4'-P energy: -20.337
tors. eta vs tors. theta energy: -31.456
Dist. restrs. and SS energy: 2.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -431.454991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.454991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.930894 (E_RNA)
where:
Base-Base interactions energy: -290.350
where: short stacking energy: -112.886
Base-Backbone interact. energy: -0.829
local terms energy: -140.752228
where:
bonds (distance) C4'-P energy: -30.201
bonds (distance) P-C4' energy: -28.116
flat angles C4'-P-C4' energy: -27.940
flat angles P-C4'-P energy: -21.686
tors. eta vs tors. theta energy: -32.808
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -557.679451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.679451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.227169 (E_RNA)
where:
Base-Base interactions energy: -382.169
where: short stacking energy: -167.845
Base-Backbone interact. energy: 0.026
local terms energy: -176.084844
where:
bonds (distance) C4'-P energy: -34.419
bonds (distance) P-C4' energy: -33.425
flat angles C4'-P-C4' energy: -37.585
flat angles P-C4'-P energy: -20.332
tors. eta vs tors. theta energy: -50.325
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: 96
Temperature: 0.950000
Total energy: -537.798341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.798341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.193472 (E_RNA)
where:
Base-Base interactions energy: -366.499
where: short stacking energy: -139.114
Base-Backbone interact. energy: 1.187
local terms energy: -172.881843
where:
bonds (distance) C4'-P energy: -35.783
bonds (distance) P-C4' energy: -32.612
flat angles C4'-P-C4' energy: -35.796
flat angles P-C4'-P energy: -25.770
tors. eta vs tors. theta energy: -42.922
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -524.297716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.297716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.571548 (E_RNA)
where:
Base-Base interactions energy: -349.627
where: short stacking energy: -136.371
Base-Backbone interact. energy: -1.626
local terms energy: -173.318848
where:
bonds (distance) C4'-P energy: -32.994
bonds (distance) P-C4' energy: -39.411
flat angles C4'-P-C4' energy: -33.533
flat angles P-C4'-P energy: -19.629
tors. eta vs tors. theta energy: -47.752
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -518.636051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.636051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.932367 (E_RNA)
where:
Base-Base interactions energy: -344.968
where: short stacking energy: -136.007
Base-Backbone interact. energy: -0.050
local terms energy: -173.914170
where:
bonds (distance) C4'-P energy: -36.427
bonds (distance) P-C4' energy: -38.440
flat angles C4'-P-C4' energy: -30.686
flat angles P-C4'-P energy: -23.370
tors. eta vs tors. theta energy: -44.991
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: 8
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -491.748916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.748916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.687046 (E_RNA)
where:
Base-Base interactions energy: -335.518
where: short stacking energy: -128.964
Base-Backbone interact. energy: -1.477
local terms energy: -155.692316
where:
bonds (distance) C4'-P energy: -33.483
bonds (distance) P-C4' energy: -27.136
flat angles C4'-P-C4' energy: -30.746
flat angles P-C4'-P energy: -28.197
tors. eta vs tors. theta energy: -36.130
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: 96
Temperature: 1.150000
Total energy: -485.372870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.372870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.968993 (E_RNA)
where:
Base-Base interactions energy: -330.075
where: short stacking energy: -141.774
Base-Backbone interact. energy: -0.751
local terms energy: -155.143010
where:
bonds (distance) C4'-P energy: -29.613
bonds (distance) P-C4' energy: -33.942
flat angles C4'-P-C4' energy: -30.935
flat angles P-C4'-P energy: -15.496
tors. eta vs tors. theta energy: -45.157
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: 5
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -459.362204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.362204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.331717 (E_RNA)
where:
Base-Base interactions energy: -321.078
where: short stacking energy: -128.998
Base-Backbone interact. energy: -1.045
local terms energy: -138.208332
where:
bonds (distance) C4'-P energy: -17.609
bonds (distance) P-C4' energy: -31.876
flat angles C4'-P-C4' energy: -37.343
flat angles P-C4'-P energy: -13.744
tors. eta vs tors. theta energy: -37.636
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -462.635511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.635511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.513154 (E_RNA)
where:
Base-Base interactions energy: -318.875
where: short stacking energy: -122.113
Base-Backbone interact. energy: -0.222
local terms energy: -144.415551
where:
bonds (distance) C4'-P energy: -31.652
bonds (distance) P-C4' energy: -29.407
flat angles C4'-P-C4' energy: -30.716
flat angles P-C4'-P energy: -11.194
tors. eta vs tors. theta energy: -41.446
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -441.169566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.169566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.724536 (E_RNA)
where:
Base-Base interactions energy: -296.068
where: short stacking energy: -118.512
Base-Backbone interact. energy: -0.808
local terms energy: -144.848641
where:
bonds (distance) C4'-P energy: -24.407
bonds (distance) P-C4' energy: -28.608
flat angles C4'-P-C4' energy: -36.817
flat angles P-C4'-P energy: -18.829
tors. eta vs tors. theta energy: -36.187
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: 10, replica: 2
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -422.891739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.891739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.447010 (E_RNA)
where:
Base-Base interactions energy: -301.414
where: short stacking energy: -114.462
Base-Backbone interact. energy: 0.946
local terms energy: -122.978470
where:
bonds (distance) C4'-P energy: -23.078
bonds (distance) P-C4' energy: -24.036
flat angles C4'-P-C4' energy: -32.472
flat angles P-C4'-P energy: -18.308
tors. eta vs tors. theta energy: -25.085
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: 1, replica: 10
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -563.559958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.559958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.144106 (E_RNA)
where:
Base-Base interactions energy: -378.199
where: short stacking energy: -163.662
Base-Backbone interact. energy: -1.377
local terms energy: -184.568620
where:
bonds (distance) C4'-P energy: -37.812
bonds (distance) P-C4' energy: -34.253
flat angles C4'-P-C4' energy: -38.751
flat angles P-C4'-P energy: -23.444
tors. eta vs tors. theta energy: -50.308
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: 2, replica: 1
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -548.452523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.452523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.931093 (E_RNA)
where:
Base-Base interactions energy: -376.759
where: short stacking energy: -157.054
Base-Backbone interact. energy: -1.107
local terms energy: -171.065596
where:
bonds (distance) C4'-P energy: -30.642
bonds (distance) P-C4' energy: -29.347
flat angles C4'-P-C4' energy: -37.329
flat angles P-C4'-P energy: -29.133
tors. eta vs tors. theta energy: -44.615
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: 4
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -521.692557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.692557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.198545 (E_RNA)
where:
Base-Base interactions energy: -358.041
where: short stacking energy: -147.289
Base-Backbone interact. energy: -0.082
local terms energy: -164.075654
where:
bonds (distance) C4'-P energy: -31.837
bonds (distance) P-C4' energy: -31.401
flat angles C4'-P-C4' energy: -33.812
flat angles P-C4'-P energy: -22.820
tors. eta vs tors. theta energy: -44.205
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -506.609196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.609196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.425052 (E_RNA)
where:
Base-Base interactions energy: -354.464
where: short stacking energy: -149.895
Base-Backbone interact. energy: -0.064
local terms energy: -152.897638
where:
bonds (distance) C4'-P energy: -25.347
bonds (distance) P-C4' energy: -29.131
flat angles C4'-P-C4' energy: -26.457
flat angles P-C4'-P energy: -24.063
tors. eta vs tors. theta energy: -47.900
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: 97
Temperature: 1.100000
Total energy: -509.969087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.969087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.461725 (E_RNA)
where:
Base-Base interactions energy: -341.662
where: short stacking energy: -138.776
Base-Backbone interact. energy: -0.622
local terms energy: -168.177824
where:
bonds (distance) C4'-P energy: -32.894
bonds (distance) P-C4' energy: -32.642
flat angles C4'-P-C4' energy: -36.948
flat angles P-C4'-P energy: -22.560
tors. eta vs tors. theta energy: -43.134
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -494.668410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.668410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.246867 (E_RNA)
where:
Base-Base interactions energy: -349.851
where: short stacking energy: -146.799
Base-Backbone interact. energy: -0.047
local terms energy: -145.349469
where:
bonds (distance) C4'-P energy: -23.099
bonds (distance) P-C4' energy: -32.306
flat angles C4'-P-C4' energy: -34.813
flat angles P-C4'-P energy: -18.505
tors. eta vs tors. theta energy: -36.628
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -457.479059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.479059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.962357 (E_RNA)
where:
Base-Base interactions energy: -325.074
where: short stacking energy: -120.266
Base-Backbone interact. energy: -0.272
local terms energy: -132.616436
where:
bonds (distance) C4'-P energy: -26.041
bonds (distance) P-C4' energy: -32.644
flat angles C4'-P-C4' energy: -24.535
flat angles P-C4'-P energy: -18.295
tors. eta vs tors. theta energy: -31.101
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: 9
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -454.014584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.014584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.508489 (E_RNA)
where:
Base-Base interactions energy: -309.849
where: short stacking energy: -125.867
Base-Backbone interact. energy: -1.146
local terms energy: -143.512744
where:
bonds (distance) C4'-P energy: -32.178
bonds (distance) P-C4' energy: -32.047
flat angles C4'-P-C4' energy: -29.701
flat angles P-C4'-P energy: -17.069
tors. eta vs tors. theta energy: -32.518
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: 9, replica: 6
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -457.475245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.475245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.649938 (E_RNA)
where:
Base-Base interactions energy: -319.515
where: short stacking energy: -132.301
Base-Backbone interact. energy: -0.324
local terms energy: -138.810692
where:
bonds (distance) C4'-P energy: -20.012
bonds (distance) P-C4' energy: -29.417
flat angles C4'-P-C4' energy: -33.835
flat angles P-C4'-P energy: -18.553
tors. eta vs tors. theta energy: -36.993
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -397.824010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.824010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.348772 (E_RNA)
where:
Base-Base interactions energy: -268.952
where: short stacking energy: -104.946
Base-Backbone interact. energy: -0.220
local terms energy: -129.177158
where:
bonds (distance) C4'-P energy: -29.152
bonds (distance) P-C4' energy: -31.230
flat angles C4'-P-C4' energy: -23.125
flat angles P-C4'-P energy: -12.132
tors. eta vs tors. theta energy: -33.538
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: 10
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -548.095704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.095704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.255308 (E_RNA)
where:
Base-Base interactions energy: -369.404
where: short stacking energy: -154.374
Base-Backbone interact. energy: -0.556
local terms energy: -179.295217
where:
bonds (distance) C4'-P energy: -31.089
bonds (distance) P-C4' energy: -36.742
flat angles C4'-P-C4' energy: -35.735
flat angles P-C4'-P energy: -28.372
tors. eta vs tors. theta energy: -47.358
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: 2, replica: 1
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -542.953079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.953079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.722258 (E_RNA)
where:
Base-Base interactions energy: -374.134
where: short stacking energy: -156.485
Base-Backbone interact. energy: -0.686
local terms energy: -168.902579
where:
bonds (distance) C4'-P energy: -31.676
bonds (distance) P-C4' energy: -36.595
flat angles C4'-P-C4' energy: -38.876
flat angles P-C4'-P energy: -17.219
tors. eta vs tors. theta energy: -44.536
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -533.385105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.385105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.414188 (E_RNA)
where:
Base-Base interactions energy: -362.748
where: short stacking energy: -160.874
Base-Backbone interact. energy: -2.437
local terms energy: -169.228352
where:
bonds (distance) C4'-P energy: -34.048
bonds (distance) P-C4' energy: -27.103
flat angles C4'-P-C4' energy: -36.996
flat angles P-C4'-P energy: -24.613
tors. eta vs tors. theta energy: -46.468
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: 4, replica: 4
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -526.428570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.428570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.048505 (E_RNA)
where:
Base-Base interactions energy: -354.586
where: short stacking energy: -146.253
Base-Backbone interact. energy: -0.130
local terms energy: -172.332942
where:
bonds (distance) C4'-P energy: -28.828
bonds (distance) P-C4' energy: -31.544
flat angles C4'-P-C4' energy: -37.787
flat angles P-C4'-P energy: -26.291
tors. eta vs tors. theta energy: -47.883
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: 5, replica: 3
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -509.678262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.678262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.265413 (E_RNA)
where:
Base-Base interactions energy: -342.471
where: short stacking energy: -141.991
Base-Backbone interact. energy: -0.614
local terms energy: -167.180064
where:
bonds (distance) C4'-P energy: -33.789
bonds (distance) P-C4' energy: -32.287
flat angles C4'-P-C4' energy: -33.153
flat angles P-C4'-P energy: -20.512
tors. eta vs tors. theta energy: -47.438
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: 5
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -477.050973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.050973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.506704 (E_RNA)
where:
Base-Base interactions energy: -325.992
where: short stacking energy: -133.420
Base-Backbone interact. energy: 0.611
local terms energy: -152.125351
where:
bonds (distance) C4'-P energy: -32.603
bonds (distance) P-C4' energy: -28.879
flat angles C4'-P-C4' energy: -32.888
flat angles P-C4'-P energy: -20.242
tors. eta vs tors. theta energy: -37.513
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: 7, replica: 9
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -484.933675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.933675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.453458 (E_RNA)
where:
Base-Base interactions energy: -333.022
where: short stacking energy: -130.004
Base-Backbone interact. energy: -0.584
local terms energy: -151.847242
where:
bonds (distance) C4'-P energy: -32.033
bonds (distance) P-C4' energy: -23.436
flat angles C4'-P-C4' energy: -30.422
flat angles P-C4'-P energy: -28.149
tors. eta vs tors. theta energy: -37.807
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -457.966913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.966913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.906428 (E_RNA)
where:
Base-Base interactions energy: -324.542
where: short stacking energy: -127.286
Base-Backbone interact. energy: -0.336
local terms energy: -134.028240
where:
bonds (distance) C4'-P energy: -30.718
bonds (distance) P-C4' energy: -25.808
flat angles C4'-P-C4' energy: -25.062
flat angles P-C4'-P energy: -15.035
tors. eta vs tors. theta energy: -37.406
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -443.350097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.350097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.724291 (E_RNA)
where:
Base-Base interactions energy: -313.360
where: short stacking energy: -127.764
Base-Backbone interact. energy: 1.931
local terms energy: -132.295799
where:
bonds (distance) C4'-P energy: -23.207
bonds (distance) P-C4' energy: -29.210
flat angles C4'-P-C4' energy: -23.219
flat angles P-C4'-P energy: -18.817
tors. eta vs tors. theta energy: -37.844
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: 6
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -446.605691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.605691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.131732 (E_RNA)
where:
Base-Base interactions energy: -294.352
where: short stacking energy: -120.427
Base-Backbone interact. energy: -0.355
local terms energy: -152.425026
where:
bonds (distance) C4'-P energy: -31.479
bonds (distance) P-C4' energy: -31.284
flat angles C4'-P-C4' energy: -31.900
flat angles P-C4'-P energy: -22.261
tors. eta vs tors. theta energy: -35.502
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -538.595056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.595056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.106940 (E_RNA)
where:
Base-Base interactions energy: -371.335
where: short stacking energy: -151.113
Base-Backbone interact. energy: -0.598
local terms energy: -167.174202
where:
bonds (distance) C4'-P energy: -35.862
bonds (distance) P-C4' energy: -29.115
flat angles C4'-P-C4' energy: -33.054
flat angles P-C4'-P energy: -24.937
tors. eta vs tors. theta energy: -44.206
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -540.863348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.863348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.140110 (E_RNA)
where:
Base-Base interactions energy: -367.626
where: short stacking energy: -169.908
Base-Backbone interact. energy: -0.274
local terms energy: -173.240380
where:
bonds (distance) C4'-P energy: -33.791
bonds (distance) P-C4' energy: -29.886
flat angles C4'-P-C4' energy: -39.044
flat angles P-C4'-P energy: -21.148
tors. eta vs tors. theta energy: -49.372
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: 99
Temperature: 1.000000
Total energy: -554.755615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.755615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.396866 (E_RNA)
where:
Base-Base interactions energy: -379.956
where: short stacking energy: -155.229
Base-Backbone interact. energy: -1.983
local terms energy: -173.458067
where:
bonds (distance) C4'-P energy: -27.818
bonds (distance) P-C4' energy: -34.107
flat angles C4'-P-C4' energy: -40.513
flat angles P-C4'-P energy: -24.975
tors. eta vs tors. theta energy: -46.046
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: 4
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -517.811713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.811713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.322283 (E_RNA)
where:
Base-Base interactions energy: -352.305
where: short stacking energy: -150.779
Base-Backbone interact. energy: -0.338
local terms energy: -165.679130
where:
bonds (distance) C4'-P energy: -31.155
bonds (distance) P-C4' energy: -30.380
flat angles C4'-P-C4' energy: -36.807
flat angles P-C4'-P energy: -24.746
tors. eta vs tors. theta energy: -42.591
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: 3
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -483.650487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.650487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.339129 (E_RNA)
where:
Base-Base interactions energy: -331.431
where: short stacking energy: -138.122
Base-Backbone interact. energy: 0.815
local terms energy: -153.723419
where:
bonds (distance) C4'-P energy: -30.245
bonds (distance) P-C4' energy: -29.488
flat angles C4'-P-C4' energy: -34.699
flat angles P-C4'-P energy: -20.575
tors. eta vs tors. theta energy: -38.717
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: 9
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -482.992491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.992491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.271507 (E_RNA)
where:
Base-Base interactions energy: -339.624
where: short stacking energy: -133.030
Base-Backbone interact. energy: -1.399
local terms energy: -142.248110
where:
bonds (distance) C4'-P energy: -33.703
bonds (distance) P-C4' energy: -25.877
flat angles C4'-P-C4' energy: -22.620
flat angles P-C4'-P energy: -22.039
tors. eta vs tors. theta energy: -38.008
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: 5
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -469.336752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.336752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.609442 (E_RNA)
where:
Base-Base interactions energy: -327.266
where: short stacking energy: -119.627
Base-Backbone interact. energy: -0.428
local terms energy: -141.915614
where:
bonds (distance) C4'-P energy: -26.214
bonds (distance) P-C4' energy: -26.313
flat angles C4'-P-C4' energy: -34.131
flat angles P-C4'-P energy: -18.933
tors. eta vs tors. theta energy: -36.323
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: 7
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -470.844308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.844308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.481053 (E_RNA)
where:
Base-Base interactions energy: -335.757
where: short stacking energy: -141.477
Base-Backbone interact. energy: -0.177
local terms energy: -135.547477
where:
bonds (distance) C4'-P energy: -33.560
bonds (distance) P-C4' energy: -18.760
flat angles C4'-P-C4' energy: -32.987
flat angles P-C4'-P energy: -20.385
tors. eta vs tors. theta energy: -29.855
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: 99
Temperature: 1.300000
Total energy: -442.128315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.128315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.692227 (E_RNA)
where:
Base-Base interactions energy: -310.188
where: short stacking energy: -119.704
Base-Backbone interact. energy: -0.105
local terms energy: -133.398872
where:
bonds (distance) C4'-P energy: -30.383
bonds (distance) P-C4' energy: -29.614
flat angles C4'-P-C4' energy: -31.294
flat angles P-C4'-P energy: -10.053
tors. eta vs tors. theta energy: -32.055
Dist. restrs. and SS energy: 1.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -425.085749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.085749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.228651 (E_RNA)
where:
Base-Base interactions energy: -304.895
where: short stacking energy: -105.986
Base-Backbone interact. energy: 1.450
local terms energy: -121.783270
where:
bonds (distance) C4'-P energy: -24.194
bonds (distance) P-C4' energy: -31.214
flat angles C4'-P-C4' energy: -18.338
flat angles P-C4'-P energy: -18.636
tors. eta vs tors. theta energy: -29.401
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: 10
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -563.473341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.473341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.835312 (E_RNA)
where:
Base-Base interactions energy: -381.995
where: short stacking energy: -166.616
Base-Backbone interact. energy: -0.208
local terms energy: -181.632224
where:
bonds (distance) C4'-P energy: -32.608
bonds (distance) P-C4' energy: -34.547
flat angles C4'-P-C4' energy: -33.981
flat angles P-C4'-P energy: -30.769
tors. eta vs tors. theta energy: -49.727
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: 8
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -533.797038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.797038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.640852 (E_RNA)
where:
Base-Base interactions energy: -359.485
where: short stacking energy: -145.322
Base-Backbone interact. energy: -0.456
local terms energy: -174.699861
where:
bonds (distance) C4'-P energy: -35.497
bonds (distance) P-C4' energy: -35.483
flat angles C4'-P-C4' energy: -37.216
flat angles P-C4'-P energy: -18.957
tors. eta vs tors. theta energy: -47.548
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: 1
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -552.235068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.235068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.498966 (E_RNA)
where:
Base-Base interactions energy: -380.852
where: short stacking energy: -141.466
Base-Backbone interact. energy: -2.112
local terms energy: -169.534380
where:
bonds (distance) C4'-P energy: -35.322
bonds (distance) P-C4' energy: -36.786
flat angles C4'-P-C4' energy: -32.241
flat angles P-C4'-P energy: -19.837
tors. eta vs tors. theta energy: -45.348
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -509.974135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.974135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.390468 (E_RNA)
where:
Base-Base interactions energy: -365.224
where: short stacking energy: -151.299
Base-Backbone interact. energy: -0.259
local terms energy: -144.907415
where:
bonds (distance) C4'-P energy: -28.666
bonds (distance) P-C4' energy: -33.081
flat angles C4'-P-C4' energy: -25.319
flat angles P-C4'-P energy: -13.707
tors. eta vs tors. theta energy: -44.134
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -502.805447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.805447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.191631 (E_RNA)
where:
Base-Base interactions energy: -339.825
where: short stacking energy: -145.459
Base-Backbone interact. energy: 1.819
local terms energy: -165.185617
where:
bonds (distance) C4'-P energy: -26.936
bonds (distance) P-C4' energy: -33.968
flat angles C4'-P-C4' energy: -31.928
flat angles P-C4'-P energy: -28.327
tors. eta vs tors. theta energy: -44.027
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -483.178352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.178352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.124270 (E_RNA)
where:
Base-Base interactions energy: -329.687
where: short stacking energy: -137.875
Base-Backbone interact. energy: -0.237
local terms energy: -154.200648
where:
bonds (distance) C4'-P energy: -29.060
bonds (distance) P-C4' energy: -29.181
flat angles C4'-P-C4' energy: -33.144
flat angles P-C4'-P energy: -18.446
tors. eta vs tors. theta energy: -44.369
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -487.663918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.663918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.229372 (E_RNA)
where:
Base-Base interactions energy: -326.979
where: short stacking energy: -136.443
Base-Backbone interact. energy: -0.955
local terms energy: -160.295733
where:
bonds (distance) C4'-P energy: -34.440
bonds (distance) P-C4' energy: -33.477
flat angles C4'-P-C4' energy: -31.629
flat angles P-C4'-P energy: -22.848
tors. eta vs tors. theta energy: -37.901
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: 5
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -472.100991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.100991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.251244 (E_RNA)
where:
Base-Base interactions energy: -324.105
where: short stacking energy: -133.346
Base-Backbone interact. energy: -0.214
local terms energy: -147.931600
where:
bonds (distance) C4'-P energy: -29.425
bonds (distance) P-C4' energy: -26.947
flat angles C4'-P-C4' energy: -36.482
flat angles P-C4'-P energy: -17.826
tors. eta vs tors. theta energy: -37.251
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: 100
Temperature: 1.300000
Total energy: -448.427307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.427307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.881916 (E_RNA)
where:
Base-Base interactions energy: -300.379
where: short stacking energy: -126.981
Base-Backbone interact. energy: -0.066
local terms energy: -148.437032
where:
bonds (distance) C4'-P energy: -31.194
bonds (distance) P-C4' energy: -36.562
flat angles C4'-P-C4' energy: -25.406
flat angles P-C4'-P energy: -20.760
tors. eta vs tors. theta energy: -34.516
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: 100
Temperature: 1.350000
Total energy: -448.246889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.246889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.722769 (E_RNA)
where:
Base-Base interactions energy: -314.695
where: short stacking energy: -122.639
Base-Backbone interact. energy: 0.007
local terms energy: -134.035117
where:
bonds (distance) C4'-P energy: -28.302
bonds (distance) P-C4' energy: -24.616
flat angles C4'-P-C4' energy: -27.688
flat angles P-C4'-P energy: -23.640
tors. eta vs tors. theta energy: -29.789
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -559.087701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.087701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.483101 (E_RNA)
where:
Base-Base interactions energy: -376.713
where: short stacking energy: -156.755
Base-Backbone interact. energy: 0.411
local terms energy: -183.181023
where:
bonds (distance) C4'-P energy: -37.373
bonds (distance) P-C4' energy: -32.894
flat angles C4'-P-C4' energy: -35.574
flat angles P-C4'-P energy: -26.734
tors. eta vs tors. theta energy: -50.606
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: 101
Temperature: 0.950000
Total energy: -520.694174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.694174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.001938 (E_RNA)
where:
Base-Base interactions energy: -359.234
where: short stacking energy: -147.797
Base-Backbone interact. energy: -0.521
local terms energy: -161.246593
where:
bonds (distance) C4'-P energy: -30.593
bonds (distance) P-C4' energy: -25.434
flat angles C4'-P-C4' energy: -38.100
flat angles P-C4'-P energy: -21.014
tors. eta vs tors. theta energy: -46.106
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: 3, replica: 8
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -510.434975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.434975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.880968 (E_RNA)
where:
Base-Base interactions energy: -345.786
where: short stacking energy: -142.428
Base-Backbone interact. energy: -0.782
local terms energy: -164.312250
where:
bonds (distance) C4'-P energy: -20.344
bonds (distance) P-C4' energy: -33.260
flat angles C4'-P-C4' energy: -36.962
flat angles P-C4'-P energy: -26.532
tors. eta vs tors. theta energy: -47.214
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: 4, replica: 3
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -500.442149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.442149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.920123 (E_RNA)
where:
Base-Base interactions energy: -353.864
where: short stacking energy: -137.466
Base-Backbone interact. energy: -0.873
local terms energy: -146.183356
where:
bonds (distance) C4'-P energy: -24.846
bonds (distance) P-C4' energy: -32.819
flat angles C4'-P-C4' energy: -26.757
flat angles P-C4'-P energy: -22.999
tors. eta vs tors. theta energy: -38.762
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -509.083400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.083400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.998195 (E_RNA)
where:
Base-Base interactions energy: -342.860
where: short stacking energy: -141.719
Base-Backbone interact. energy: -0.592
local terms energy: -166.546474
where:
bonds (distance) C4'-P energy: -33.899
bonds (distance) P-C4' energy: -34.903
flat angles C4'-P-C4' energy: -39.116
flat angles P-C4'-P energy: -20.173
tors. eta vs tors. theta energy: -38.456
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -497.269415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.269415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.933087 (E_RNA)
where:
Base-Base interactions energy: -341.667
where: short stacking energy: -139.244
Base-Backbone interact. energy: -0.277
local terms energy: -155.989346
where:
bonds (distance) C4'-P energy: -33.463
bonds (distance) P-C4' energy: -35.871
flat angles C4'-P-C4' energy: -29.293
flat angles P-C4'-P energy: -21.252
tors. eta vs tors. theta energy: -36.111
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -470.803365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.803365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.209698 (E_RNA)
where:
Base-Base interactions energy: -334.193
where: short stacking energy: -135.473
Base-Backbone interact. energy: 0.469
local terms energy: -137.485357
where:
bonds (distance) C4'-P energy: -31.669
bonds (distance) P-C4' energy: -27.746
flat angles C4'-P-C4' energy: -27.736
flat angles P-C4'-P energy: -13.783
tors. eta vs tors. theta energy: -36.551
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: 5
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -474.155236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.155236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.988697 (E_RNA)
where:
Base-Base interactions energy: -331.611
where: short stacking energy: -134.271
Base-Backbone interact. energy: -0.604
local terms energy: -142.773892
where:
bonds (distance) C4'-P energy: -24.545
bonds (distance) P-C4' energy: -31.532
flat angles C4'-P-C4' energy: -26.626
flat angles P-C4'-P energy: -22.494
tors. eta vs tors. theta energy: -37.578
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: 101
Temperature: 1.300000
Total energy: -436.974747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.974747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.825843 (E_RNA)
where:
Base-Base interactions energy: -309.271
where: short stacking energy: -124.666
Base-Backbone interact. energy: -0.116
local terms energy: -128.438778
where:
bonds (distance) C4'-P energy: -21.481
bonds (distance) P-C4' energy: -28.269
flat angles C4'-P-C4' energy: -22.914
flat angles P-C4'-P energy: -21.008
tors. eta vs tors. theta energy: -34.766
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: 6
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -450.824518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.824518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.071433 (E_RNA)
where:
Base-Base interactions energy: -314.255
where: short stacking energy: -115.512
Base-Backbone interact. energy: 0.017
local terms energy: -136.832905
where:
bonds (distance) C4'-P energy: -29.412
bonds (distance) P-C4' energy: -23.766
flat angles C4'-P-C4' energy: -36.392
flat angles P-C4'-P energy: -12.134
tors. eta vs tors. theta energy: -35.130
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: 10
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -554.468758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.468758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.668338 (E_RNA)
where:
Base-Base interactions energy: -389.799
where: short stacking energy: -145.490
Base-Backbone interact. energy: -0.488
local terms energy: -164.381434
where:
bonds (distance) C4'-P energy: -33.084
bonds (distance) P-C4' energy: -34.565
flat angles C4'-P-C4' energy: -26.960
flat angles P-C4'-P energy: -21.545
tors. eta vs tors. theta energy: -48.227
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -536.021120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.021120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.236619 (E_RNA)
where:
Base-Base interactions energy: -367.090
where: short stacking energy: -158.222
Base-Backbone interact. energy: -0.806
local terms energy: -168.340766
where:
bonds (distance) C4'-P energy: -35.929
bonds (distance) P-C4' energy: -35.963
flat angles C4'-P-C4' energy: -30.052
flat angles P-C4'-P energy: -20.100
tors. eta vs tors. theta energy: -46.298
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: 102
Temperature: 1.000000
Total energy: -525.988936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.988936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.629589 (E_RNA)
where:
Base-Base interactions energy: -352.629
where: short stacking energy: -159.166
Base-Backbone interact. energy: -1.328
local terms energy: -172.672948
where:
bonds (distance) C4'-P energy: -27.247
bonds (distance) P-C4' energy: -27.752
flat angles C4'-P-C4' energy: -40.653
flat angles P-C4'-P energy: -27.319
tors. eta vs tors. theta energy: -49.702
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: 8
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -514.910366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.910366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.120552 (E_RNA)
where:
Base-Base interactions energy: -342.212
where: short stacking energy: -144.198
Base-Backbone interact. energy: 4.521
local terms energy: -177.429310
where:
bonds (distance) C4'-P energy: -36.190
bonds (distance) P-C4' energy: -36.047
flat angles C4'-P-C4' energy: -37.782
flat angles P-C4'-P energy: -20.884
tors. eta vs tors. theta energy: -46.526
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: 5, replica: 7
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -499.262698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.262698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.869979 (E_RNA)
where:
Base-Base interactions energy: -349.456
where: short stacking energy: -142.063
Base-Backbone interact. energy: -0.407
local terms energy: -150.006692
where:
bonds (distance) C4'-P energy: -30.140
bonds (distance) P-C4' energy: -20.624
flat angles C4'-P-C4' energy: -33.447
flat angles P-C4'-P energy: -22.252
tors. eta vs tors. theta energy: -43.544
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -496.042638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.042638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.239096 (E_RNA)
where:
Base-Base interactions energy: -343.991
where: short stacking energy: -143.723
Base-Backbone interact. energy: -0.450
local terms energy: -152.797914
where:
bonds (distance) C4'-P energy: -31.304
bonds (distance) P-C4' energy: -30.856
flat angles C4'-P-C4' energy: -31.262
flat angles P-C4'-P energy: -18.565
tors. eta vs tors. theta energy: -40.811
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: 7, replica: 5
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -493.966222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.966222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.645481 (E_RNA)
where:
Base-Base interactions energy: -343.278
where: short stacking energy: -143.627
Base-Backbone interact. energy: -0.154
local terms energy: -151.213461
where:
bonds (distance) C4'-P energy: -24.161
bonds (distance) P-C4' energy: -28.429
flat angles C4'-P-C4' energy: -34.256
flat angles P-C4'-P energy: -21.713
tors. eta vs tors. theta energy: -42.654
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: 9
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -470.238144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.238144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.118765 (E_RNA)
where:
Base-Base interactions energy: -318.939
where: short stacking energy: -137.586
Base-Backbone interact. energy: -0.245
local terms energy: -151.935207
where:
bonds (distance) C4'-P energy: -30.643
bonds (distance) P-C4' energy: -29.126
flat angles C4'-P-C4' energy: -30.276
flat angles P-C4'-P energy: -19.170
tors. eta vs tors. theta energy: -42.719
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -472.095879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.095879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.711352 (E_RNA)
where:
Base-Base interactions energy: -313.014
where: short stacking energy: -121.759
Base-Backbone interact. energy: -0.777
local terms energy: -158.920230
where:
bonds (distance) C4'-P energy: -27.149
bonds (distance) P-C4' energy: -26.437
flat angles C4'-P-C4' energy: -40.798
flat angles P-C4'-P energy: -27.396
tors. eta vs tors. theta energy: -37.140
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: 2
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -423.871089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.871089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.853083 (E_RNA)
where:
Base-Base interactions energy: -284.406
where: short stacking energy: -120.095
Base-Backbone interact. energy: -0.317
local terms energy: -140.130394
where:
bonds (distance) C4'-P energy: -36.112
bonds (distance) P-C4' energy: -29.882
flat angles C4'-P-C4' energy: -30.291
flat angles P-C4'-P energy: -9.093
tors. eta vs tors. theta energy: -34.751
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: 1, replica: 10
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -566.369219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.369219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.825916 (E_RNA)
where:
Base-Base interactions energy: -387.084
where: short stacking energy: -155.948
Base-Backbone interact. energy: -0.333
local terms energy: -179.409412
where:
bonds (distance) C4'-P energy: -34.530
bonds (distance) P-C4' energy: -29.875
flat angles C4'-P-C4' energy: -38.108
flat angles P-C4'-P energy: -27.245
tors. eta vs tors. theta energy: -49.651
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -558.477868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.477868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.713492 (E_RNA)
where:
Base-Base interactions energy: -378.248
where: short stacking energy: -149.985
Base-Backbone interact. energy: -0.616
local terms energy: -180.850187
where:
bonds (distance) C4'-P energy: -37.208
bonds (distance) P-C4' energy: -39.439
flat angles C4'-P-C4' energy: -37.580
flat angles P-C4'-P energy: -20.519
tors. eta vs tors. theta energy: -46.105
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -520.670664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.670664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.972575 (E_RNA)
where:
Base-Base interactions energy: -351.328
where: short stacking energy: -158.028
Base-Backbone interact. energy: -0.452
local terms energy: -169.192919
where:
bonds (distance) C4'-P energy: -32.603
bonds (distance) P-C4' energy: -31.591
flat angles C4'-P-C4' energy: -35.621
flat angles P-C4'-P energy: -22.485
tors. eta vs tors. theta energy: -46.892
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -501.522216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.522216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.931478 (E_RNA)
where:
Base-Base interactions energy: -344.727
where: short stacking energy: -136.311
Base-Backbone interact. energy: -0.567
local terms energy: -156.637394
where:
bonds (distance) C4'-P energy: -30.483
bonds (distance) P-C4' energy: -30.113
flat angles C4'-P-C4' energy: -30.960
flat angles P-C4'-P energy: -28.266
tors. eta vs tors. theta energy: -36.816
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: 8
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -510.333084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.333084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.795577 (E_RNA)
where:
Base-Base interactions energy: -347.156
where: short stacking energy: -147.463
Base-Backbone interact. energy: -0.406
local terms energy: -163.233470
where:
bonds (distance) C4'-P energy: -29.966
bonds (distance) P-C4' energy: -32.917
flat angles C4'-P-C4' energy: -32.992
flat angles P-C4'-P energy: -25.243
tors. eta vs tors. theta energy: -42.116
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: 6, replica: 5
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -479.385218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.385218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.083482 (E_RNA)
where:
Base-Base interactions energy: -335.798
where: short stacking energy: -142.321
Base-Backbone interact. energy: -0.048
local terms energy: -144.236907
where:
bonds (distance) C4'-P energy: -23.902
bonds (distance) P-C4' energy: -27.447
flat angles C4'-P-C4' energy: -32.185
flat angles P-C4'-P energy: -22.516
tors. eta vs tors. theta energy: -38.188
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: 7, replica: 4
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -476.120604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.120604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.855211 (E_RNA)
where:
Base-Base interactions energy: -330.791
where: short stacking energy: -142.084
Base-Backbone interact. energy: 0.098
local terms energy: -146.162332
where:
bonds (distance) C4'-P energy: -30.725
bonds (distance) P-C4' energy: -32.065
flat angles C4'-P-C4' energy: -30.554
flat angles P-C4'-P energy: -14.931
tors. eta vs tors. theta energy: -37.887
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -472.492658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.492658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.758773 (E_RNA)
where:
Base-Base interactions energy: -330.791
where: short stacking energy: -132.717
Base-Backbone interact. energy: -0.273
local terms energy: -142.695032
where:
bonds (distance) C4'-P energy: -25.024
bonds (distance) P-C4' energy: -21.340
flat angles C4'-P-C4' energy: -33.177
flat angles P-C4'-P energy: -22.275
tors. eta vs tors. theta energy: -40.880
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: 9, replica: 6
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -456.682375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.682375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.953233 (E_RNA)
where:
Base-Base interactions energy: -323.192
where: short stacking energy: -130.674
Base-Backbone interact. energy: 0.130
local terms energy: -133.891559
where:
bonds (distance) C4'-P energy: -20.851
bonds (distance) P-C4' energy: -28.175
flat angles C4'-P-C4' energy: -30.112
flat angles P-C4'-P energy: -16.452
tors. eta vs tors. theta energy: -38.302
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: 2
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -431.200537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.200537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.260272 (E_RNA)
where:
Base-Base interactions energy: -296.860
where: short stacking energy: -111.277
Base-Backbone interact. energy: -1.047
local terms energy: -134.353590
where:
bonds (distance) C4'-P energy: -24.580
bonds (distance) P-C4' energy: -33.239
flat angles C4'-P-C4' energy: -19.574
flat angles P-C4'-P energy: -20.006
tors. eta vs tors. theta energy: -36.954
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -560.798703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.798703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.789683 (E_RNA)
where:
Base-Base interactions energy: -382.003
where: short stacking energy: -158.287
Base-Backbone interact. energy: -1.118
local terms energy: -178.668443
where:
bonds (distance) C4'-P energy: -31.493
bonds (distance) P-C4' energy: -38.239
flat angles C4'-P-C4' energy: -38.000
flat angles P-C4'-P energy: -24.801
tors. eta vs tors. theta energy: -46.135
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -549.973383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.973383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.350724 (E_RNA)
where:
Base-Base interactions energy: -392.904
where: short stacking energy: -142.709
Base-Backbone interact. energy: 0.768
local terms energy: -158.215165
where:
bonds (distance) C4'-P energy: -28.937
bonds (distance) P-C4' energy: -29.440
flat angles C4'-P-C4' energy: -30.034
flat angles P-C4'-P energy: -20.626
tors. eta vs tors. theta energy: -49.178
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: 3
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -521.267550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.267550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.594140 (E_RNA)
where:
Base-Base interactions energy: -350.935
where: short stacking energy: -149.542
Base-Backbone interact. energy: 1.233
local terms energy: -171.891711
where:
bonds (distance) C4'-P energy: -32.181
bonds (distance) P-C4' energy: -39.245
flat angles C4'-P-C4' energy: -34.348
flat angles P-C4'-P energy: -25.706
tors. eta vs tors. theta energy: -40.411
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: 7
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -504.607425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.607425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.473368 (E_RNA)
where:
Base-Base interactions energy: -342.541
where: short stacking energy: -139.794
Base-Backbone interact. energy: -0.024
local terms energy: -162.908158
where:
bonds (distance) C4'-P energy: -22.717
bonds (distance) P-C4' energy: -35.195
flat angles C4'-P-C4' energy: -33.011
flat angles P-C4'-P energy: -24.491
tors. eta vs tors. theta energy: -47.495
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -504.267334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.267334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.029902 (E_RNA)
where:
Base-Base interactions energy: -348.645
where: short stacking energy: -125.462
Base-Backbone interact. energy: 0.186
local terms energy: -156.570633
where:
bonds (distance) C4'-P energy: -31.751
bonds (distance) P-C4' energy: -28.158
flat angles C4'-P-C4' energy: -30.718
flat angles P-C4'-P energy: -24.527
tors. eta vs tors. theta energy: -41.416
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -491.084257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.084257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.275397 (E_RNA)
where:
Base-Base interactions energy: -328.875
where: short stacking energy: -129.855
Base-Backbone interact. energy: -0.022
local terms energy: -163.378453
where:
bonds (distance) C4'-P energy: -28.875
bonds (distance) P-C4' energy: -34.317
flat angles C4'-P-C4' energy: -35.007
flat angles P-C4'-P energy: -21.459
tors. eta vs tors. theta energy: -43.719
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: 7, replica: 9
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -466.495444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.495444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.756843 (E_RNA)
where:
Base-Base interactions energy: -317.586
where: short stacking energy: -126.733
Base-Backbone interact. energy: 0.555
local terms energy: -149.724962
where:
bonds (distance) C4'-P energy: -35.146
bonds (distance) P-C4' energy: -34.927
flat angles C4'-P-C4' energy: -28.384
flat angles P-C4'-P energy: -19.872
tors. eta vs tors. theta energy: -31.396
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -463.420272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.420272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.426695 (E_RNA)
where:
Base-Base interactions energy: -307.382
where: short stacking energy: -126.823
Base-Backbone interact. energy: -0.226
local terms energy: -156.819335
where:
bonds (distance) C4'-P energy: -28.977
bonds (distance) P-C4' energy: -32.631
flat angles C4'-P-C4' energy: -31.008
flat angles P-C4'-P energy: -21.833
tors. eta vs tors. theta energy: -42.371
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -455.404247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.404247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.086406 (E_RNA)
where:
Base-Base interactions energy: -318.897
where: short stacking energy: -132.150
Base-Backbone interact. energy: -0.416
local terms energy: -136.774121
where:
bonds (distance) C4'-P energy: -29.751
bonds (distance) P-C4' energy: -26.096
flat angles C4'-P-C4' energy: -31.398
flat angles P-C4'-P energy: -15.935
tors. eta vs tors. theta energy: -33.595
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -417.626192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.626192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.803917 (E_RNA)
where:
Base-Base interactions energy: -280.835
where: short stacking energy: -108.673
Base-Backbone interact. energy: 7.297
local terms energy: -145.266472
where:
bonds (distance) C4'-P energy: -24.503
bonds (distance) P-C4' energy: -32.286
flat angles C4'-P-C4' energy: -33.104
flat angles P-C4'-P energy: -24.293
tors. eta vs tors. theta energy: -31.080
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: 1, replica: 1
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -556.326002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.326002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.773265 (E_RNA)
where:
Base-Base interactions energy: -377.766
where: short stacking energy: -164.445
Base-Backbone interact. energy: -0.369
local terms energy: -178.638047
where:
bonds (distance) C4'-P energy: -33.632
bonds (distance) P-C4' energy: -41.631
flat angles C4'-P-C4' energy: -34.349
flat angles P-C4'-P energy: -19.589
tors. eta vs tors. theta energy: -49.437
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -567.245751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.245751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.407486 (E_RNA)
where:
Base-Base interactions energy: -382.935
where: short stacking energy: -162.132
Base-Backbone interact. energy: -0.073
local terms energy: -184.399271
where:
bonds (distance) C4'-P energy: -34.016
bonds (distance) P-C4' energy: -34.591
flat angles C4'-P-C4' energy: -39.204
flat angles P-C4'-P energy: -26.367
tors. eta vs tors. theta energy: -50.222
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: 3
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -532.688054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.688054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.967043 (E_RNA)
where:
Base-Base interactions energy: -355.491
where: short stacking energy: -147.610
Base-Backbone interact. energy: 0.850
local terms energy: -178.326032
where:
bonds (distance) C4'-P energy: -32.597
bonds (distance) P-C4' energy: -38.163
flat angles C4'-P-C4' energy: -31.037
flat angles P-C4'-P energy: -24.922
tors. eta vs tors. theta energy: -51.607
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: 8
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -514.620051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.620051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.151180 (E_RNA)
where:
Base-Base interactions energy: -338.821
where: short stacking energy: -151.612
Base-Backbone interact. energy: -0.095
local terms energy: -176.234691
where:
bonds (distance) C4'-P energy: -31.167
bonds (distance) P-C4' energy: -32.500
flat angles C4'-P-C4' energy: -37.430
flat angles P-C4'-P energy: -26.931
tors. eta vs tors. theta energy: -48.207
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: 7
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -497.581283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.581283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.148238 (E_RNA)
where:
Base-Base interactions energy: -343.924
where: short stacking energy: -143.836
Base-Backbone interact. energy: -0.033
local terms energy: -154.191211
where:
bonds (distance) C4'-P energy: -26.441
bonds (distance) P-C4' energy: -31.054
flat angles C4'-P-C4' energy: -37.904
flat angles P-C4'-P energy: -16.642
tors. eta vs tors. theta energy: -42.150
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -472.295856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.295856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.874258 (E_RNA)
where:
Base-Base interactions energy: -324.327
where: short stacking energy: -126.181
Base-Backbone interact. energy: -0.144
local terms energy: -148.403709
where:
bonds (distance) C4'-P energy: -25.871
bonds (distance) P-C4' energy: -33.009
flat angles C4'-P-C4' energy: -30.900
flat angles P-C4'-P energy: -24.847
tors. eta vs tors. theta energy: -33.777
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: 105
Temperature: 1.200000
Total energy: -469.904479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.904479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.907433 (E_RNA)
where:
Base-Base interactions energy: -319.797
where: short stacking energy: -128.999
Base-Backbone interact. energy: -0.315
local terms energy: -150.795580
where:
bonds (distance) C4'-P energy: -25.280
bonds (distance) P-C4' energy: -32.846
flat angles C4'-P-C4' energy: -31.221
flat angles P-C4'-P energy: -23.173
tors. eta vs tors. theta energy: -38.275
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: 8, replica: 4
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -463.607280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.607280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.326899 (E_RNA)
where:
Base-Base interactions energy: -311.380
where: short stacking energy: -136.465
Base-Backbone interact. energy: -0.768
local terms energy: -152.179342
where:
bonds (distance) C4'-P energy: -25.911
bonds (distance) P-C4' energy: -34.056
flat angles C4'-P-C4' energy: -33.099
flat angles P-C4'-P energy: -19.671
tors. eta vs tors. theta energy: -39.443
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -462.403209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.403209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.133980 (E_RNA)
where:
Base-Base interactions energy: -323.837
where: short stacking energy: -134.872
Base-Backbone interact. energy: 0.924
local terms energy: -140.220997
where:
bonds (distance) C4'-P energy: -16.135
bonds (distance) P-C4' energy: -26.188
flat angles C4'-P-C4' energy: -35.278
flat angles P-C4'-P energy: -24.446
tors. eta vs tors. theta energy: -38.174
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -421.100507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.100507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.679804 (E_RNA)
where:
Base-Base interactions energy: -286.289
where: short stacking energy: -116.805
Base-Backbone interact. energy: -0.202
local terms energy: -136.188678
where:
bonds (distance) C4'-P energy: -29.354
bonds (distance) P-C4' energy: -17.620
flat angles C4'-P-C4' energy: -26.409
flat angles P-C4'-P energy: -28.802
tors. eta vs tors. theta energy: -34.004
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -574.571159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.571159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.976884 (E_RNA)
where:
Base-Base interactions energy: -396.979
where: short stacking energy: -155.261
Base-Backbone interact. energy: 0.256
local terms energy: -178.254048
where:
bonds (distance) C4'-P energy: -31.217
bonds (distance) P-C4' energy: -33.342
flat angles C4'-P-C4' energy: -33.239
flat angles P-C4'-P energy: -26.767
tors. eta vs tors. theta energy: -53.690
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: 1
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -539.369680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.369680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.812966 (E_RNA)
where:
Base-Base interactions energy: -372.459
where: short stacking energy: -156.032
Base-Backbone interact. energy: -0.411
local terms energy: -166.943236
where:
bonds (distance) C4'-P energy: -31.083
bonds (distance) P-C4' energy: -35.316
flat angles C4'-P-C4' energy: -35.794
flat angles P-C4'-P energy: -22.831
tors. eta vs tors. theta energy: -41.919
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: 3
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -534.470820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.470820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.875495 (E_RNA)
where:
Base-Base interactions energy: -366.848
where: short stacking energy: -151.294
Base-Backbone interact. energy: -1.055
local terms energy: -166.973248
where:
bonds (distance) C4'-P energy: -36.669
bonds (distance) P-C4' energy: -32.164
flat angles C4'-P-C4' energy: -28.391
flat angles P-C4'-P energy: -25.029
tors. eta vs tors. theta energy: -44.720
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: 106
Temperature: 1.050000
Total energy: -510.443015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.443015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.748236 (E_RNA)
where:
Base-Base interactions energy: -357.634
where: short stacking energy: -146.528
Base-Backbone interact. energy: -0.114
local terms energy: -153.000446
where:
bonds (distance) C4'-P energy: -30.323
bonds (distance) P-C4' energy: -27.790
flat angles C4'-P-C4' energy: -32.841
flat angles P-C4'-P energy: -16.624
tors. eta vs tors. theta energy: -45.423
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -488.606469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.606469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.290864 (E_RNA)
where:
Base-Base interactions energy: -327.160
where: short stacking energy: -135.452
Base-Backbone interact. energy: -0.232
local terms energy: -161.898552
where:
bonds (distance) C4'-P energy: -34.790
bonds (distance) P-C4' energy: -29.555
flat angles C4'-P-C4' energy: -32.310
flat angles P-C4'-P energy: -29.131
tors. eta vs tors. theta energy: -36.113
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: 7
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -492.628186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.628186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.105442 (E_RNA)
where:
Base-Base interactions energy: -336.774
where: short stacking energy: -142.500
Base-Backbone interact. energy: -0.380
local terms energy: -155.951879
where:
bonds (distance) C4'-P energy: -30.127
bonds (distance) P-C4' energy: -35.688
flat angles C4'-P-C4' energy: -29.150
flat angles P-C4'-P energy: -19.440
tors. eta vs tors. theta energy: -41.546
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: 4
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -497.027180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.027180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.513558 (E_RNA)
where:
Base-Base interactions energy: -328.197
where: short stacking energy: -130.136
Base-Backbone interact. energy: -0.264
local terms energy: -169.052413
where:
bonds (distance) C4'-P energy: -32.695
bonds (distance) P-C4' energy: -36.179
flat angles C4'-P-C4' energy: -37.831
flat angles P-C4'-P energy: -21.720
tors. eta vs tors. theta energy: -40.628
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -442.756092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.756092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.597395 (E_RNA)
where:
Base-Base interactions energy: -295.696
where: short stacking energy: -109.976
Base-Backbone interact. energy: -0.202
local terms energy: -147.699210
where:
bonds (distance) C4'-P energy: -26.595
bonds (distance) P-C4' energy: -27.140
flat angles C4'-P-C4' energy: -33.018
flat angles P-C4'-P energy: -24.807
tors. eta vs tors. theta energy: -36.139
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: 9, replica: 6
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -419.910754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.910754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.693871 (E_RNA)
where:
Base-Base interactions energy: -285.856
where: short stacking energy: -109.042
Base-Backbone interact. energy: -0.819
local terms energy: -134.018364
where:
bonds (distance) C4'-P energy: -27.774
bonds (distance) P-C4' energy: -30.654
flat angles C4'-P-C4' energy: -33.295
flat angles P-C4'-P energy: -13.643
tors. eta vs tors. theta energy: -28.653
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: 2
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -440.886252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.886252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.830356 (E_RNA)
where:
Base-Base interactions energy: -304.143
where: short stacking energy: -117.196
Base-Backbone interact. energy: 3.746
local terms energy: -141.433448
where:
bonds (distance) C4'-P energy: -26.906
bonds (distance) P-C4' energy: -26.328
flat angles C4'-P-C4' energy: -29.873
flat angles P-C4'-P energy: -21.812
tors. eta vs tors. theta energy: -36.513
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -563.340299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.340299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.412196 (E_RNA)
where:
Base-Base interactions energy: -388.877
where: short stacking energy: -151.579
Base-Backbone interact. energy: -0.077
local terms energy: -175.458043
where:
bonds (distance) C4'-P energy: -35.481
bonds (distance) P-C4' energy: -32.484
flat angles C4'-P-C4' energy: -35.903
flat angles P-C4'-P energy: -21.878
tors. eta vs tors. theta energy: -49.712
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: 2, replica: 3
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -533.334481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.334481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.000721 (E_RNA)
where:
Base-Base interactions energy: -356.240
where: short stacking energy: -149.159
Base-Backbone interact. energy: -0.666
local terms energy: -177.095218
where:
bonds (distance) C4'-P energy: -34.765
bonds (distance) P-C4' energy: -34.131
flat angles C4'-P-C4' energy: -35.020
flat angles P-C4'-P energy: -25.679
tors. eta vs tors. theta energy: -47.500
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -529.736862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.736862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.339613 (E_RNA)
where:
Base-Base interactions energy: -365.093
where: short stacking energy: -151.304
Base-Backbone interact. energy: -0.615
local terms energy: -164.631896
where:
bonds (distance) C4'-P energy: -32.404
bonds (distance) P-C4' energy: -30.064
flat angles C4'-P-C4' energy: -35.261
flat angles P-C4'-P energy: -26.962
tors. eta vs tors. theta energy: -39.941
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -516.458370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.458370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.001731 (E_RNA)
where:
Base-Base interactions energy: -351.533
where: short stacking energy: -137.988
Base-Backbone interact. energy: -0.154
local terms energy: -165.314450
where:
bonds (distance) C4'-P energy: -33.518
bonds (distance) P-C4' energy: -34.972
flat angles C4'-P-C4' energy: -34.344
flat angles P-C4'-P energy: -21.410
tors. eta vs tors. theta energy: -41.071
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: 5, replica: 8
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -505.327824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.327824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.664966 (E_RNA)
where:
Base-Base interactions energy: -346.129
where: short stacking energy: -144.830
Base-Backbone interact. energy: -0.384
local terms energy: -159.152116
where:
bonds (distance) C4'-P energy: -32.124
bonds (distance) P-C4' energy: -32.929
flat angles C4'-P-C4' energy: -34.974
flat angles P-C4'-P energy: -19.329
tors. eta vs tors. theta energy: -39.796
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: 107
Temperature: 1.150000
Total energy: -480.056215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.056215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.858218 (E_RNA)
where:
Base-Base interactions energy: -320.205
where: short stacking energy: -125.856
Base-Backbone interact. energy: -0.953
local terms energy: -159.700151
where:
bonds (distance) C4'-P energy: -29.470
bonds (distance) P-C4' energy: -35.757
flat angles C4'-P-C4' energy: -31.336
flat angles P-C4'-P energy: -25.551
tors. eta vs tors. theta energy: -37.586
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -474.576494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.576494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.899906 (E_RNA)
where:
Base-Base interactions energy: -312.319
where: short stacking energy: -123.025
Base-Backbone interact. energy: -0.417
local terms energy: -162.163430
where:
bonds (distance) C4'-P energy: -31.895
bonds (distance) P-C4' energy: -37.241
flat angles C4'-P-C4' energy: -32.601
flat angles P-C4'-P energy: -23.435
tors. eta vs tors. theta energy: -36.991
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: 107
Temperature: 1.250000
Total energy: -444.199484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.199484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.770705 (E_RNA)
where:
Base-Base interactions energy: -314.498
where: short stacking energy: -125.963
Base-Backbone interact. energy: -0.128
local terms energy: -130.144575
where:
bonds (distance) C4'-P energy: -29.296
bonds (distance) P-C4' energy: -25.876
flat angles C4'-P-C4' energy: -21.311
flat angles P-C4'-P energy: -21.707
tors. eta vs tors. theta energy: -31.954
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -465.659333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.659333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.339347 (E_RNA)
where:
Base-Base interactions energy: -305.665
where: short stacking energy: -123.609
Base-Backbone interact. energy: -0.280
local terms energy: -160.393855
where:
bonds (distance) C4'-P energy: -35.242
bonds (distance) P-C4' energy: -29.249
flat angles C4'-P-C4' energy: -33.057
flat angles P-C4'-P energy: -20.227
tors. eta vs tors. theta energy: -42.619
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -427.898454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.898454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.474930 (E_RNA)
where:
Base-Base interactions energy: -296.097
where: short stacking energy: -119.529
Base-Backbone interact. energy: -0.571
local terms energy: -131.807103
where:
bonds (distance) C4'-P energy: -26.660
bonds (distance) P-C4' energy: -30.998
flat angles C4'-P-C4' energy: -27.141
flat angles P-C4'-P energy: -17.625
tors. eta vs tors. theta energy: -29.384
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -565.352246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.352246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.953637 (E_RNA)
where:
Base-Base interactions energy: -386.031
where: short stacking energy: -165.107
Base-Backbone interact. energy: -0.320
local terms energy: -179.601901
where:
bonds (distance) C4'-P energy: -34.974
bonds (distance) P-C4' energy: -40.831
flat angles C4'-P-C4' energy: -35.308
flat angles P-C4'-P energy: -21.498
tors. eta vs tors. theta energy: -46.991
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -536.105711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.105711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.558144 (E_RNA)
where:
Base-Base interactions energy: -363.993
where: short stacking energy: -162.026
Base-Backbone interact. energy: -0.394
local terms energy: -172.171349
where:
bonds (distance) C4'-P energy: -36.687
bonds (distance) P-C4' energy: -33.092
flat angles C4'-P-C4' energy: -33.571
flat angles P-C4'-P energy: -21.777
tors. eta vs tors. theta energy: -47.044
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -525.366821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.366821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.672125 (E_RNA)
where:
Base-Base interactions energy: -358.988
where: short stacking energy: -143.262
Base-Backbone interact. energy: -1.492
local terms energy: -165.192075
where:
bonds (distance) C4'-P energy: -32.112
bonds (distance) P-C4' energy: -31.982
flat angles C4'-P-C4' energy: -35.450
flat angles P-C4'-P energy: -26.221
tors. eta vs tors. theta energy: -39.428
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -526.761782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.761782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.507331 (E_RNA)
where:
Base-Base interactions energy: -368.695
where: short stacking energy: -140.337
Base-Backbone interact. energy: -0.877
local terms energy: -157.934896
where:
bonds (distance) C4'-P energy: -33.872
bonds (distance) P-C4' energy: -34.182
flat angles C4'-P-C4' energy: -34.484
flat angles P-C4'-P energy: -17.281
tors. eta vs tors. theta energy: -38.116
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: 5, replica: 8
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -499.583147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.583147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.381315 (E_RNA)
where:
Base-Base interactions energy: -341.728
where: short stacking energy: -132.227
Base-Backbone interact. energy: -0.983
local terms energy: -157.670433
where:
bonds (distance) C4'-P energy: -33.309
bonds (distance) P-C4' energy: -35.985
flat angles C4'-P-C4' energy: -27.390
flat angles P-C4'-P energy: -23.681
tors. eta vs tors. theta energy: -37.306
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: 6, replica: 4
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -485.293827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.293827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.264349 (E_RNA)
where:
Base-Base interactions energy: -350.296
where: short stacking energy: -142.098
Base-Backbone interact. energy: -1.246
local terms energy: -134.723124
where:
bonds (distance) C4'-P energy: -21.624
bonds (distance) P-C4' energy: -21.647
flat angles C4'-P-C4' energy: -33.336
flat angles P-C4'-P energy: -16.242
tors. eta vs tors. theta energy: -41.874
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: 7, replica: 5
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -478.848619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.848619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.573618 (E_RNA)
where:
Base-Base interactions energy: -327.600
where: short stacking energy: -123.826
Base-Backbone interact. energy: -0.263
local terms energy: -151.710275
where:
bonds (distance) C4'-P energy: -29.463
bonds (distance) P-C4' energy: -24.649
flat angles C4'-P-C4' energy: -34.731
flat angles P-C4'-P energy: -27.922
tors. eta vs tors. theta energy: -34.945
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -469.431958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.431958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.784006 (E_RNA)
where:
Base-Base interactions energy: -312.395
where: short stacking energy: -128.596
Base-Backbone interact. energy: -0.298
local terms energy: -158.090668
where:
bonds (distance) C4'-P energy: -30.645
bonds (distance) P-C4' energy: -32.340
flat angles C4'-P-C4' energy: -35.192
flat angles P-C4'-P energy: -18.181
tors. eta vs tors. theta energy: -41.733
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: 9, replica: 2
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -458.395223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.395223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.659175 (E_RNA)
where:
Base-Base interactions energy: -315.895
where: short stacking energy: -130.665
Base-Backbone interact. energy: 0.394
local terms energy: -144.157494
where:
bonds (distance) C4'-P energy: -29.061
bonds (distance) P-C4' energy: -26.227
flat angles C4'-P-C4' energy: -29.714
flat angles P-C4'-P energy: -19.873
tors. eta vs tors. theta energy: -39.284
Dist. restrs. and SS energy: 1.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -457.277190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.277190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.963198 (E_RNA)
where:
Base-Base interactions energy: -321.401
where: short stacking energy: -133.105
Base-Backbone interact. energy: -0.231
local terms energy: -136.331220
where:
bonds (distance) C4'-P energy: -21.566
bonds (distance) P-C4' energy: -34.124
flat angles C4'-P-C4' energy: -24.286
flat angles P-C4'-P energy: -14.913
tors. eta vs tors. theta energy: -41.442
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -554.034698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.034698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.903722 (E_RNA)
where:
Base-Base interactions energy: -379.230
where: short stacking energy: -153.703
Base-Backbone interact. energy: -1.343
local terms energy: -174.330673
where:
bonds (distance) C4'-P energy: -32.716
bonds (distance) P-C4' energy: -32.293
flat angles C4'-P-C4' energy: -34.351
flat angles P-C4'-P energy: -23.626
tors. eta vs tors. theta energy: -51.345
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: 109
Temperature: 0.950000
Total energy: -528.510490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.510490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.353696 (E_RNA)
where:
Base-Base interactions energy: -357.413
where: short stacking energy: -155.717
Base-Backbone interact. energy: -0.314
local terms energy: -171.626195
where:
bonds (distance) C4'-P energy: -36.136
bonds (distance) P-C4' energy: -31.576
flat angles C4'-P-C4' energy: -34.336
flat angles P-C4'-P energy: -28.380
tors. eta vs tors. theta energy: -41.198
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: 3
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -524.145085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.145085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.443354 (E_RNA)
where:
Base-Base interactions energy: -361.464
where: short stacking energy: -134.201
Base-Backbone interact. energy: 3.204
local terms energy: -166.183645
where:
bonds (distance) C4'-P energy: -34.124
bonds (distance) P-C4' energy: -36.311
flat angles C4'-P-C4' energy: -32.932
flat angles P-C4'-P energy: -22.402
tors. eta vs tors. theta energy: -40.416
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -492.967210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.967210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.603835 (E_RNA)
where:
Base-Base interactions energy: -342.313
where: short stacking energy: -135.432
Base-Backbone interact. energy: -0.292
local terms energy: -150.998436
where:
bonds (distance) C4'-P energy: -21.939
bonds (distance) P-C4' energy: -34.771
flat angles C4'-P-C4' energy: -33.497
flat angles P-C4'-P energy: -24.154
tors. eta vs tors. theta energy: -36.638
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: 5, replica: 1
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -488.946217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.946217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.216223 (E_RNA)
where:
Base-Base interactions energy: -341.971
where: short stacking energy: -125.777
Base-Backbone interact. energy: 1.215
local terms energy: -148.459879
where:
bonds (distance) C4'-P energy: -33.176
bonds (distance) P-C4' energy: -30.588
flat angles C4'-P-C4' energy: -33.106
flat angles P-C4'-P energy: -18.650
tors. eta vs tors. theta energy: -32.939
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: 5
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -506.682025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.682025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.898174 (E_RNA)
where:
Base-Base interactions energy: -344.937
where: short stacking energy: -140.458
Base-Backbone interact. energy: -0.060
local terms energy: -161.901017
where:
bonds (distance) C4'-P energy: -25.425
bonds (distance) P-C4' energy: -32.829
flat angles C4'-P-C4' energy: -36.568
flat angles P-C4'-P energy: -22.825
tors. eta vs tors. theta energy: -44.254
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: 7, replica: 4
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -471.092752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.092752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.881168 (E_RNA)
where:
Base-Base interactions energy: -325.988
where: short stacking energy: -131.880
Base-Backbone interact. energy: 1.274
local terms energy: -147.167274
where:
bonds (distance) C4'-P energy: -20.941
bonds (distance) P-C4' energy: -30.975
flat angles C4'-P-C4' energy: -36.782
flat angles P-C4'-P energy: -20.627
tors. eta vs tors. theta energy: -37.842
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: 8, replica: 2
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -469.399638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.399638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.051455 (E_RNA)
where:
Base-Base interactions energy: -314.196
where: short stacking energy: -121.324
Base-Backbone interact. energy: -0.148
local terms energy: -155.706971
where:
bonds (distance) C4'-P energy: -27.718
bonds (distance) P-C4' energy: -24.979
flat angles C4'-P-C4' energy: -35.964
flat angles P-C4'-P energy: -23.717
tors. eta vs tors. theta energy: -43.329
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -455.825385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.825385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.508617 (E_RNA)
where:
Base-Base interactions energy: -325.288
where: short stacking energy: -134.070
Base-Backbone interact. energy: -0.176
local terms energy: -131.045017
where:
bonds (distance) C4'-P energy: -16.913
bonds (distance) P-C4' energy: -25.659
flat angles C4'-P-C4' energy: -34.156
flat angles P-C4'-P energy: -13.437
tors. eta vs tors. theta energy: -40.880
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: 6
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -455.226118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.226118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.811725 (E_RNA)
where:
Base-Base interactions energy: -318.753
where: short stacking energy: -119.038
Base-Backbone interact. energy: -0.251
local terms energy: -136.807045
where:
bonds (distance) C4'-P energy: -25.722
bonds (distance) P-C4' energy: -37.716
flat angles C4'-P-C4' energy: -23.019
flat angles P-C4'-P energy: -11.206
tors. eta vs tors. theta energy: -39.144
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -539.392544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.392544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.723205 (E_RNA)
where:
Base-Base interactions energy: -372.009
where: short stacking energy: -157.409
Base-Backbone interact. energy: -1.153
local terms energy: -166.561338
where:
bonds (distance) C4'-P energy: -30.480
bonds (distance) P-C4' energy: -29.073
flat angles C4'-P-C4' energy: -32.233
flat angles P-C4'-P energy: -28.314
tors. eta vs tors. theta energy: -46.461
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -534.151487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.151487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.702905 (E_RNA)
where:
Base-Base interactions energy: -367.125
where: short stacking energy: -155.341
Base-Backbone interact. energy: -0.387
local terms energy: -167.190467
where:
bonds (distance) C4'-P energy: -26.224
bonds (distance) P-C4' energy: -31.741
flat angles C4'-P-C4' energy: -34.496
flat angles P-C4'-P energy: -26.639
tors. eta vs tors. theta energy: -48.090
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -513.547546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.547546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.354747 (E_RNA)
where:
Base-Base interactions energy: -345.915
where: short stacking energy: -144.743
Base-Backbone interact. energy: -0.337
local terms energy: -168.102817
where:
bonds (distance) C4'-P energy: -32.531
bonds (distance) P-C4' energy: -31.671
flat angles C4'-P-C4' energy: -34.108
flat angles P-C4'-P energy: -27.704
tors. eta vs tors. theta energy: -42.089
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: 4, replica: 3
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -508.188046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.188046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.871193 (E_RNA)
where:
Base-Base interactions energy: -356.575
where: short stacking energy: -162.680
Base-Backbone interact. energy: 0.413
local terms energy: -152.709273
where:
bonds (distance) C4'-P energy: -28.090
bonds (distance) P-C4' energy: -24.521
flat angles C4'-P-C4' energy: -35.111
flat angles P-C4'-P energy: -23.065
tors. eta vs tors. theta energy: -41.922
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -505.235260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.235260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.300859 (E_RNA)
where:
Base-Base interactions energy: -350.274
where: short stacking energy: -135.786
Base-Backbone interact. energy: -0.439
local terms energy: -155.587467
where:
bonds (distance) C4'-P energy: -30.774
bonds (distance) P-C4' energy: -31.701
flat angles C4'-P-C4' energy: -34.715
flat angles P-C4'-P energy: -20.538
tors. eta vs tors. theta energy: -37.860
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: 6, replica: 5
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -481.506246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.506246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.851198 (E_RNA)
where:
Base-Base interactions energy: -337.682
where: short stacking energy: -135.185
Base-Backbone interact. energy: -0.578
local terms energy: -143.591321
where:
bonds (distance) C4'-P energy: -26.211
bonds (distance) P-C4' energy: -27.727
flat angles C4'-P-C4' energy: -30.677
flat angles P-C4'-P energy: -19.587
tors. eta vs tors. theta energy: -39.390
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -470.045917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.045917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.963008 (E_RNA)
where:
Base-Base interactions energy: -312.122
where: short stacking energy: -123.254
Base-Backbone interact. energy: -0.861
local terms energy: -157.979619
where:
bonds (distance) C4'-P energy: -30.834
bonds (distance) P-C4' energy: -27.017
flat angles C4'-P-C4' energy: -34.792
flat angles P-C4'-P energy: -21.399
tors. eta vs tors. theta energy: -43.938
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -465.337200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.337200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.071879 (E_RNA)
where:
Base-Base interactions energy: -310.574
where: short stacking energy: -127.691
Base-Backbone interact. energy: 0.243
local terms energy: -155.740860
where:
bonds (distance) C4'-P energy: -22.902
bonds (distance) P-C4' energy: -38.657
flat angles C4'-P-C4' energy: -33.366
flat angles P-C4'-P energy: -23.030
tors. eta vs tors. theta energy: -37.787
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -448.859501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.859501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.092234 (E_RNA)
where:
Base-Base interactions energy: -311.537
where: short stacking energy: -128.294
Base-Backbone interact. energy: -0.093
local terms energy: -137.461866
where:
bonds (distance) C4'-P energy: -24.743
bonds (distance) P-C4' energy: -21.395
flat angles C4'-P-C4' energy: -35.717
flat angles P-C4'-P energy: -15.578
tors. eta vs tors. theta energy: -40.028
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: 10, replica: 7
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -442.893452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.893452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.779840 (E_RNA)
where:
Base-Base interactions energy: -321.483
where: short stacking energy: -132.550
Base-Backbone interact. energy: 1.785
local terms energy: -124.082680
where:
bonds (distance) C4'-P energy: -21.182
bonds (distance) P-C4' energy: -24.404
flat angles C4'-P-C4' energy: -21.131
flat angles P-C4'-P energy: -15.430
tors. eta vs tors. theta energy: -41.936
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -530.170271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.170271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.962969 (E_RNA)
where:
Base-Base interactions energy: -353.327
where: short stacking energy: -151.845
Base-Backbone interact. energy: -0.218
local terms energy: -177.418735
where:
bonds (distance) C4'-P energy: -29.448
bonds (distance) P-C4' energy: -38.321
flat angles C4'-P-C4' energy: -37.046
flat angles P-C4'-P energy: -28.279
tors. eta vs tors. theta energy: -44.324
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: 2, replica: 8
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -538.665904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.665904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.263628 (E_RNA)
where:
Base-Base interactions energy: -360.647
where: short stacking energy: -158.971
Base-Backbone interact. energy: -0.409
local terms energy: -178.207913
where:
bonds (distance) C4'-P energy: -35.165
bonds (distance) P-C4' energy: -34.396
flat angles C4'-P-C4' energy: -36.703
flat angles P-C4'-P energy: -24.985
tors. eta vs tors. theta energy: -46.959
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: 111
Temperature: 1.000000
Total energy: -525.069899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.069899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.837685 (E_RNA)
where:
Base-Base interactions energy: -363.669
where: short stacking energy: -150.883
Base-Backbone interact. energy: 0.882
local terms energy: -163.050132
where:
bonds (distance) C4'-P energy: -28.613
bonds (distance) P-C4' energy: -31.099
flat angles C4'-P-C4' energy: -34.303
flat angles P-C4'-P energy: -24.521
tors. eta vs tors. theta energy: -44.514
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: 4, replica: 1
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -507.112101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.112101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.308862 (E_RNA)
where:
Base-Base interactions energy: -347.458
where: short stacking energy: -141.365
Base-Backbone interact. energy: -0.693
local terms energy: -159.157150
where:
bonds (distance) C4'-P energy: -33.058
bonds (distance) P-C4' energy: -29.075
flat angles C4'-P-C4' energy: -35.415
flat angles P-C4'-P energy: -20.167
tors. eta vs tors. theta energy: -41.441
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: 5, replica: 3
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -500.330241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.330241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.638270 (E_RNA)
where:
Base-Base interactions energy: -343.738
where: short stacking energy: -147.028
Base-Backbone interact. energy: -0.048
local terms energy: -156.852466
where:
bonds (distance) C4'-P energy: -29.312
bonds (distance) P-C4' energy: -27.104
flat angles C4'-P-C4' energy: -38.556
flat angles P-C4'-P energy: -17.014
tors. eta vs tors. theta energy: -44.867
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -497.350056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.350056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.796612 (E_RNA)
where:
Base-Base interactions energy: -332.035
where: short stacking energy: -131.117
Base-Backbone interact. energy: -0.388
local terms energy: -165.374487
where:
bonds (distance) C4'-P energy: -36.867
bonds (distance) P-C4' energy: -31.570
flat angles C4'-P-C4' energy: -35.268
flat angles P-C4'-P energy: -18.511
tors. eta vs tors. theta energy: -43.158
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: 5
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -467.330880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.330880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.749863 (E_RNA)
where:
Base-Base interactions energy: -323.695
where: short stacking energy: -137.021
Base-Backbone interact. energy: 0.190
local terms energy: -144.244591
where:
bonds (distance) C4'-P energy: -25.194
bonds (distance) P-C4' energy: -25.596
flat angles C4'-P-C4' energy: -30.338
flat angles P-C4'-P energy: -20.678
tors. eta vs tors. theta energy: -42.438
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -463.371932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.371932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.734316 (E_RNA)
where:
Base-Base interactions energy: -322.299
where: short stacking energy: -130.901
Base-Backbone interact. energy: -0.640
local terms energy: -140.795186
where:
bonds (distance) C4'-P energy: -24.594
bonds (distance) P-C4' energy: -32.454
flat angles C4'-P-C4' energy: -33.851
flat angles P-C4'-P energy: -17.403
tors. eta vs tors. theta energy: -32.494
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: 2
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -469.678386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.678386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.509703 (E_RNA)
where:
Base-Base interactions energy: -323.903
where: short stacking energy: -135.725
Base-Backbone interact. energy: -0.120
local terms energy: -146.486207
where:
bonds (distance) C4'-P energy: -28.211
bonds (distance) P-C4' energy: -29.769
flat angles C4'-P-C4' energy: -33.253
flat angles P-C4'-P energy: -14.537
tors. eta vs tors. theta energy: -40.716
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -442.515369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.515369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.524768 (E_RNA)
where:
Base-Base interactions energy: -322.323
where: short stacking energy: -114.678
Base-Backbone interact. energy: 0.242
local terms energy: -121.444029
where:
bonds (distance) C4'-P energy: -27.015
bonds (distance) P-C4' energy: -20.650
flat angles C4'-P-C4' energy: -33.441
flat angles P-C4'-P energy: -9.364
tors. eta vs tors. theta energy: -30.976
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -535.767615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.767615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.570290 (E_RNA)
where:
Base-Base interactions energy: -368.156
where: short stacking energy: -149.045
Base-Backbone interact. energy: -0.098
local terms energy: -168.315561
where:
bonds (distance) C4'-P energy: -33.221
bonds (distance) P-C4' energy: -33.387
flat angles C4'-P-C4' energy: -34.092
flat angles P-C4'-P energy: -22.866
tors. eta vs tors. theta energy: -44.749
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: 8
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -537.160763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.160763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.540746 (E_RNA)
where:
Base-Base interactions energy: -369.408
where: short stacking energy: -158.853
Base-Backbone interact. energy: -0.402
local terms energy: -167.730890
where:
bonds (distance) C4'-P energy: -31.492
bonds (distance) P-C4' energy: -29.083
flat angles C4'-P-C4' energy: -37.622
flat angles P-C4'-P energy: -25.858
tors. eta vs tors. theta energy: -43.676
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -542.653218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.653218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.129004 (E_RNA)
where:
Base-Base interactions energy: -367.940
where: short stacking energy: -153.051
Base-Backbone interact. energy: -0.126
local terms energy: -175.062713
where:
bonds (distance) C4'-P energy: -32.243
bonds (distance) P-C4' energy: -35.545
flat angles C4'-P-C4' energy: -36.466
flat angles P-C4'-P energy: -22.086
tors. eta vs tors. theta energy: -48.722
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: 10
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -527.353910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.353910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.866845 (E_RNA)
where:
Base-Base interactions energy: -366.611
where: short stacking energy: -158.175
Base-Backbone interact. energy: -0.132
local terms energy: -161.124656
where:
bonds (distance) C4'-P energy: -25.239
bonds (distance) P-C4' energy: -33.197
flat angles C4'-P-C4' energy: -38.020
flat angles P-C4'-P energy: -19.307
tors. eta vs tors. theta energy: -45.362
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -499.196956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.196956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.843313 (E_RNA)
where:
Base-Base interactions energy: -350.772
where: short stacking energy: -145.564
Base-Backbone interact. energy: -0.206
local terms energy: -148.865186
where:
bonds (distance) C4'-P energy: -29.744
bonds (distance) P-C4' energy: -30.382
flat angles C4'-P-C4' energy: -32.507
flat angles P-C4'-P energy: -14.329
tors. eta vs tors. theta energy: -41.903
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -481.280947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.280947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.806674 (E_RNA)
where:
Base-Base interactions energy: -337.036
where: short stacking energy: -126.662
Base-Backbone interact. energy: -0.589
local terms energy: -144.181540
where:
bonds (distance) C4'-P energy: -20.241
bonds (distance) P-C4' energy: -36.091
flat angles C4'-P-C4' energy: -35.754
flat angles P-C4'-P energy: -16.300
tors. eta vs tors. theta energy: -35.795
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: 7, replica: 6
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -468.446505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.446505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.393135 (E_RNA)
where:
Base-Base interactions energy: -332.707
where: short stacking energy: -133.760
Base-Backbone interact. energy: -0.484
local terms energy: -136.202381
where:
bonds (distance) C4'-P energy: -21.183
bonds (distance) P-C4' energy: -24.504
flat angles C4'-P-C4' energy: -32.099
flat angles P-C4'-P energy: -20.806
tors. eta vs tors. theta energy: -37.609
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -466.536136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.536136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.937701 (E_RNA)
where:
Base-Base interactions energy: -318.743
where: short stacking energy: -132.265
Base-Backbone interact. energy: -1.000
local terms energy: -147.195290
where:
bonds (distance) C4'-P energy: -28.199
bonds (distance) P-C4' energy: -26.196
flat angles C4'-P-C4' energy: -27.512
flat angles P-C4'-P energy: -26.165
tors. eta vs tors. theta energy: -39.123
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: 112
Temperature: 1.300000
Total energy: -451.331521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.331521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.259794 (E_RNA)
where:
Base-Base interactions energy: -308.606
where: short stacking energy: -126.673
Base-Backbone interact. energy: -0.163
local terms energy: -143.490834
where:
bonds (distance) C4'-P energy: -23.048
bonds (distance) P-C4' energy: -29.828
flat angles C4'-P-C4' energy: -33.555
flat angles P-C4'-P energy: -16.931
tors. eta vs tors. theta energy: -40.128
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: 7
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -436.823850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.823850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.880303 (E_RNA)
where:
Base-Base interactions energy: -305.678
where: short stacking energy: -126.086
Base-Backbone interact. energy: -0.624
local terms energy: -136.577754
where:
bonds (distance) C4'-P energy: -19.236
bonds (distance) P-C4' energy: -29.907
flat angles C4'-P-C4' energy: -32.011
flat angles P-C4'-P energy: -21.663
tors. eta vs tors. theta energy: -33.761
Dist. restrs. and SS energy: 6.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -538.957771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.957771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.306573 (E_RNA)
where:
Base-Base interactions energy: -362.221
where: short stacking energy: -154.690
Base-Backbone interact. energy: 0.105
local terms energy: -177.190332
where:
bonds (distance) C4'-P energy: -30.497
bonds (distance) P-C4' energy: -33.530
flat angles C4'-P-C4' energy: -39.085
flat angles P-C4'-P energy: -26.995
tors. eta vs tors. theta energy: -47.084
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: 1
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -540.111056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.111056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.376425 (E_RNA)
where:
Base-Base interactions energy: -367.517
where: short stacking energy: -153.096
Base-Backbone interact. energy: -0.505
local terms energy: -172.354774
where:
bonds (distance) C4'-P energy: -30.599
bonds (distance) P-C4' energy: -37.656
flat angles C4'-P-C4' energy: -33.173
flat angles P-C4'-P energy: -21.286
tors. eta vs tors. theta energy: -49.641
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -534.441588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.441588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.257484 (E_RNA)
where:
Base-Base interactions energy: -359.783
where: short stacking energy: -137.119
Base-Backbone interact. energy: -1.337
local terms energy: -174.138171
where:
bonds (distance) C4'-P energy: -34.990
bonds (distance) P-C4' energy: -31.456
flat angles C4'-P-C4' energy: -33.624
flat angles P-C4'-P energy: -29.334
tors. eta vs tors. theta energy: -44.734
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -510.696195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.696195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.555988 (E_RNA)
where:
Base-Base interactions energy: -356.873
where: short stacking energy: -147.973
Base-Backbone interact. energy: -0.930
local terms energy: -153.752841
where:
bonds (distance) C4'-P energy: -29.691
bonds (distance) P-C4' energy: -27.900
flat angles C4'-P-C4' energy: -33.591
flat angles P-C4'-P energy: -14.995
tors. eta vs tors. theta energy: -47.577
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: 5, replica: 3
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -512.832389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.832389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.067568 (E_RNA)
where:
Base-Base interactions energy: -346.452
where: short stacking energy: -145.733
Base-Backbone interact. energy: -1.088
local terms energy: -165.526872
where:
bonds (distance) C4'-P energy: -23.733
bonds (distance) P-C4' energy: -37.076
flat angles C4'-P-C4' energy: -32.262
flat angles P-C4'-P energy: -26.400
tors. eta vs tors. theta energy: -46.055
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -492.922388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.922388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.622309 (E_RNA)
where:
Base-Base interactions energy: -341.176
where: short stacking energy: -138.922
Base-Backbone interact. energy: -0.197
local terms energy: -152.249810
where:
bonds (distance) C4'-P energy: -30.886
bonds (distance) P-C4' energy: -28.087
flat angles C4'-P-C4' energy: -34.681
flat angles P-C4'-P energy: -17.005
tors. eta vs tors. theta energy: -41.590
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -477.289980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.289980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.724536 (E_RNA)
where:
Base-Base interactions energy: -317.044
where: short stacking energy: -126.807
Base-Backbone interact. energy: -0.195
local terms energy: -160.486029
where:
bonds (distance) C4'-P energy: -29.294
bonds (distance) P-C4' energy: -31.961
flat angles C4'-P-C4' energy: -34.431
flat angles P-C4'-P energy: -24.270
tors. eta vs tors. theta energy: -40.529
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -473.077695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.077695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.533101 (E_RNA)
where:
Base-Base interactions energy: -334.209
where: short stacking energy: -134.587
Base-Backbone interact. energy: 1.686
local terms energy: -141.010469
where:
bonds (distance) C4'-P energy: -26.031
bonds (distance) P-C4' energy: -20.003
flat angles C4'-P-C4' energy: -34.655
flat angles P-C4'-P energy: -19.655
tors. eta vs tors. theta energy: -40.666
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: 5
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -442.218273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.218273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.655595 (E_RNA)
where:
Base-Base interactions energy: -304.059
where: short stacking energy: -118.826
Base-Backbone interact. energy: -0.828
local terms energy: -137.768088
where:
bonds (distance) C4'-P energy: -23.976
bonds (distance) P-C4' energy: -28.303
flat angles C4'-P-C4' energy: -32.595
flat angles P-C4'-P energy: -18.148
tors. eta vs tors. theta energy: -34.747
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -444.442940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.442940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.516642 (E_RNA)
where:
Base-Base interactions energy: -299.020
where: short stacking energy: -128.675
Base-Backbone interact. energy: -1.147
local terms energy: -145.349046
where:
bonds (distance) C4'-P energy: -25.259
bonds (distance) P-C4' energy: -37.736
flat angles C4'-P-C4' energy: -29.772
flat angles P-C4'-P energy: -17.442
tors. eta vs tors. theta energy: -35.141
Dist. restrs. and SS energy: 1.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -563.618200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.618200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.907140 (E_RNA)
where:
Base-Base interactions energy: -395.158
where: short stacking energy: -176.547
Base-Backbone interact. energy: 0.493
local terms energy: -169.241935
where:
bonds (distance) C4'-P energy: -29.204
bonds (distance) P-C4' energy: -31.329
flat angles C4'-P-C4' energy: -35.691
flat angles P-C4'-P energy: -24.700
tors. eta vs tors. theta energy: -48.317
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -555.584692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.584692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.156120 (E_RNA)
where:
Base-Base interactions energy: -379.288
where: short stacking energy: -164.770
Base-Backbone interact. energy: -0.916
local terms energy: -175.952314
where:
bonds (distance) C4'-P energy: -33.503
bonds (distance) P-C4' energy: -33.546
flat angles C4'-P-C4' energy: -38.472
flat angles P-C4'-P energy: -20.763
tors. eta vs tors. theta energy: -49.668
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: 10
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -530.881172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.881172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.389055 (E_RNA)
where:
Base-Base interactions energy: -371.477
where: short stacking energy: -156.946
Base-Backbone interact. energy: 3.618
local terms energy: -163.530153
where:
bonds (distance) C4'-P energy: -33.449
bonds (distance) P-C4' energy: -32.271
flat angles C4'-P-C4' energy: -33.514
flat angles P-C4'-P energy: -20.984
tors. eta vs tors. theta energy: -43.311
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -522.261326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.261326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.503592 (E_RNA)
where:
Base-Base interactions energy: -357.507
where: short stacking energy: -143.190
Base-Backbone interact. energy: -0.050
local terms energy: -165.947294
where:
bonds (distance) C4'-P energy: -30.528
bonds (distance) P-C4' energy: -32.012
flat angles C4'-P-C4' energy: -38.176
flat angles P-C4'-P energy: -19.742
tors. eta vs tors. theta energy: -45.489
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -504.650745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.650745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.100291 (E_RNA)
where:
Base-Base interactions energy: -358.924
where: short stacking energy: -145.191
Base-Backbone interact. energy: 0.034
local terms energy: -146.209780
where:
bonds (distance) C4'-P energy: -21.292
bonds (distance) P-C4' energy: -32.821
flat angles C4'-P-C4' energy: -31.776
flat angles P-C4'-P energy: -20.546
tors. eta vs tors. theta energy: -39.776
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: 3
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -495.780232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.780232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.767616 (E_RNA)
where:
Base-Base interactions energy: -349.342
where: short stacking energy: -148.863
Base-Backbone interact. energy: 1.206
local terms energy: -148.631924
where:
bonds (distance) C4'-P energy: -27.476
bonds (distance) P-C4' energy: -24.751
flat angles C4'-P-C4' energy: -32.893
flat angles P-C4'-P energy: -24.025
tors. eta vs tors. theta energy: -39.486
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: 7, replica: 4
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -456.168964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.168964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.339652 (E_RNA)
where:
Base-Base interactions energy: -305.883
where: short stacking energy: -117.843
Base-Backbone interact. energy: -0.104
local terms energy: -150.352209
where:
bonds (distance) C4'-P energy: -27.501
bonds (distance) P-C4' energy: -31.871
flat angles C4'-P-C4' energy: -30.182
flat angles P-C4'-P energy: -25.443
tors. eta vs tors. theta energy: -35.355
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: 8, replica: 2
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -462.657148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.657148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.044271 (E_RNA)
where:
Base-Base interactions energy: -325.945
where: short stacking energy: -129.274
Base-Backbone interact. energy: -0.560
local terms energy: -136.539305
where:
bonds (distance) C4'-P energy: -21.709
bonds (distance) P-C4' energy: -23.909
flat angles C4'-P-C4' energy: -32.337
flat angles P-C4'-P energy: -16.876
tors. eta vs tors. theta energy: -41.708
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: 9, replica: 7
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -448.620891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.620891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.978833 (E_RNA)
where:
Base-Base interactions energy: -305.585
where: short stacking energy: -115.506
Base-Backbone interact. energy: -0.250
local terms energy: -143.144709
where:
bonds (distance) C4'-P energy: -28.211
bonds (distance) P-C4' energy: -28.383
flat angles C4'-P-C4' energy: -26.276
flat angles P-C4'-P energy: -21.674
tors. eta vs tors. theta energy: -38.601
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -445.398130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.398130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.389311 (E_RNA)
where:
Base-Base interactions energy: -300.204
where: short stacking energy: -118.119
Base-Backbone interact. energy: -0.222
local terms energy: -145.963313
where:
bonds (distance) C4'-P energy: -32.117
bonds (distance) P-C4' energy: -25.186
flat angles C4'-P-C4' energy: -31.046
flat angles P-C4'-P energy: -24.856
tors. eta vs tors. theta energy: -32.758
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -563.619269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.619269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.143554 (E_RNA)
where:
Base-Base interactions energy: -384.295
where: short stacking energy: -163.942
Base-Backbone interact. energy: -0.359
local terms energy: -179.489791
where:
bonds (distance) C4'-P energy: -38.233
bonds (distance) P-C4' energy: -31.981
flat angles C4'-P-C4' energy: -37.491
flat angles P-C4'-P energy: -20.525
tors. eta vs tors. theta energy: -51.259
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -536.728068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.728068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.117087 (E_RNA)
where:
Base-Base interactions energy: -370.974
where: short stacking energy: -157.464
Base-Backbone interact. energy: -0.456
local terms energy: -165.687224
where:
bonds (distance) C4'-P energy: -36.366
bonds (distance) P-C4' energy: -29.740
flat angles C4'-P-C4' energy: -32.531
flat angles P-C4'-P energy: -18.659
tors. eta vs tors. theta energy: -48.392
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: 115
Temperature: 1.000000
Total energy: -536.522822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.522822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.169798 (E_RNA)
where:
Base-Base interactions energy: -363.738
where: short stacking energy: -156.677
Base-Backbone interact. energy: -0.289
local terms energy: -173.142962
where:
bonds (distance) C4'-P energy: -28.654
bonds (distance) P-C4' energy: -34.489
flat angles C4'-P-C4' energy: -39.747
flat angles P-C4'-P energy: -18.760
tors. eta vs tors. theta energy: -51.492
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: 6
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -502.651866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.651866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.433998 (E_RNA)
where:
Base-Base interactions energy: -342.358
where: short stacking energy: -141.665
Base-Backbone interact. energy: -0.847
local terms energy: -160.228784
where:
bonds (distance) C4'-P energy: -29.433
bonds (distance) P-C4' energy: -29.201
flat angles C4'-P-C4' energy: -38.513
flat angles P-C4'-P energy: -20.032
tors. eta vs tors. theta energy: -43.051
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -477.166387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.166387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.743602 (E_RNA)
where:
Base-Base interactions energy: -331.184
where: short stacking energy: -124.381
Base-Backbone interact. energy: -0.169
local terms energy: -146.390814
where:
bonds (distance) C4'-P energy: -28.842
bonds (distance) P-C4' energy: -31.828
flat angles C4'-P-C4' energy: -32.333
flat angles P-C4'-P energy: -15.792
tors. eta vs tors. theta energy: -37.595
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -480.345347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.345347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.611794 (E_RNA)
where:
Base-Base interactions energy: -336.605
where: short stacking energy: -131.510
Base-Backbone interact. energy: -0.409
local terms energy: -143.598153
where:
bonds (distance) C4'-P energy: -35.937
bonds (distance) P-C4' energy: -29.490
flat angles C4'-P-C4' energy: -27.580
flat angles P-C4'-P energy: -13.250
tors. eta vs tors. theta energy: -37.342
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: 3
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -483.884505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.884505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.435122 (E_RNA)
where:
Base-Base interactions energy: -335.810
where: short stacking energy: -130.679
Base-Backbone interact. energy: -0.151
local terms energy: -148.473887
where:
bonds (distance) C4'-P energy: -26.529
bonds (distance) P-C4' energy: -25.031
flat angles C4'-P-C4' energy: -32.576
flat angles P-C4'-P energy: -19.281
tors. eta vs tors. theta energy: -45.058
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -473.656780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.656780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.628023 (E_RNA)
where:
Base-Base interactions energy: -325.507
where: short stacking energy: -125.787
Base-Backbone interact. energy: -0.255
local terms energy: -148.865558
where:
bonds (distance) C4'-P energy: -25.690
bonds (distance) P-C4' energy: -33.367
flat angles C4'-P-C4' energy: -33.510
flat angles P-C4'-P energy: -17.226
tors. eta vs tors. theta energy: -39.073
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -438.552420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.552420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.029915 (E_RNA)
where:
Base-Base interactions energy: -288.240
where: short stacking energy: -105.807
Base-Backbone interact. energy: -0.763
local terms energy: -151.026879
where:
bonds (distance) C4'-P energy: -26.649
bonds (distance) P-C4' energy: -34.778
flat angles C4'-P-C4' energy: -28.969
flat angles P-C4'-P energy: -27.272
tors. eta vs tors. theta energy: -33.359
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: 10, replica: 5
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -430.539134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.539134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.403821 (E_RNA)
where:
Base-Base interactions energy: -292.781
where: short stacking energy: -122.943
Base-Backbone interact. energy: 1.426
local terms energy: -140.048256
where:
bonds (distance) C4'-P energy: -27.976
bonds (distance) P-C4' energy: -23.961
flat angles C4'-P-C4' energy: -29.566
flat angles P-C4'-P energy: -24.177
tors. eta vs tors. theta energy: -34.368
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -557.878848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.878848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.243551 (E_RNA)
where:
Base-Base interactions energy: -384.720
where: short stacking energy: -161.576
Base-Backbone interact. energy: 0.974
local terms energy: -174.497389
where:
bonds (distance) C4'-P energy: -34.782
bonds (distance) P-C4' energy: -33.685
flat angles C4'-P-C4' energy: -33.064
flat angles P-C4'-P energy: -23.801
tors. eta vs tors. theta energy: -49.165
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: 9
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -528.353413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.353413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.983678 (E_RNA)
where:
Base-Base interactions energy: -362.534
where: short stacking energy: -150.016
Base-Backbone interact. energy: -0.449
local terms energy: -166.000089
where:
bonds (distance) C4'-P energy: -35.129
bonds (distance) P-C4' energy: -30.343
flat angles C4'-P-C4' energy: -38.160
flat angles P-C4'-P energy: -19.054
tors. eta vs tors. theta energy: -43.314
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: 6
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -521.450433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.450433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.792375 (E_RNA)
where:
Base-Base interactions energy: -354.179
where: short stacking energy: -141.825
Base-Backbone interact. energy: -1.035
local terms energy: -166.578328
where:
bonds (distance) C4'-P energy: -29.907
bonds (distance) P-C4' energy: -34.170
flat angles C4'-P-C4' energy: -38.341
flat angles P-C4'-P energy: -20.495
tors. eta vs tors. theta energy: -43.665
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: 10
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -511.244478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.244478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.598601 (E_RNA)
where:
Base-Base interactions energy: -345.052
where: short stacking energy: -147.059
Base-Backbone interact. energy: -0.859
local terms energy: -165.687387
where:
bonds (distance) C4'-P energy: -27.617
bonds (distance) P-C4' energy: -34.702
flat angles C4'-P-C4' energy: -37.461
flat angles P-C4'-P energy: -22.225
tors. eta vs tors. theta energy: -43.682
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -497.010593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.010593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.667466 (E_RNA)
where:
Base-Base interactions energy: -352.539
where: short stacking energy: -143.677
Base-Backbone interact. energy: 0.497
local terms energy: -145.625904
where:
bonds (distance) C4'-P energy: -29.649
bonds (distance) P-C4' energy: -32.245
flat angles C4'-P-C4' energy: -23.537
flat angles P-C4'-P energy: -22.103
tors. eta vs tors. theta energy: -38.091
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: 8
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -479.577651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.577651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.942675 (E_RNA)
where:
Base-Base interactions energy: -327.756
where: short stacking energy: -129.647
Base-Backbone interact. energy: -0.926
local terms energy: -151.261475
where:
bonds (distance) C4'-P energy: -29.147
bonds (distance) P-C4' energy: -29.048
flat angles C4'-P-C4' energy: -32.693
flat angles P-C4'-P energy: -19.846
tors. eta vs tors. theta energy: -40.528
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: 3
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -462.579634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.579634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.250739 (E_RNA)
where:
Base-Base interactions energy: -321.820
where: short stacking energy: -118.790
Base-Backbone interact. energy: -0.086
local terms energy: -141.345371
where:
bonds (distance) C4'-P energy: -26.685
bonds (distance) P-C4' energy: -28.438
flat angles C4'-P-C4' energy: -22.745
flat angles P-C4'-P energy: -23.861
tors. eta vs tors. theta energy: -39.617
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: 2
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -465.638927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.638927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.939949 (E_RNA)
where:
Base-Base interactions energy: -334.849
where: short stacking energy: -137.543
Base-Backbone interact. energy: -0.294
local terms energy: -130.796457
where:
bonds (distance) C4'-P energy: -17.671
bonds (distance) P-C4' energy: -27.900
flat angles C4'-P-C4' energy: -27.389
flat angles P-C4'-P energy: -20.684
tors. eta vs tors. theta energy: -37.152
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -454.187327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.187327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.729247 (E_RNA)
where:
Base-Base interactions energy: -312.686
where: short stacking energy: -130.250
Base-Backbone interact. energy: -0.259
local terms energy: -141.784226
where:
bonds (distance) C4'-P energy: -23.762
bonds (distance) P-C4' energy: -28.193
flat angles C4'-P-C4' energy: -29.493
flat angles P-C4'-P energy: -19.595
tors. eta vs tors. theta energy: -40.741
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -461.207922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.207922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.815595 (E_RNA)
where:
Base-Base interactions energy: -302.375
where: short stacking energy: -121.720
Base-Backbone interact. energy: -0.006
local terms energy: -159.434247
where:
bonds (distance) C4'-P energy: -32.086
bonds (distance) P-C4' energy: -27.331
flat angles C4'-P-C4' energy: -32.984
flat angles P-C4'-P energy: -22.950
tors. eta vs tors. theta energy: -44.082
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: 1, replica: 1
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -551.718198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.718198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.342276 (E_RNA)
where:
Base-Base interactions energy: -379.963
where: short stacking energy: -168.373
Base-Backbone interact. energy: -0.215
local terms energy: -172.164782
where:
bonds (distance) C4'-P energy: -31.410
bonds (distance) P-C4' energy: -36.338
flat angles C4'-P-C4' energy: -31.165
flat angles P-C4'-P energy: -24.445
tors. eta vs tors. theta energy: -48.806
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -538.400363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.400363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.570534 (E_RNA)
where:
Base-Base interactions energy: -361.250
where: short stacking energy: -150.646
Base-Backbone interact. energy: 0.094
local terms energy: -178.414462
where:
bonds (distance) C4'-P energy: -31.641
bonds (distance) P-C4' energy: -38.709
flat angles C4'-P-C4' energy: -41.058
flat angles P-C4'-P energy: -22.250
tors. eta vs tors. theta energy: -44.756
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -527.919646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.919646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.777562 (E_RNA)
where:
Base-Base interactions energy: -356.101
where: short stacking energy: -159.583
Base-Backbone interact. energy: -0.359
local terms energy: -172.317621
where:
bonds (distance) C4'-P energy: -28.004
bonds (distance) P-C4' energy: -29.488
flat angles C4'-P-C4' energy: -38.309
flat angles P-C4'-P energy: -27.299
tors. eta vs tors. theta energy: -49.217
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -514.453226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.453226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.351258 (E_RNA)
where:
Base-Base interactions energy: -354.386
where: short stacking energy: -152.707
Base-Backbone interact. energy: -0.797
local terms energy: -160.168733
where:
bonds (distance) C4'-P energy: -35.759
bonds (distance) P-C4' energy: -27.008
flat angles C4'-P-C4' energy: -34.679
flat angles P-C4'-P energy: -19.603
tors. eta vs tors. theta energy: -43.120
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -489.232211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.232211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.012536 (E_RNA)
where:
Base-Base interactions energy: -333.623
where: short stacking energy: -140.134
Base-Backbone interact. energy: -0.027
local terms energy: -156.362413
where:
bonds (distance) C4'-P energy: -30.033
bonds (distance) P-C4' energy: -31.686
flat angles C4'-P-C4' energy: -34.179
flat angles P-C4'-P energy: -20.647
tors. eta vs tors. theta energy: -39.819
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -490.644108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.644108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.047889 (E_RNA)
where:
Base-Base interactions energy: -328.674
where: short stacking energy: -143.823
Base-Backbone interact. energy: -0.340
local terms energy: -162.033273
where:
bonds (distance) C4'-P energy: -36.967
bonds (distance) P-C4' energy: -32.354
flat angles C4'-P-C4' energy: -28.788
flat angles P-C4'-P energy: -21.806
tors. eta vs tors. theta energy: -42.117
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -479.318887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.318887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.257077 (E_RNA)
where:
Base-Base interactions energy: -328.997
where: short stacking energy: -138.400
Base-Backbone interact. energy: -0.397
local terms energy: -150.863303
where:
bonds (distance) C4'-P energy: -29.451
bonds (distance) P-C4' energy: -29.468
flat angles C4'-P-C4' energy: -34.131
flat angles P-C4'-P energy: -14.963
tors. eta vs tors. theta energy: -42.851
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: 7
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -472.058326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.058326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.157405 (E_RNA)
where:
Base-Base interactions energy: -323.676
where: short stacking energy: -129.082
Base-Backbone interact. energy: -0.270
local terms energy: -149.211483
where:
bonds (distance) C4'-P energy: -26.513
bonds (distance) P-C4' energy: -33.486
flat angles C4'-P-C4' energy: -31.389
flat angles P-C4'-P energy: -15.816
tors. eta vs tors. theta energy: -42.006
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -435.073532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.073532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.513607 (E_RNA)
where:
Base-Base interactions energy: -300.584
where: short stacking energy: -108.457
Base-Backbone interact. energy: -0.226
local terms energy: -134.704025
where:
bonds (distance) C4'-P energy: -25.689
bonds (distance) P-C4' energy: -30.846
flat angles C4'-P-C4' energy: -34.970
flat angles P-C4'-P energy: -14.154
tors. eta vs tors. theta energy: -29.046
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -431.495833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.495833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.519345 (E_RNA)
where:
Base-Base interactions energy: -303.570
where: short stacking energy: -129.502
Base-Backbone interact. energy: 0.869
local terms energy: -129.818172
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -22.211
flat angles C4'-P-C4' energy: -30.341
flat angles P-C4'-P energy: -6.597
tors. eta vs tors. theta energy: -40.550
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -554.647929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.647929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.240339 (E_RNA)
where:
Base-Base interactions energy: -376.389
where: short stacking energy: -158.879
Base-Backbone interact. energy: -0.487
local terms energy: -178.363828
where:
bonds (distance) C4'-P energy: -37.938
bonds (distance) P-C4' energy: -30.198
flat angles C4'-P-C4' energy: -35.207
flat angles P-C4'-P energy: -24.922
tors. eta vs tors. theta energy: -50.100
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: 2, replica: 6
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -528.971229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.971229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.472270 (E_RNA)
where:
Base-Base interactions energy: -368.315
where: short stacking energy: -144.481
Base-Backbone interact. energy: -1.265
local terms energy: -159.892781
where:
bonds (distance) C4'-P energy: -32.083
bonds (distance) P-C4' energy: -24.087
flat angles C4'-P-C4' energy: -37.394
flat angles P-C4'-P energy: -24.634
tors. eta vs tors. theta energy: -41.695
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -520.461529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.461529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.455368 (E_RNA)
where:
Base-Base interactions energy: -358.145
where: short stacking energy: -155.929
Base-Backbone interact. energy: -0.149
local terms energy: -163.160881
where:
bonds (distance) C4'-P energy: -23.219
bonds (distance) P-C4' energy: -32.685
flat angles C4'-P-C4' energy: -34.778
flat angles P-C4'-P energy: -25.380
tors. eta vs tors. theta energy: -47.099
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -514.775124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.775124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.115698 (E_RNA)
where:
Base-Base interactions energy: -355.585
where: short stacking energy: -144.765
Base-Backbone interact. energy: -0.061
local terms energy: -159.469937
where:
bonds (distance) C4'-P energy: -28.090
bonds (distance) P-C4' energy: -29.560
flat angles C4'-P-C4' energy: -33.818
flat angles P-C4'-P energy: -26.455
tors. eta vs tors. theta energy: -41.547
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -479.703795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.703795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.996833 (E_RNA)
where:
Base-Base interactions energy: -328.211
where: short stacking energy: -127.530
Base-Backbone interact. energy: -0.522
local terms energy: -151.263785
where:
bonds (distance) C4'-P energy: -36.638
bonds (distance) P-C4' energy: -31.524
flat angles C4'-P-C4' energy: -32.779
flat angles P-C4'-P energy: -15.979
tors. eta vs tors. theta energy: -34.343
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -470.595825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.595825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.420939 (E_RNA)
where:
Base-Base interactions energy: -321.383
where: short stacking energy: -136.056
Base-Backbone interact. energy: -0.858
local terms energy: -149.179550
where:
bonds (distance) C4'-P energy: -31.764
bonds (distance) P-C4' energy: -20.058
flat angles C4'-P-C4' energy: -36.748
flat angles P-C4'-P energy: -24.042
tors. eta vs tors. theta energy: -36.566
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -487.055234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.055234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.994795 (E_RNA)
where:
Base-Base interactions energy: -326.842
where: short stacking energy: -139.707
Base-Backbone interact. energy: 0.112
local terms energy: -161.265581
where:
bonds (distance) C4'-P energy: -30.514
bonds (distance) P-C4' energy: -35.126
flat angles C4'-P-C4' energy: -34.536
flat angles P-C4'-P energy: -19.120
tors. eta vs tors. theta energy: -41.970
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -465.187903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.187903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.534438 (E_RNA)
where:
Base-Base interactions energy: -327.872
where: short stacking energy: -127.784
Base-Backbone interact. energy: -0.380
local terms energy: -137.282201
where:
bonds (distance) C4'-P energy: -26.723
bonds (distance) P-C4' energy: -21.367
flat angles C4'-P-C4' energy: -30.293
flat angles P-C4'-P energy: -22.291
tors. eta vs tors. theta energy: -36.609
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: 5
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -447.566174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.566174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.777390 (E_RNA)
where:
Base-Base interactions energy: -313.725
where: short stacking energy: -107.711
Base-Backbone interact. energy: -0.182
local terms energy: -133.870564
where:
bonds (distance) C4'-P energy: -29.269
bonds (distance) P-C4' energy: -25.357
flat angles C4'-P-C4' energy: -26.613
flat angles P-C4'-P energy: -19.050
tors. eta vs tors. theta energy: -33.581
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: 2
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -438.923707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.923707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.310659 (E_RNA)
where:
Base-Base interactions energy: -310.956
where: short stacking energy: -125.619
Base-Backbone interact. energy: 0.189
local terms energy: -128.543231
where:
bonds (distance) C4'-P energy: -23.645
bonds (distance) P-C4' energy: -20.529
flat angles C4'-P-C4' energy: -33.461
flat angles P-C4'-P energy: -16.507
tors. eta vs tors. theta energy: -34.402
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: 1, replica: 1
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -553.519196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.519196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.396518 (E_RNA)
where:
Base-Base interactions energy: -382.152
where: short stacking energy: -165.976
Base-Backbone interact. energy: -0.906
local terms energy: -171.338811
where:
bonds (distance) C4'-P energy: -32.425
bonds (distance) P-C4' energy: -32.563
flat angles C4'-P-C4' energy: -37.516
flat angles P-C4'-P energy: -19.314
tors. eta vs tors. theta energy: -49.520
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: 2, replica: 6
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -533.878927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.878927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.544787 (E_RNA)
where:
Base-Base interactions energy: -365.615
where: short stacking energy: -147.810
Base-Backbone interact. energy: -0.511
local terms energy: -168.418010
where:
bonds (distance) C4'-P energy: -27.152
bonds (distance) P-C4' energy: -37.518
flat angles C4'-P-C4' energy: -37.632
flat angles P-C4'-P energy: -24.058
tors. eta vs tors. theta energy: -42.058
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -530.364449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.364449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.202508 (E_RNA)
where:
Base-Base interactions energy: -351.436
where: short stacking energy: -154.692
Base-Backbone interact. energy: -0.451
local terms energy: -179.315594
where:
bonds (distance) C4'-P energy: -35.719
bonds (distance) P-C4' energy: -33.736
flat angles C4'-P-C4' energy: -34.803
flat angles P-C4'-P energy: -29.874
tors. eta vs tors. theta energy: -45.184
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: 4, replica: 9
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -511.636925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.636925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.143172 (E_RNA)
where:
Base-Base interactions energy: -349.024
where: short stacking energy: -142.634
Base-Backbone interact. energy: 1.100
local terms energy: -164.219328
where:
bonds (distance) C4'-P energy: -33.497
bonds (distance) P-C4' energy: -28.111
flat angles C4'-P-C4' energy: -39.456
flat angles P-C4'-P energy: -19.152
tors. eta vs tors. theta energy: -44.004
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -490.285420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.285420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.076051 (E_RNA)
where:
Base-Base interactions energy: -334.089
where: short stacking energy: -142.881
Base-Backbone interact. energy: -0.300
local terms energy: -156.687235
where:
bonds (distance) C4'-P energy: -31.471
bonds (distance) P-C4' energy: -31.855
flat angles C4'-P-C4' energy: -32.101
flat angles P-C4'-P energy: -20.919
tors. eta vs tors. theta energy: -40.342
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -476.399135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.399135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.227034 (E_RNA)
where:
Base-Base interactions energy: -325.757
where: short stacking energy: -140.228
Base-Backbone interact. energy: 0.140
local terms energy: -151.609792
where:
bonds (distance) C4'-P energy: -28.685
bonds (distance) P-C4' energy: -34.198
flat angles C4'-P-C4' energy: -33.819
flat angles P-C4'-P energy: -16.030
tors. eta vs tors. theta energy: -38.879
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -470.519171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.519171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.193369 (E_RNA)
where:
Base-Base interactions energy: -326.217
where: short stacking energy: -125.803
Base-Backbone interact. energy: -0.758
local terms energy: -144.218318
where:
bonds (distance) C4'-P energy: -17.883
bonds (distance) P-C4' energy: -28.383
flat angles C4'-P-C4' energy: -36.995
flat angles P-C4'-P energy: -20.926
tors. eta vs tors. theta energy: -40.030
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: 3
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -446.246589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.246589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.301830 (E_RNA)
where:
Base-Base interactions energy: -310.128
where: short stacking energy: -115.368
Base-Backbone interact. energy: -0.131
local terms energy: -136.043187
where:
bonds (distance) C4'-P energy: -25.397
bonds (distance) P-C4' energy: -27.740
flat angles C4'-P-C4' energy: -28.005
flat angles P-C4'-P energy: -22.755
tors. eta vs tors. theta energy: -32.147
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -448.884420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.884420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.183789 (E_RNA)
where:
Base-Base interactions energy: -304.315
where: short stacking energy: -118.888
Base-Backbone interact. energy: 1.538
local terms energy: -147.407109
where:
bonds (distance) C4'-P energy: -20.759
bonds (distance) P-C4' energy: -33.370
flat angles C4'-P-C4' energy: -30.379
flat angles P-C4'-P energy: -25.448
tors. eta vs tors. theta energy: -37.450
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: 10, replica: 2
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -443.713168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.713168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.118374 (E_RNA)
where:
Base-Base interactions energy: -313.747
where: short stacking energy: -119.484
Base-Backbone interact. energy: 0.633
local terms energy: -131.004239
where:
bonds (distance) C4'-P energy: -25.181
bonds (distance) P-C4' energy: -31.155
flat angles C4'-P-C4' energy: -25.685
flat angles P-C4'-P energy: -18.325
tors. eta vs tors. theta energy: -30.658
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: 1, replica: 1
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -555.715542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.715542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.951246 (E_RNA)
where:
Base-Base interactions energy: -383.599
where: short stacking energy: -171.517
Base-Backbone interact. energy: 0.046
local terms energy: -173.398757
where:
bonds (distance) C4'-P energy: -28.434
bonds (distance) P-C4' energy: -35.319
flat angles C4'-P-C4' energy: -32.019
flat angles P-C4'-P energy: -27.195
tors. eta vs tors. theta energy: -50.433
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -526.022541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.022541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.214140 (E_RNA)
where:
Base-Base interactions energy: -365.181
where: short stacking energy: -157.443
Base-Backbone interact. energy: 0.664
local terms energy: -161.696941
where:
bonds (distance) C4'-P energy: -33.767
bonds (distance) P-C4' energy: -26.685
flat angles C4'-P-C4' energy: -34.720
flat angles P-C4'-P energy: -21.656
tors. eta vs tors. theta energy: -44.868
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: 120
Temperature: 1.000000
Total energy: -526.530621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.530621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.292067 (E_RNA)
where:
Base-Base interactions energy: -356.275
where: short stacking energy: -163.622
Base-Backbone interact. energy: -1.331
local terms energy: -169.685935
where:
bonds (distance) C4'-P energy: -32.290
bonds (distance) P-C4' energy: -35.696
flat angles C4'-P-C4' energy: -33.356
flat angles P-C4'-P energy: -20.622
tors. eta vs tors. theta energy: -47.723
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -508.318100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.318100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.141202 (E_RNA)
where:
Base-Base interactions energy: -335.480
where: short stacking energy: -135.881
Base-Backbone interact. energy: -0.278
local terms energy: -173.383091
where:
bonds (distance) C4'-P energy: -39.743
bonds (distance) P-C4' energy: -26.822
flat angles C4'-P-C4' energy: -38.613
flat angles P-C4'-P energy: -24.831
tors. eta vs tors. theta energy: -43.373
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -511.145235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.145235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.611456 (E_RNA)
where:
Base-Base interactions energy: -341.526
where: short stacking energy: -153.587
Base-Backbone interact. energy: -0.024
local terms energy: -170.061239
where:
bonds (distance) C4'-P energy: -34.124
bonds (distance) P-C4' energy: -31.362
flat angles C4'-P-C4' energy: -35.053
flat angles P-C4'-P energy: -22.812
tors. eta vs tors. theta energy: -46.711
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: 7
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -484.809493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.809493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.245131 (E_RNA)
where:
Base-Base interactions energy: -326.873
where: short stacking energy: -127.740
Base-Backbone interact. energy: -0.408
local terms energy: -157.964953
where:
bonds (distance) C4'-P energy: -32.012
bonds (distance) P-C4' energy: -29.134
flat angles C4'-P-C4' energy: -37.436
flat angles P-C4'-P energy: -18.636
tors. eta vs tors. theta energy: -40.746
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -478.363207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.363207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.455701 (E_RNA)
where:
Base-Base interactions energy: -329.158
where: short stacking energy: -140.008
Base-Backbone interact. energy: -0.333
local terms energy: -148.964773
where:
bonds (distance) C4'-P energy: -25.867
bonds (distance) P-C4' energy: -34.097
flat angles C4'-P-C4' energy: -23.086
flat angles P-C4'-P energy: -23.296
tors. eta vs tors. theta energy: -42.619
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: 8, replica: 3
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -454.189048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.189048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.327723 (E_RNA)
where:
Base-Base interactions energy: -311.670
where: short stacking energy: -131.611
Base-Backbone interact. energy: 0.506
local terms energy: -144.163351
where:
bonds (distance) C4'-P energy: -27.455
bonds (distance) P-C4' energy: -24.466
flat angles C4'-P-C4' energy: -37.921
flat angles P-C4'-P energy: -20.268
tors. eta vs tors. theta energy: -34.053
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -452.063017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.063017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.947933 (E_RNA)
where:
Base-Base interactions energy: -309.679
where: short stacking energy: -125.991
Base-Backbone interact. energy: -0.171
local terms energy: -146.098605
where:
bonds (distance) C4'-P energy: -24.843
bonds (distance) P-C4' energy: -28.352
flat angles C4'-P-C4' energy: -31.942
flat angles P-C4'-P energy: -23.498
tors. eta vs tors. theta energy: -37.464
Dist. restrs. and SS energy: 3.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -447.533393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.533393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.687373 (E_RNA)
where:
Base-Base interactions energy: -310.331
where: short stacking energy: -122.154
Base-Backbone interact. energy: 0.092
local terms energy: -139.447527
where:
bonds (distance) C4'-P energy: -25.413
bonds (distance) P-C4' energy: -30.775
flat angles C4'-P-C4' energy: -21.599
flat angles P-C4'-P energy: -22.814
tors. eta vs tors. theta energy: -38.847
Dist. restrs. and SS energy: 2.154 (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: 121
Temperature: 0.900000
Total energy: -562.718287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.718287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.132269 (E_RNA)
where:
Base-Base interactions energy: -392.978
where: short stacking energy: -159.129
Base-Backbone interact. energy: 0.043
local terms energy: -170.197594
where:
bonds (distance) C4'-P energy: -32.393
bonds (distance) P-C4' energy: -26.849
flat angles C4'-P-C4' energy: -38.867
flat angles P-C4'-P energy: -23.631
tors. eta vs tors. theta energy: -48.457
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -536.277662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.277662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.068728 (E_RNA)
where:
Base-Base interactions energy: -365.460
where: short stacking energy: -158.883
Base-Backbone interact. energy: -0.140
local terms energy: -171.468268
where:
bonds (distance) C4'-P energy: -34.711
bonds (distance) P-C4' energy: -34.574
flat angles C4'-P-C4' energy: -30.080
flat angles P-C4'-P energy: -22.991
tors. eta vs tors. theta energy: -49.112
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -517.772224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.772224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.417201 (E_RNA)
where:
Base-Base interactions energy: -341.144
where: short stacking energy: -149.651
Base-Backbone interact. energy: -0.279
local terms energy: -176.994558
where:
bonds (distance) C4'-P energy: -37.859
bonds (distance) P-C4' energy: -33.935
flat angles C4'-P-C4' energy: -32.950
flat angles P-C4'-P energy: -24.456
tors. eta vs tors. theta energy: -47.795
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: 4
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -503.129682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.129682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.583657 (E_RNA)
where:
Base-Base interactions energy: -335.985
where: short stacking energy: -139.111
Base-Backbone interact. energy: -0.379
local terms energy: -167.219173
where:
bonds (distance) C4'-P energy: -27.865
bonds (distance) P-C4' energy: -31.112
flat angles C4'-P-C4' energy: -36.336
flat angles P-C4'-P energy: -26.078
tors. eta vs tors. theta energy: -45.828
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -524.065547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.065547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.809516 (E_RNA)
where:
Base-Base interactions energy: -364.159
where: short stacking energy: -148.581
Base-Backbone interact. energy: -1.110
local terms energy: -159.540101
where:
bonds (distance) C4'-P energy: -23.098
bonds (distance) P-C4' energy: -29.719
flat angles C4'-P-C4' energy: -34.633
flat angles P-C4'-P energy: -25.043
tors. eta vs tors. theta energy: -47.048
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: 6, replica: 8
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -481.748204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.748204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.052954 (E_RNA)
where:
Base-Base interactions energy: -331.078
where: short stacking energy: -133.930
Base-Backbone interact. energy: -0.175
local terms energy: -150.799478
where:
bonds (distance) C4'-P energy: -26.241
bonds (distance) P-C4' energy: -34.525
flat angles C4'-P-C4' energy: -27.786
flat angles P-C4'-P energy: -18.789
tors. eta vs tors. theta energy: -43.458
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: 7, replica: 7
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -469.030729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.030729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.869261 (E_RNA)
where:
Base-Base interactions energy: -326.518
where: short stacking energy: -132.353
Base-Backbone interact. energy: -0.358
local terms energy: -142.993143
where:
bonds (distance) C4'-P energy: -34.526
bonds (distance) P-C4' energy: -27.976
flat angles C4'-P-C4' energy: -31.765
flat angles P-C4'-P energy: -10.982
tors. eta vs tors. theta energy: -37.744
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -440.900045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.900045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.088582 (E_RNA)
where:
Base-Base interactions energy: -291.696
where: short stacking energy: -117.949
Base-Backbone interact. energy: -0.891
local terms energy: -149.501427
where:
bonds (distance) C4'-P energy: -25.219
bonds (distance) P-C4' energy: -32.506
flat angles C4'-P-C4' energy: -31.766
flat angles P-C4'-P energy: -25.602
tors. eta vs tors. theta energy: -34.409
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -465.475268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.475268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.179906 (E_RNA)
where:
Base-Base interactions energy: -320.909
where: short stacking energy: -121.131
Base-Backbone interact. energy: -1.047
local terms energy: -144.224025
where:
bonds (distance) C4'-P energy: -22.910
bonds (distance) P-C4' energy: -29.611
flat angles C4'-P-C4' energy: -31.807
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -40.342
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: 2
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -445.410861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.410861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.503422 (E_RNA)
where:
Base-Base interactions energy: -306.501
where: short stacking energy: -119.658
Base-Backbone interact. energy: 0.521
local terms energy: -140.523751
where:
bonds (distance) C4'-P energy: -24.162
bonds (distance) P-C4' energy: -29.405
flat angles C4'-P-C4' energy: -30.074
flat angles P-C4'-P energy: -24.035
tors. eta vs tors. theta energy: -32.848
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: 1, replica: 1
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -550.357611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.357611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.015959 (E_RNA)
where:
Base-Base interactions energy: -385.228
where: short stacking energy: -155.218
Base-Backbone interact. energy: -0.104
local terms energy: -165.683301
where:
bonds (distance) C4'-P energy: -32.903
bonds (distance) P-C4' energy: -34.430
flat angles C4'-P-C4' energy: -33.851
flat angles P-C4'-P energy: -18.940
tors. eta vs tors. theta energy: -45.559
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -534.633067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.633067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.426123 (E_RNA)
where:
Base-Base interactions energy: -357.919
where: short stacking energy: -151.280
Base-Backbone interact. energy: -0.057
local terms energy: -177.449945
where:
bonds (distance) C4'-P energy: -33.522
bonds (distance) P-C4' energy: -35.018
flat angles C4'-P-C4' energy: -37.738
flat angles P-C4'-P energy: -24.679
tors. eta vs tors. theta energy: -46.493
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: 3, replica: 4
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -530.997880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.997880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.702451 (E_RNA)
where:
Base-Base interactions energy: -357.564
where: short stacking energy: -150.617
Base-Backbone interact. energy: -0.179
local terms energy: -173.960101
where:
bonds (distance) C4'-P energy: -31.208
bonds (distance) P-C4' energy: -33.865
flat angles C4'-P-C4' energy: -36.860
flat angles P-C4'-P energy: -22.957
tors. eta vs tors. theta energy: -49.071
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: 10
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -511.833818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.833818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.921013 (E_RNA)
where:
Base-Base interactions energy: -347.466
where: short stacking energy: -148.784
Base-Backbone interact. energy: -0.500
local terms energy: -163.955090
where:
bonds (distance) C4'-P energy: -31.755
bonds (distance) P-C4' energy: -29.895
flat angles C4'-P-C4' energy: -35.480
flat angles P-C4'-P energy: -21.234
tors. eta vs tors. theta energy: -45.592
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: 8
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -488.360756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.360756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.078652 (E_RNA)
where:
Base-Base interactions energy: -332.959
where: short stacking energy: -134.513
Base-Backbone interact. energy: -0.131
local terms energy: -155.988851
where:
bonds (distance) C4'-P energy: -28.654
bonds (distance) P-C4' energy: -30.355
flat angles C4'-P-C4' energy: -29.152
flat angles P-C4'-P energy: -24.653
tors. eta vs tors. theta energy: -43.174
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: 6, replica: 9
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -491.169332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.169332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.285202 (E_RNA)
where:
Base-Base interactions energy: -339.160
where: short stacking energy: -126.889
Base-Backbone interact. energy: 0.011
local terms energy: -152.136080
where:
bonds (distance) C4'-P energy: -31.328
bonds (distance) P-C4' energy: -29.664
flat angles C4'-P-C4' energy: -33.298
flat angles P-C4'-P energy: -20.415
tors. eta vs tors. theta energy: -37.431
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -466.210018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.210018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.025300 (E_RNA)
where:
Base-Base interactions energy: -320.710
where: short stacking energy: -130.566
Base-Backbone interact. energy: -0.756
local terms energy: -145.558912
where:
bonds (distance) C4'-P energy: -17.697
bonds (distance) P-C4' energy: -37.316
flat angles C4'-P-C4' energy: -32.167
flat angles P-C4'-P energy: -18.788
tors. eta vs tors. theta energy: -39.591
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: 5
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -440.405925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.405925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.505825 (E_RNA)
where:
Base-Base interactions energy: -301.646
where: short stacking energy: -120.232
Base-Backbone interact. energy: 2.124
local terms energy: -141.983883
where:
bonds (distance) C4'-P energy: -32.491
bonds (distance) P-C4' energy: -31.803
flat angles C4'-P-C4' energy: -28.717
flat angles P-C4'-P energy: -17.886
tors. eta vs tors. theta energy: -31.087
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: 3
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -452.981612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.981612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.553108 (E_RNA)
where:
Base-Base interactions energy: -309.168
where: short stacking energy: -119.328
Base-Backbone interact. energy: 2.426
local terms energy: -146.811536
where:
bonds (distance) C4'-P energy: -27.215
bonds (distance) P-C4' energy: -27.541
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -22.200
tors. eta vs tors. theta energy: -37.911
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -454.269101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.269101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.864312 (E_RNA)
where:
Base-Base interactions energy: -320.260
where: short stacking energy: -120.546
Base-Backbone interact. energy: 1.297
local terms energy: -135.901726
where:
bonds (distance) C4'-P energy: -23.425
bonds (distance) P-C4' energy: -33.971
flat angles C4'-P-C4' energy: -25.195
flat angles P-C4'-P energy: -19.881
tors. eta vs tors. theta energy: -33.430
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: 1, replica: 1
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -553.568499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.568499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.843421 (E_RNA)
where:
Base-Base interactions energy: -386.002
where: short stacking energy: -155.695
Base-Backbone interact. energy: 0.051
local terms energy: -168.892648
where:
bonds (distance) C4'-P energy: -25.467
bonds (distance) P-C4' energy: -31.770
flat angles C4'-P-C4' energy: -32.923
flat angles P-C4'-P energy: -27.299
tors. eta vs tors. theta energy: -51.433
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: 2, replica: 4
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -529.115917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.115917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.648596 (E_RNA)
where:
Base-Base interactions energy: -354.425
where: short stacking energy: -151.742
Base-Backbone interact. energy: -0.300
local terms energy: -174.923670
where:
bonds (distance) C4'-P energy: -33.742
bonds (distance) P-C4' energy: -36.270
flat angles C4'-P-C4' energy: -35.368
flat angles P-C4'-P energy: -25.329
tors. eta vs tors. theta energy: -44.214
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -520.996568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.996568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.622831 (E_RNA)
where:
Base-Base interactions energy: -357.357
where: short stacking energy: -143.678
Base-Backbone interact. energy: -0.149
local terms energy: -164.116382
where:
bonds (distance) C4'-P energy: -35.452
bonds (distance) P-C4' energy: -28.795
flat angles C4'-P-C4' energy: -37.675
flat angles P-C4'-P energy: -16.490
tors. eta vs tors. theta energy: -45.704
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: 10
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -509.619604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.619604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.166712 (E_RNA)
where:
Base-Base interactions energy: -346.911
where: short stacking energy: -145.628
Base-Backbone interact. energy: -0.191
local terms energy: -163.064612
where:
bonds (distance) C4'-P energy: -31.989
bonds (distance) P-C4' energy: -27.249
flat angles C4'-P-C4' energy: -31.236
flat angles P-C4'-P energy: -25.299
tors. eta vs tors. theta energy: -47.291
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -488.515476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.515476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.082278 (E_RNA)
where:
Base-Base interactions energy: -342.208
where: short stacking energy: -139.330
Base-Backbone interact. energy: 1.471
local terms energy: -148.345315
where:
bonds (distance) C4'-P energy: -20.377
bonds (distance) P-C4' energy: -32.949
flat angles C4'-P-C4' energy: -38.242
flat angles P-C4'-P energy: -19.428
tors. eta vs tors. theta energy: -37.350
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: 7
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -470.059107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.059107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.753869 (E_RNA)
where:
Base-Base interactions energy: -326.064
where: short stacking energy: -125.325
Base-Backbone interact. energy: -0.204
local terms energy: -144.485618
where:
bonds (distance) C4'-P energy: -26.243
bonds (distance) P-C4' energy: -34.360
flat angles C4'-P-C4' energy: -33.112
flat angles P-C4'-P energy: -17.170
tors. eta vs tors. theta energy: -33.600
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -467.788348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.788348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.205058 (E_RNA)
where:
Base-Base interactions energy: -318.528
where: short stacking energy: -125.666
Base-Backbone interact. energy: -0.150
local terms energy: -149.527562
where:
bonds (distance) C4'-P energy: -28.892
bonds (distance) P-C4' energy: -34.905
flat angles C4'-P-C4' energy: -31.884
flat angles P-C4'-P energy: -12.641
tors. eta vs tors. theta energy: -41.206
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -470.436110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.436110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.873869 (E_RNA)
where:
Base-Base interactions energy: -319.872
where: short stacking energy: -133.001
Base-Backbone interact. energy: 0.863
local terms energy: -151.864684
where:
bonds (distance) C4'-P energy: -25.462
bonds (distance) P-C4' energy: -28.024
flat angles C4'-P-C4' energy: -34.194
flat angles P-C4'-P energy: -21.628
tors. eta vs tors. theta energy: -42.557
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -421.892347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.892347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.127298 (E_RNA)
where:
Base-Base interactions energy: -295.863
where: short stacking energy: -109.761
Base-Backbone interact. energy: -0.370
local terms energy: -125.894217
where:
bonds (distance) C4'-P energy: -17.482
bonds (distance) P-C4' energy: -24.835
flat angles C4'-P-C4' energy: -29.055
flat angles P-C4'-P energy: -20.304
tors. eta vs tors. theta energy: -34.218
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: 10, replica: 2
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -441.049522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.049522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.837099 (E_RNA)
where:
Base-Base interactions energy: -309.187
where: short stacking energy: -117.183
Base-Backbone interact. energy: 1.891
local terms energy: -134.541803
where:
bonds (distance) C4'-P energy: -23.484
bonds (distance) P-C4' energy: -26.831
flat angles C4'-P-C4' energy: -34.417
flat angles P-C4'-P energy: -21.905
tors. eta vs tors. theta energy: -27.905
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: 1
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -549.892671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.892671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.581833 (E_RNA)
where:
Base-Base interactions energy: -385.005
where: short stacking energy: -156.007
Base-Backbone interact. energy: -0.289
local terms energy: -165.288385
where:
bonds (distance) C4'-P energy: -29.505
bonds (distance) P-C4' energy: -34.357
flat angles C4'-P-C4' energy: -36.297
flat angles P-C4'-P energy: -19.376
tors. eta vs tors. theta energy: -45.753
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: 2, replica: 4
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -529.870280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.870280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.373907 (E_RNA)
where:
Base-Base interactions energy: -359.801
where: short stacking energy: -148.365
Base-Backbone interact. energy: -0.121
local terms energy: -170.451008
where:
bonds (distance) C4'-P energy: -32.721
bonds (distance) P-C4' energy: -34.912
flat angles C4'-P-C4' energy: -36.587
flat angles P-C4'-P energy: -23.777
tors. eta vs tors. theta energy: -42.454
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -508.686395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.686395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.844582 (E_RNA)
where:
Base-Base interactions energy: -350.149
where: short stacking energy: -149.877
Base-Backbone interact. energy: -0.945
local terms energy: -157.750744
where:
bonds (distance) C4'-P energy: -27.388
bonds (distance) P-C4' energy: -24.339
flat angles C4'-P-C4' energy: -38.512
flat angles P-C4'-P energy: -24.421
tors. eta vs tors. theta energy: -43.091
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -507.849485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.849485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.240355 (E_RNA)
where:
Base-Base interactions energy: -341.890
where: short stacking energy: -144.352
Base-Backbone interact. energy: -0.151
local terms energy: -166.199754
where:
bonds (distance) C4'-P energy: -29.267
bonds (distance) P-C4' energy: -26.982
flat angles C4'-P-C4' energy: -40.561
flat angles P-C4'-P energy: -20.138
tors. eta vs tors. theta energy: -49.252
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -497.425613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.425613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.185952 (E_RNA)
where:
Base-Base interactions energy: -334.038
where: short stacking energy: -138.323
Base-Backbone interact. energy: -0.674
local terms energy: -163.473201
where:
bonds (distance) C4'-P energy: -32.319
bonds (distance) P-C4' energy: -33.076
flat angles C4'-P-C4' energy: -36.091
flat angles P-C4'-P energy: -26.478
tors. eta vs tors. theta energy: -35.509
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: 8
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -478.750343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.750343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.502321 (E_RNA)
where:
Base-Base interactions energy: -333.148
where: short stacking energy: -143.060
Base-Backbone interact. energy: -0.075
local terms energy: -146.279328
where:
bonds (distance) C4'-P energy: -25.100
bonds (distance) P-C4' energy: -29.993
flat angles C4'-P-C4' energy: -31.361
flat angles P-C4'-P energy: -21.494
tors. eta vs tors. theta energy: -38.331
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -482.310334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.310334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.838576 (E_RNA)
where:
Base-Base interactions energy: -322.762
where: short stacking energy: -142.086
Base-Backbone interact. energy: -0.509
local terms energy: -159.567976
where:
bonds (distance) C4'-P energy: -32.803
bonds (distance) P-C4' energy: -22.397
flat angles C4'-P-C4' energy: -33.716
flat angles P-C4'-P energy: -23.634
tors. eta vs tors. theta energy: -47.018
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -469.384656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.384656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.740592 (E_RNA)
where:
Base-Base interactions energy: -325.718
where: short stacking energy: -129.004
Base-Backbone interact. energy: -0.398
local terms energy: -144.625220
where:
bonds (distance) C4'-P energy: -27.022
bonds (distance) P-C4' energy: -23.355
flat angles C4'-P-C4' energy: -30.436
flat angles P-C4'-P energy: -21.338
tors. eta vs tors. theta energy: -42.475
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: 5
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -425.705113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.705113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.478432 (E_RNA)
where:
Base-Base interactions energy: -295.576
where: short stacking energy: -111.284
Base-Backbone interact. energy: 1.008
local terms energy: -131.909783
where:
bonds (distance) C4'-P energy: -20.769
bonds (distance) P-C4' energy: -25.068
flat angles C4'-P-C4' energy: -36.436
flat angles P-C4'-P energy: -22.833
tors. eta vs tors. theta energy: -26.804
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -449.669365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.669365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.358274 (E_RNA)
where:
Base-Base interactions energy: -311.674
where: short stacking energy: -133.712
Base-Backbone interact. energy: -0.990
local terms energy: -137.694144
where:
bonds (distance) C4'-P energy: -31.904
bonds (distance) P-C4' energy: -27.808
flat angles C4'-P-C4' energy: -24.304
flat angles P-C4'-P energy: -15.566
tors. eta vs tors. theta energy: -38.112
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -560.216948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.216948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.584932 (E_RNA)
where:
Base-Base interactions energy: -382.720
where: short stacking energy: -163.685
Base-Backbone interact. energy: -0.381
local terms energy: -177.484364
where:
bonds (distance) C4'-P energy: -37.307
bonds (distance) P-C4' energy: -31.838
flat angles C4'-P-C4' energy: -37.237
flat angles P-C4'-P energy: -22.960
tors. eta vs tors. theta energy: -48.142
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: 10
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -538.124485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.124485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.573004 (E_RNA)
where:
Base-Base interactions energy: -365.727
where: short stacking energy: -158.527
Base-Backbone interact. energy: -0.230
local terms energy: -172.616060
where:
bonds (distance) C4'-P energy: -26.308
bonds (distance) P-C4' energy: -33.814
flat angles C4'-P-C4' energy: -39.746
flat angles P-C4'-P energy: -22.581
tors. eta vs tors. theta energy: -50.168
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: 4
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -508.422521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.422521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.551502 (E_RNA)
where:
Base-Base interactions energy: -351.086
where: short stacking energy: -138.883
Base-Backbone interact. energy: 0.332
local terms energy: -158.797808
where:
bonds (distance) C4'-P energy: -32.898
bonds (distance) P-C4' energy: -26.504
flat angles C4'-P-C4' energy: -33.294
flat angles P-C4'-P energy: -21.990
tors. eta vs tors. theta energy: -44.111
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -506.816335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.816335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.485785 (E_RNA)
where:
Base-Base interactions energy: -348.244
where: short stacking energy: -143.505
Base-Backbone interact. energy: -1.107
local terms energy: -158.134096
where:
bonds (distance) C4'-P energy: -34.774
bonds (distance) P-C4' energy: -24.296
flat angles C4'-P-C4' energy: -34.873
flat angles P-C4'-P energy: -21.957
tors. eta vs tors. theta energy: -42.234
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -499.643536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.643536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.270883 (E_RNA)
where:
Base-Base interactions energy: -340.420
where: short stacking energy: -135.203
Base-Backbone interact. energy: -0.511
local terms energy: -159.339812
where:
bonds (distance) C4'-P energy: -31.276
bonds (distance) P-C4' energy: -34.723
flat angles C4'-P-C4' energy: -33.258
flat angles P-C4'-P energy: -24.505
tors. eta vs tors. theta energy: -35.578
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -483.441699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.441699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.136117 (E_RNA)
where:
Base-Base interactions energy: -333.772
where: short stacking energy: -129.020
Base-Backbone interact. energy: 1.194
local terms energy: -151.558392
where:
bonds (distance) C4'-P energy: -24.385
bonds (distance) P-C4' energy: -33.403
flat angles C4'-P-C4' energy: -35.725
flat angles P-C4'-P energy: -21.787
tors. eta vs tors. theta energy: -36.259
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -474.179267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.179267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.001686 (E_RNA)
where:
Base-Base interactions energy: -310.135
where: short stacking energy: -126.496
Base-Backbone interact. energy: -0.615
local terms energy: -164.251727
where:
bonds (distance) C4'-P energy: -37.518
bonds (distance) P-C4' energy: -31.329
flat angles C4'-P-C4' energy: -34.368
flat angles P-C4'-P energy: -20.820
tors. eta vs tors. theta energy: -40.216
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -489.916565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.916565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.483982 (E_RNA)
where:
Base-Base interactions energy: -333.033
where: short stacking energy: -143.838
Base-Backbone interact. energy: -0.438
local terms energy: -157.012612
where:
bonds (distance) C4'-P energy: -34.164
bonds (distance) P-C4' energy: -25.130
flat angles C4'-P-C4' energy: -26.046
flat angles P-C4'-P energy: -26.211
tors. eta vs tors. theta energy: -45.462
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: 5
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -435.561423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.561423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.486516 (E_RNA)
where:
Base-Base interactions energy: -302.698
where: short stacking energy: -110.205
Base-Backbone interact. energy: 0.979
local terms energy: -134.767791
where:
bonds (distance) C4'-P energy: -20.685
bonds (distance) P-C4' energy: -28.492
flat angles C4'-P-C4' energy: -33.762
flat angles P-C4'-P energy: -21.221
tors. eta vs tors. theta energy: -30.608
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -448.535471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.535471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.051221 (E_RNA)
where:
Base-Base interactions energy: -311.789
where: short stacking energy: -131.070
Base-Backbone interact. energy: 0.325
local terms energy: -137.587080
where:
bonds (distance) C4'-P energy: -21.849
bonds (distance) P-C4' energy: -25.502
flat angles C4'-P-C4' energy: -33.448
flat angles P-C4'-P energy: -25.760
tors. eta vs tors. theta energy: -31.027
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -552.001621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.001621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.519312 (E_RNA)
where:
Base-Base interactions energy: -366.437
where: short stacking energy: -145.765
Base-Backbone interact. energy: -0.774
local terms energy: -185.308215
where:
bonds (distance) C4'-P energy: -35.304
bonds (distance) P-C4' energy: -35.990
flat angles C4'-P-C4' energy: -34.712
flat angles P-C4'-P energy: -29.019
tors. eta vs tors. theta energy: -50.284
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -546.158737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.158737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.747920 (E_RNA)
where:
Base-Base interactions energy: -371.179
where: short stacking energy: -158.110
Base-Backbone interact. energy: 0.181
local terms energy: -175.749946
where:
bonds (distance) C4'-P energy: -34.516
bonds (distance) P-C4' energy: -30.242
flat angles C4'-P-C4' energy: -36.631
flat angles P-C4'-P energy: -27.593
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -517.855035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.855035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.217476 (E_RNA)
where:
Base-Base interactions energy: -354.529
where: short stacking energy: -138.304
Base-Backbone interact. energy: -0.270
local terms energy: -163.418380
where:
bonds (distance) C4'-P energy: -34.208
bonds (distance) P-C4' energy: -36.087
flat angles C4'-P-C4' energy: -36.803
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -35.583
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: 4
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -494.653141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.653141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.887867 (E_RNA)
where:
Base-Base interactions energy: -342.334
where: short stacking energy: -142.524
Base-Backbone interact. energy: 0.480
local terms energy: -154.033803
where:
bonds (distance) C4'-P energy: -24.229
bonds (distance) P-C4' energy: -34.963
flat angles C4'-P-C4' energy: -35.082
flat angles P-C4'-P energy: -23.490
tors. eta vs tors. theta energy: -36.269
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: 5, replica: 8
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -481.570411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.570411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.264759 (E_RNA)
where:
Base-Base interactions energy: -334.567
where: short stacking energy: -133.410
Base-Backbone interact. energy: -0.210
local terms energy: -147.487716
where:
bonds (distance) C4'-P energy: -30.177
bonds (distance) P-C4' energy: -31.247
flat angles C4'-P-C4' energy: -29.946
flat angles P-C4'-P energy: -22.631
tors. eta vs tors. theta energy: -33.486
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -498.752216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.752216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.670252 (E_RNA)
where:
Base-Base interactions energy: -334.575
where: short stacking energy: -136.738
Base-Backbone interact. energy: -0.558
local terms energy: -164.537138
where:
bonds (distance) C4'-P energy: -36.005
bonds (distance) P-C4' energy: -30.643
flat angles C4'-P-C4' energy: -32.239
flat angles P-C4'-P energy: -20.401
tors. eta vs tors. theta energy: -45.250
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: 7, replica: 9
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -482.496607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.496607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.137608 (E_RNA)
where:
Base-Base interactions energy: -337.022
where: short stacking energy: -134.368
Base-Backbone interact. energy: -1.013
local terms energy: -145.102463
where:
bonds (distance) C4'-P energy: -27.499
bonds (distance) P-C4' energy: -30.679
flat angles C4'-P-C4' energy: -31.589
flat angles P-C4'-P energy: -17.174
tors. eta vs tors. theta energy: -38.161
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -460.341583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.341583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.891579 (E_RNA)
where:
Base-Base interactions energy: -326.173
where: short stacking energy: -120.954
Base-Backbone interact. energy: -1.246
local terms energy: -133.472832
where:
bonds (distance) C4'-P energy: -29.107
bonds (distance) P-C4' energy: -26.163
flat angles C4'-P-C4' energy: -28.771
flat angles P-C4'-P energy: -13.883
tors. eta vs tors. theta energy: -35.548
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -457.588827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.588827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.839527 (E_RNA)
where:
Base-Base interactions energy: -310.509
where: short stacking energy: -119.489
Base-Backbone interact. energy: -0.211
local terms energy: -148.119905
where:
bonds (distance) C4'-P energy: -33.543
bonds (distance) P-C4' energy: -26.514
flat angles C4'-P-C4' energy: -28.769
flat angles P-C4'-P energy: -24.052
tors. eta vs tors. theta energy: -35.241
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -448.313628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.313628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.756508 (E_RNA)
where:
Base-Base interactions energy: -304.224
where: short stacking energy: -121.621
Base-Backbone interact. energy: -0.153
local terms energy: -144.379457
where:
bonds (distance) C4'-P energy: -28.330
bonds (distance) P-C4' energy: -27.198
flat angles C4'-P-C4' energy: -23.648
flat angles P-C4'-P energy: -20.794
tors. eta vs tors. theta energy: -44.409
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -547.684313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.684313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.732659 (E_RNA)
where:
Base-Base interactions energy: -368.136
where: short stacking energy: -167.899
Base-Backbone interact. energy: -0.610
local terms energy: -179.987208
where:
bonds (distance) C4'-P energy: -32.790
bonds (distance) P-C4' energy: -37.305
flat angles C4'-P-C4' energy: -33.957
flat angles P-C4'-P energy: -23.019
tors. eta vs tors. theta energy: -52.915
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -533.921230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.921230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.836785 (E_RNA)
where:
Base-Base interactions energy: -367.281
where: short stacking energy: -156.575
Base-Backbone interact. energy: -0.160
local terms energy: -167.395728
where:
bonds (distance) C4'-P energy: -29.155
bonds (distance) P-C4' energy: -29.628
flat angles C4'-P-C4' energy: -38.708
flat angles P-C4'-P energy: -26.841
tors. eta vs tors. theta energy: -43.064
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: 1
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -535.188785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.188785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.620338 (E_RNA)
where:
Base-Base interactions energy: -354.697
where: short stacking energy: -147.300
Base-Backbone interact. energy: -0.179
local terms energy: -180.744059
where:
bonds (distance) C4'-P energy: -35.548
bonds (distance) P-C4' energy: -35.998
flat angles C4'-P-C4' energy: -35.054
flat angles P-C4'-P energy: -30.048
tors. eta vs tors. theta energy: -44.097
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -514.586554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.586554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.112842 (E_RNA)
where:
Base-Base interactions energy: -339.250
where: short stacking energy: -147.023
Base-Backbone interact. energy: -0.547
local terms energy: -175.316300
where:
bonds (distance) C4'-P energy: -34.377
bonds (distance) P-C4' energy: -36.931
flat angles C4'-P-C4' energy: -36.034
flat angles P-C4'-P energy: -28.205
tors. eta vs tors. theta energy: -39.770
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -486.308500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.308500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.935370 (E_RNA)
where:
Base-Base interactions energy: -335.510
where: short stacking energy: -130.575
Base-Backbone interact. energy: 0.419
local terms energy: -151.844381
where:
bonds (distance) C4'-P energy: -32.209
bonds (distance) P-C4' energy: -33.051
flat angles C4'-P-C4' energy: -35.808
flat angles P-C4'-P energy: -18.414
tors. eta vs tors. theta energy: -32.363
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -479.842621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.842621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.514951 (E_RNA)
where:
Base-Base interactions energy: -334.195
where: short stacking energy: -129.007
Base-Backbone interact. energy: -0.122
local terms energy: -146.197896
where:
bonds (distance) C4'-P energy: -31.479
bonds (distance) P-C4' energy: -23.805
flat angles C4'-P-C4' energy: -30.932
flat angles P-C4'-P energy: -16.916
tors. eta vs tors. theta energy: -43.066
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: 7, replica: 6
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -479.245214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.245214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.691205 (E_RNA)
where:
Base-Base interactions energy: -326.351
where: short stacking energy: -121.585
Base-Backbone interact. energy: -0.431
local terms energy: -152.909517
where:
bonds (distance) C4'-P energy: -27.137
bonds (distance) P-C4' energy: -34.199
flat angles C4'-P-C4' energy: -33.642
flat angles P-C4'-P energy: -22.175
tors. eta vs tors. theta energy: -35.756
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -477.368532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.368532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.750728 (E_RNA)
where:
Base-Base interactions energy: -326.113
where: short stacking energy: -131.490
Base-Backbone interact. energy: -1.125
local terms energy: -150.512370
where:
bonds (distance) C4'-P energy: -33.394
bonds (distance) P-C4' energy: -26.579
flat angles C4'-P-C4' energy: -34.499
flat angles P-C4'-P energy: -17.455
tors. eta vs tors. theta energy: -38.586
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -453.555232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.555232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.029764 (E_RNA)
where:
Base-Base interactions energy: -315.067
where: short stacking energy: -125.296
Base-Backbone interact. energy: -0.406
local terms energy: -138.556482
where:
bonds (distance) C4'-P energy: -29.923
bonds (distance) P-C4' energy: -25.003
flat angles C4'-P-C4' energy: -23.908
flat angles P-C4'-P energy: -24.760
tors. eta vs tors. theta energy: -34.963
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: 5
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -424.834431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.834431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.490250 (E_RNA)
where:
Base-Base interactions energy: -296.195
where: short stacking energy: -105.438
Base-Backbone interact. energy: -1.006
local terms energy: -128.288745
where:
bonds (distance) C4'-P energy: -23.751
bonds (distance) P-C4' energy: -24.757
flat angles C4'-P-C4' energy: -29.424
flat angles P-C4'-P energy: -19.679
tors. eta vs tors. theta energy: -30.678
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -549.802241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.802241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.980714 (E_RNA)
where:
Base-Base interactions energy: -374.307
where: short stacking energy: -148.316
Base-Backbone interact. energy: -0.922
local terms energy: -174.751106
where:
bonds (distance) C4'-P energy: -29.341
bonds (distance) P-C4' energy: -34.857
flat angles C4'-P-C4' energy: -36.887
flat angles P-C4'-P energy: -26.282
tors. eta vs tors. theta energy: -47.383
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -541.819447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.819447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.361287 (E_RNA)
where:
Base-Base interactions energy: -355.768
where: short stacking energy: -152.934
Base-Backbone interact. energy: -1.068
local terms energy: -185.525389
where:
bonds (distance) C4'-P energy: -35.830
bonds (distance) P-C4' energy: -33.667
flat angles C4'-P-C4' energy: -38.623
flat angles P-C4'-P energy: -27.434
tors. eta vs tors. theta energy: -49.972
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -530.198522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.198522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.728926 (E_RNA)
where:
Base-Base interactions energy: -364.569
where: short stacking energy: -140.639
Base-Backbone interact. energy: -0.330
local terms energy: -165.829844
where:
bonds (distance) C4'-P energy: -26.374
bonds (distance) P-C4' energy: -37.899
flat angles C4'-P-C4' energy: -32.791
flat angles P-C4'-P energy: -29.260
tors. eta vs tors. theta energy: -39.506
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: 8
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -513.554367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.554367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.590507 (E_RNA)
where:
Base-Base interactions energy: -358.827
where: short stacking energy: -154.070
Base-Backbone interact. energy: -0.545
local terms energy: -154.219081
where:
bonds (distance) C4'-P energy: -31.793
bonds (distance) P-C4' energy: -23.564
flat angles C4'-P-C4' energy: -33.150
flat angles P-C4'-P energy: -21.881
tors. eta vs tors. theta energy: -43.832
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: 5, replica: 4
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -496.033591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.033591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.406497 (E_RNA)
where:
Base-Base interactions energy: -345.099
where: short stacking energy: -147.548
Base-Backbone interact. energy: -0.477
local terms energy: -150.830173
where:
bonds (distance) C4'-P energy: -29.395
bonds (distance) P-C4' energy: -27.056
flat angles C4'-P-C4' energy: -30.483
flat angles P-C4'-P energy: -22.417
tors. eta vs tors. theta energy: -41.481
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: 9
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -489.549018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.549018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.790936 (E_RNA)
where:
Base-Base interactions energy: -339.211
where: short stacking energy: -132.534
Base-Backbone interact. energy: 3.108
local terms energy: -153.688432
where:
bonds (distance) C4'-P energy: -31.935
bonds (distance) P-C4' energy: -29.281
flat angles C4'-P-C4' energy: -33.884
flat angles P-C4'-P energy: -18.311
tors. eta vs tors. theta energy: -40.278
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: 128
Temperature: 1.200000
Total energy: -472.252299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.252299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.040219 (E_RNA)
where:
Base-Base interactions energy: -336.845
where: short stacking energy: -139.352
Base-Backbone interact. energy: 0.411
local terms energy: -138.606379
where:
bonds (distance) C4'-P energy: -21.403
bonds (distance) P-C4' energy: -26.750
flat angles C4'-P-C4' energy: -36.096
flat angles P-C4'-P energy: -15.903
tors. eta vs tors. theta energy: -38.454
Dist. restrs. and SS energy: 2.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -457.384600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.384600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.526048 (E_RNA)
where:
Base-Base interactions energy: -302.373
where: short stacking energy: -123.518
Base-Backbone interact. energy: -0.210
local terms energy: -155.942524
where:
bonds (distance) C4'-P energy: -25.998
bonds (distance) P-C4' energy: -33.353
flat angles C4'-P-C4' energy: -33.740
flat angles P-C4'-P energy: -23.818
tors. eta vs tors. theta energy: -39.034
Dist. restrs. and SS energy: 1.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -449.790854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.790854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.546719 (E_RNA)
where:
Base-Base interactions energy: -314.677
where: short stacking energy: -116.763
Base-Backbone interact. energy: -1.877
local terms energy: -133.993027
where:
bonds (distance) C4'-P energy: -26.667
bonds (distance) P-C4' energy: -21.227
flat angles C4'-P-C4' energy: -33.500
flat angles P-C4'-P energy: -24.879
tors. eta vs tors. theta energy: -27.721
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -438.785293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.785293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.154961 (E_RNA)
where:
Base-Base interactions energy: -294.943
where: short stacking energy: -116.817
Base-Backbone interact. energy: -1.682
local terms energy: -143.530268
where:
bonds (distance) C4'-P energy: -33.249
bonds (distance) P-C4' energy: -29.771
flat angles C4'-P-C4' energy: -31.941
flat angles P-C4'-P energy: -16.468
tors. eta vs tors. theta energy: -32.100
Dist. restrs. and SS energy: 1.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -537.922744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.922744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.467478 (E_RNA)
where:
Base-Base interactions energy: -374.993
where: short stacking energy: -160.404
Base-Backbone interact. energy: 0.450
local terms energy: -163.924545
where:
bonds (distance) C4'-P energy: -28.333
bonds (distance) P-C4' energy: -31.444
flat angles C4'-P-C4' energy: -35.182
flat angles P-C4'-P energy: -25.671
tors. eta vs tors. theta energy: -43.295
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -531.068596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.068596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.314907 (E_RNA)
where:
Base-Base interactions energy: -359.626
where: short stacking energy: -150.491
Base-Backbone interact. energy: 0.312
local terms energy: -172.001032
where:
bonds (distance) C4'-P energy: -34.621
bonds (distance) P-C4' energy: -32.583
flat angles C4'-P-C4' energy: -34.681
flat angles P-C4'-P energy: -25.598
tors. eta vs tors. theta energy: -44.518
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -545.270853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.270853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.597346 (E_RNA)
where:
Base-Base interactions energy: -372.763
where: short stacking energy: -146.434
Base-Backbone interact. energy: -0.828
local terms energy: -172.005700
where:
bonds (distance) C4'-P energy: -32.396
bonds (distance) P-C4' energy: -37.449
flat angles C4'-P-C4' energy: -38.442
flat angles P-C4'-P energy: -21.750
tors. eta vs tors. theta energy: -41.970
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -519.325471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.325471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.928728 (E_RNA)
where:
Base-Base interactions energy: -351.705
where: short stacking energy: -162.547
Base-Backbone interact. energy: -0.006
local terms energy: -168.218074
where:
bonds (distance) C4'-P energy: -28.791
bonds (distance) P-C4' energy: -34.595
flat angles C4'-P-C4' energy: -30.601
flat angles P-C4'-P energy: -23.021
tors. eta vs tors. theta energy: -51.212
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -497.823591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.823591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.309177 (E_RNA)
where:
Base-Base interactions energy: -338.956
where: short stacking energy: -145.843
Base-Backbone interact. energy: -0.065
local terms energy: -159.288226
where:
bonds (distance) C4'-P energy: -30.364
bonds (distance) P-C4' energy: -26.894
flat angles C4'-P-C4' energy: -33.454
flat angles P-C4'-P energy: -24.325
tors. eta vs tors. theta energy: -44.251
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -476.259786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.259786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.579594 (E_RNA)
where:
Base-Base interactions energy: -320.744
where: short stacking energy: -136.657
Base-Backbone interact. energy: 0.329
local terms energy: -156.164482
where:
bonds (distance) C4'-P energy: -33.176
bonds (distance) P-C4' energy: -31.868
flat angles C4'-P-C4' energy: -30.899
flat angles P-C4'-P energy: -20.983
tors. eta vs tors. theta energy: -39.238
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: 3
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -459.157768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.157768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.761537 (E_RNA)
where:
Base-Base interactions energy: -312.662
where: short stacking energy: -124.594
Base-Backbone interact. energy: -0.559
local terms energy: -146.540918
where:
bonds (distance) C4'-P energy: -32.442
bonds (distance) P-C4' energy: -29.761
flat angles C4'-P-C4' energy: -31.248
flat angles P-C4'-P energy: -16.233
tors. eta vs tors. theta energy: -36.856
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: 5
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -452.122712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.122712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.979706 (E_RNA)
where:
Base-Base interactions energy: -319.324
where: short stacking energy: -119.101
Base-Backbone interact. energy: -0.694
local terms energy: -133.961686
where:
bonds (distance) C4'-P energy: -18.920
bonds (distance) P-C4' energy: -26.930
flat angles C4'-P-C4' energy: -33.755
flat angles P-C4'-P energy: -25.432
tors. eta vs tors. theta energy: -28.925
Dist. restrs. and SS energy: 1.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -454.707155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.707155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.541260 (E_RNA)
where:
Base-Base interactions energy: -321.741
where: short stacking energy: -141.706
Base-Backbone interact. energy: -0.560
local terms energy: -133.240797
where:
bonds (distance) C4'-P energy: -28.328
bonds (distance) P-C4' energy: -28.459
flat angles C4'-P-C4' energy: -28.322
flat angles P-C4'-P energy: -17.972
tors. eta vs tors. theta energy: -30.160
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -425.836984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.836984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.976781 (E_RNA)
where:
Base-Base interactions energy: -290.311
where: short stacking energy: -125.714
Base-Backbone interact. energy: -0.519
local terms energy: -136.146540
where:
bonds (distance) C4'-P energy: -23.694
bonds (distance) P-C4' energy: -28.704
flat angles C4'-P-C4' energy: -33.548
flat angles P-C4'-P energy: -17.141
tors. eta vs tors. theta energy: -33.060
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -558.307976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.307976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.812652 (E_RNA)
where:
Base-Base interactions energy: -376.119
where: short stacking energy: -168.161
Base-Backbone interact. energy: -0.827
local terms energy: -181.866184
where:
bonds (distance) C4'-P energy: -35.523
bonds (distance) P-C4' energy: -30.207
flat angles C4'-P-C4' energy: -39.218
flat angles P-C4'-P energy: -28.656
tors. eta vs tors. theta energy: -48.261
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -530.481578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.481578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.540340 (E_RNA)
where:
Base-Base interactions energy: -365.032
where: short stacking energy: -161.407
Base-Backbone interact. energy: -0.321
local terms energy: -166.187193
where:
bonds (distance) C4'-P energy: -28.928
bonds (distance) P-C4' energy: -29.163
flat angles C4'-P-C4' energy: -32.134
flat angles P-C4'-P energy: -26.316
tors. eta vs tors. theta energy: -49.647
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: 3, replica: 1
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -524.887952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.887952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.768441 (E_RNA)
where:
Base-Base interactions energy: -363.401
where: short stacking energy: -144.221
Base-Backbone interact. energy: -0.666
local terms energy: -161.702223
where:
bonds (distance) C4'-P energy: -29.246
bonds (distance) P-C4' energy: -34.387
flat angles C4'-P-C4' energy: -32.504
flat angles P-C4'-P energy: -23.366
tors. eta vs tors. theta energy: -42.199
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -499.850744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.850744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.053212 (E_RNA)
where:
Base-Base interactions energy: -347.262
where: short stacking energy: -140.958
Base-Backbone interact. energy: -0.242
local terms energy: -152.548631
where:
bonds (distance) C4'-P energy: -30.134
bonds (distance) P-C4' energy: -26.247
flat angles C4'-P-C4' energy: -30.897
flat angles P-C4'-P energy: -23.816
tors. eta vs tors. theta energy: -41.454
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -485.409279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.409279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.985364 (E_RNA)
where:
Base-Base interactions energy: -342.172
where: short stacking energy: -146.517
Base-Backbone interact. energy: -0.584
local terms energy: -143.229390
where:
bonds (distance) C4'-P energy: -25.258
bonds (distance) P-C4' energy: -26.571
flat angles C4'-P-C4' energy: -29.734
flat angles P-C4'-P energy: -15.232
tors. eta vs tors. theta energy: -46.434
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: 6, replica: 8
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -488.001527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.001527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.273631 (E_RNA)
where:
Base-Base interactions energy: -330.060
where: short stacking energy: -133.713
Base-Backbone interact. energy: -0.150
local terms energy: -158.062832
where:
bonds (distance) C4'-P energy: -29.270
bonds (distance) P-C4' energy: -29.904
flat angles C4'-P-C4' energy: -36.453
flat angles P-C4'-P energy: -22.261
tors. eta vs tors. theta energy: -40.176
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: 5
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -473.031427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.031427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.725258 (E_RNA)
where:
Base-Base interactions energy: -317.752
where: short stacking energy: -135.700
Base-Backbone interact. energy: -0.442
local terms energy: -155.531128
where:
bonds (distance) C4'-P energy: -29.560
bonds (distance) P-C4' energy: -33.227
flat angles C4'-P-C4' energy: -28.695
flat angles P-C4'-P energy: -24.562
tors. eta vs tors. theta energy: -39.488
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -464.809884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.809884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.083339 (E_RNA)
where:
Base-Base interactions energy: -313.995
where: short stacking energy: -122.353
Base-Backbone interact. energy: -0.163
local terms energy: -150.925352
where:
bonds (distance) C4'-P energy: -28.554
bonds (distance) P-C4' energy: -29.866
flat angles C4'-P-C4' energy: -34.620
flat angles P-C4'-P energy: -18.437
tors. eta vs tors. theta energy: -39.449
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -457.141265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.141265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.100862 (E_RNA)
where:
Base-Base interactions energy: -327.264
where: short stacking energy: -141.515
Base-Backbone interact. energy: -0.517
local terms energy: -130.320530
where:
bonds (distance) C4'-P energy: -19.754
bonds (distance) P-C4' energy: -22.836
flat angles C4'-P-C4' energy: -28.116
flat angles P-C4'-P energy: -17.576
tors. eta vs tors. theta energy: -42.039
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -446.765237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.765237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.359032 (E_RNA)
where:
Base-Base interactions energy: -313.176
where: short stacking energy: -118.248
Base-Backbone interact. energy: -0.057
local terms energy: -134.125112
where:
bonds (distance) C4'-P energy: -27.086
bonds (distance) P-C4' energy: -21.826
flat angles C4'-P-C4' energy: -31.729
flat angles P-C4'-P energy: -17.653
tors. eta vs tors. theta energy: -35.831
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: 10
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -553.786766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.786766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.312856 (E_RNA)
where:
Base-Base interactions energy: -369.279
where: short stacking energy: -162.099
Base-Backbone interact. energy: -0.489
local terms energy: -184.545587
where:
bonds (distance) C4'-P energy: -36.194
bonds (distance) P-C4' energy: -30.832
flat angles C4'-P-C4' energy: -39.105
flat angles P-C4'-P energy: -29.158
tors. eta vs tors. theta energy: -49.257
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -550.728130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.728130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.189352 (E_RNA)
where:
Base-Base interactions energy: -371.849
where: short stacking energy: -166.049
Base-Backbone interact. energy: -0.965
local terms energy: -179.375300
where:
bonds (distance) C4'-P energy: -33.065
bonds (distance) P-C4' energy: -30.003
flat angles C4'-P-C4' energy: -37.475
flat angles P-C4'-P energy: -26.438
tors. eta vs tors. theta energy: -52.394
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -545.341224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.341224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.491690 (E_RNA)
where:
Base-Base interactions energy: -371.735
where: short stacking energy: -136.930
Base-Backbone interact. energy: -0.686
local terms energy: -173.070416
where:
bonds (distance) C4'-P energy: -34.756
bonds (distance) P-C4' energy: -30.774
flat angles C4'-P-C4' energy: -38.905
flat angles P-C4'-P energy: -24.210
tors. eta vs tors. theta energy: -44.426
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -507.506098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.506098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.938974 (E_RNA)
where:
Base-Base interactions energy: -339.637
where: short stacking energy: -143.935
Base-Backbone interact. energy: -0.225
local terms energy: -168.077668
where:
bonds (distance) C4'-P energy: -33.416
bonds (distance) P-C4' energy: -36.760
flat angles C4'-P-C4' energy: -35.774
flat angles P-C4'-P energy: -20.075
tors. eta vs tors. theta energy: -42.053
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -502.262513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.262513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.973880 (E_RNA)
where:
Base-Base interactions energy: -343.602
where: short stacking energy: -151.488
Base-Backbone interact. energy: -0.102
local terms energy: -159.270756
where:
bonds (distance) C4'-P energy: -28.668
bonds (distance) P-C4' energy: -34.907
flat angles C4'-P-C4' energy: -28.794
flat angles P-C4'-P energy: -23.442
tors. eta vs tors. theta energy: -43.461
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: 5
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -491.852516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.852516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.838901 (E_RNA)
where:
Base-Base interactions energy: -338.439
where: short stacking energy: -149.251
Base-Backbone interact. energy: -0.135
local terms energy: -154.264652
where:
bonds (distance) C4'-P energy: -31.927
bonds (distance) P-C4' energy: -18.059
flat angles C4'-P-C4' energy: -28.935
flat angles P-C4'-P energy: -25.551
tors. eta vs tors. theta energy: -49.793
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -488.288568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.288568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.094340 (E_RNA)
where:
Base-Base interactions energy: -323.613
where: short stacking energy: -140.899
Base-Backbone interact. energy: 0.674
local terms energy: -166.155325
where:
bonds (distance) C4'-P energy: -31.898
bonds (distance) P-C4' energy: -34.640
flat angles C4'-P-C4' energy: -39.065
flat angles P-C4'-P energy: -20.295
tors. eta vs tors. theta energy: -40.257
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: 8, replica: 6
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -479.782490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.782490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.452343 (E_RNA)
where:
Base-Base interactions energy: -331.424
where: short stacking energy: -138.843
Base-Backbone interact. energy: -0.298
local terms energy: -148.731043
where:
bonds (distance) C4'-P energy: -23.046
bonds (distance) P-C4' energy: -27.589
flat angles C4'-P-C4' energy: -33.657
flat angles P-C4'-P energy: -21.297
tors. eta vs tors. theta energy: -43.142
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: 131
Temperature: 1.300000
Total energy: -459.472326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.472326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.337838 (E_RNA)
where:
Base-Base interactions energy: -305.650
where: short stacking energy: -126.179
Base-Backbone interact. energy: -0.076
local terms energy: -154.611520
where:
bonds (distance) C4'-P energy: -33.805
bonds (distance) P-C4' energy: -26.178
flat angles C4'-P-C4' energy: -31.988
flat angles P-C4'-P energy: -25.275
tors. eta vs tors. theta energy: -37.366
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -448.033907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.033907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.525875 (E_RNA)
where:
Base-Base interactions energy: -315.087
where: short stacking energy: -120.292
Base-Backbone interact. energy: -1.231
local terms energy: -133.207211
where:
bonds (distance) C4'-P energy: -27.529
bonds (distance) P-C4' energy: -21.896
flat angles C4'-P-C4' energy: -33.409
flat angles P-C4'-P energy: -20.759
tors. eta vs tors. theta energy: -29.615
Dist. restrs. and SS energy: 1.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -547.400507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.400507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.282581 (E_RNA)
where:
Base-Base interactions energy: -364.620
where: short stacking energy: -156.158
Base-Backbone interact. energy: -1.085
local terms energy: -182.577473
where:
bonds (distance) C4'-P energy: -32.494
bonds (distance) P-C4' energy: -36.315
flat angles C4'-P-C4' energy: -40.287
flat angles P-C4'-P energy: -28.490
tors. eta vs tors. theta energy: -44.992
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: 2, replica: 10
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -542.278917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.278917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.790085 (E_RNA)
where:
Base-Base interactions energy: -367.706
where: short stacking energy: -168.644
Base-Backbone interact. energy: -0.172
local terms energy: -174.912647
where:
bonds (distance) C4'-P energy: -30.363
bonds (distance) P-C4' energy: -28.483
flat angles C4'-P-C4' energy: -36.864
flat angles P-C4'-P energy: -24.412
tors. eta vs tors. theta energy: -54.791
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: 3, replica: 9
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -521.649400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.649400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.102101 (E_RNA)
where:
Base-Base interactions energy: -358.804
where: short stacking energy: -149.409
Base-Backbone interact. energy: -0.112
local terms energy: -163.186219
where:
bonds (distance) C4'-P energy: -33.067
bonds (distance) P-C4' energy: -30.282
flat angles C4'-P-C4' energy: -33.417
flat angles P-C4'-P energy: -19.842
tors. eta vs tors. theta energy: -46.578
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: 1
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -531.891934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.891934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.207399 (E_RNA)
where:
Base-Base interactions energy: -377.576
where: short stacking energy: -142.599
Base-Backbone interact. energy: 0.780
local terms energy: -155.412086
where:
bonds (distance) C4'-P energy: -28.609
bonds (distance) P-C4' energy: -31.481
flat angles C4'-P-C4' energy: -33.353
flat angles P-C4'-P energy: -19.954
tors. eta vs tors. theta energy: -42.014
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: 4
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -497.014383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.014383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.458145 (E_RNA)
where:
Base-Base interactions energy: -333.802
where: short stacking energy: -147.981
Base-Backbone interact. energy: -0.165
local terms energy: -163.491667
where:
bonds (distance) C4'-P energy: -34.441
bonds (distance) P-C4' energy: -32.757
flat angles C4'-P-C4' energy: -33.172
flat angles P-C4'-P energy: -20.234
tors. eta vs tors. theta energy: -42.887
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -482.926603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.926603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.861258 (E_RNA)
where:
Base-Base interactions energy: -318.120
where: short stacking energy: -129.085
Base-Backbone interact. energy: -0.484
local terms energy: -165.257573
where:
bonds (distance) C4'-P energy: -32.112
bonds (distance) P-C4' energy: -37.083
flat angles C4'-P-C4' energy: -33.094
flat angles P-C4'-P energy: -22.840
tors. eta vs tors. theta energy: -40.130
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -472.148131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.148131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.805717 (E_RNA)
where:
Base-Base interactions energy: -328.418
where: short stacking energy: -132.788
Base-Backbone interact. energy: -0.492
local terms energy: -143.895394
where:
bonds (distance) C4'-P energy: -22.905
bonds (distance) P-C4' energy: -29.261
flat angles C4'-P-C4' energy: -27.582
flat angles P-C4'-P energy: -25.105
tors. eta vs tors. theta energy: -39.042
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -469.246484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.246484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.004082 (E_RNA)
where:
Base-Base interactions energy: -305.322
where: short stacking energy: -122.242
Base-Backbone interact. energy: -0.583
local terms energy: -164.099099
where:
bonds (distance) C4'-P energy: -33.566
bonds (distance) P-C4' energy: -34.987
flat angles C4'-P-C4' energy: -32.506
flat angles P-C4'-P energy: -22.362
tors. eta vs tors. theta energy: -40.678
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -466.273076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.273076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.452911 (E_RNA)
where:
Base-Base interactions energy: -326.054
where: short stacking energy: -130.313
Base-Backbone interact. energy: 0.571
local terms energy: -141.969702
where:
bonds (distance) C4'-P energy: -28.124
bonds (distance) P-C4' energy: -24.826
flat angles C4'-P-C4' energy: -31.786
flat angles P-C4'-P energy: -17.764
tors. eta vs tors. theta energy: -39.471
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -438.703274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.703274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.836188 (E_RNA)
where:
Base-Base interactions energy: -305.847
where: short stacking energy: -121.707
Base-Backbone interact. energy: -0.076
local terms energy: -133.913549
where:
bonds (distance) C4'-P energy: -25.880
bonds (distance) P-C4' energy: -21.432
flat angles C4'-P-C4' energy: -35.857
flat angles P-C4'-P energy: -13.422
tors. eta vs tors. theta energy: -37.322
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: 1, replica: 7
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -538.414046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.414046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.535871 (E_RNA)
where:
Base-Base interactions energy: -364.535
where: short stacking energy: -146.651
Base-Backbone interact. energy: -0.056
local terms energy: -173.944791
where:
bonds (distance) C4'-P energy: -28.583
bonds (distance) P-C4' energy: -36.762
flat angles C4'-P-C4' energy: -37.564
flat angles P-C4'-P energy: -22.014
tors. eta vs tors. theta energy: -49.022
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: 2, replica: 9
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -528.154173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.154173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.400939 (E_RNA)
where:
Base-Base interactions energy: -365.496
where: short stacking energy: -155.975
Base-Backbone interact. energy: 0.386
local terms energy: -163.290301
where:
bonds (distance) C4'-P energy: -30.811
bonds (distance) P-C4' energy: -35.577
flat angles C4'-P-C4' energy: -31.809
flat angles P-C4'-P energy: -22.433
tors. eta vs tors. theta energy: -42.661
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -518.807695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.807695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.026392 (E_RNA)
where:
Base-Base interactions energy: -350.938
where: short stacking energy: -142.753
Base-Backbone interact. energy: -1.364
local terms energy: -166.724952
where:
bonds (distance) C4'-P energy: -30.632
bonds (distance) P-C4' energy: -33.957
flat angles C4'-P-C4' energy: -36.477
flat angles P-C4'-P energy: -22.858
tors. eta vs tors. theta energy: -42.801
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: 4
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -509.534887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.534887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.402560 (E_RNA)
where:
Base-Base interactions energy: -346.452
where: short stacking energy: -153.646
Base-Backbone interact. energy: -0.900
local terms energy: -163.051253
where:
bonds (distance) C4'-P energy: -30.919
bonds (distance) P-C4' energy: -29.746
flat angles C4'-P-C4' energy: -38.133
flat angles P-C4'-P energy: -23.454
tors. eta vs tors. theta energy: -40.799
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: 1
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -500.565141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.565141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.459624 (E_RNA)
where:
Base-Base interactions energy: -342.332
where: short stacking energy: -137.726
Base-Backbone interact. energy: -0.987
local terms energy: -158.140375
where:
bonds (distance) C4'-P energy: -34.275
bonds (distance) P-C4' energy: -23.172
flat angles C4'-P-C4' energy: -33.334
flat angles P-C4'-P energy: -21.304
tors. eta vs tors. theta energy: -46.055
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -494.738814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.738814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.909316 (E_RNA)
where:
Base-Base interactions energy: -337.305
where: short stacking energy: -141.915
Base-Backbone interact. energy: -0.605
local terms energy: -156.998622
where:
bonds (distance) C4'-P energy: -31.461
bonds (distance) P-C4' energy: -28.876
flat angles C4'-P-C4' energy: -32.680
flat angles P-C4'-P energy: -16.144
tors. eta vs tors. theta energy: -47.837
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: 5
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -477.077194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.077194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.456885 (E_RNA)
where:
Base-Base interactions energy: -327.226
where: short stacking energy: -139.868
Base-Backbone interact. energy: -0.097
local terms energy: -150.133752
where:
bonds (distance) C4'-P energy: -28.972
bonds (distance) P-C4' energy: -27.532
flat angles C4'-P-C4' energy: -29.432
flat angles P-C4'-P energy: -19.381
tors. eta vs tors. theta energy: -44.816
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -474.890301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.890301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.678438 (E_RNA)
where:
Base-Base interactions energy: -326.445
where: short stacking energy: -144.946
Base-Backbone interact. energy: -0.273
local terms energy: -148.961346
where:
bonds (distance) C4'-P energy: -20.363
bonds (distance) P-C4' energy: -28.979
flat angles C4'-P-C4' energy: -35.834
flat angles P-C4'-P energy: -20.368
tors. eta vs tors. theta energy: -43.418
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -446.979781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.979781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.202053 (E_RNA)
where:
Base-Base interactions energy: -301.400
where: short stacking energy: -116.490
Base-Backbone interact. energy: -0.530
local terms energy: -146.271916
where:
bonds (distance) C4'-P energy: -32.518
bonds (distance) P-C4' energy: -30.157
flat angles C4'-P-C4' energy: -26.751
flat angles P-C4'-P energy: -22.946
tors. eta vs tors. theta energy: -33.900
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -415.557108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.557108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.207749 (E_RNA)
where:
Base-Base interactions energy: -285.575
where: short stacking energy: -109.429
Base-Backbone interact. energy: -0.323
local terms energy: -130.309570
where:
bonds (distance) C4'-P energy: -30.041
bonds (distance) P-C4' energy: -26.389
flat angles C4'-P-C4' energy: -25.352
flat angles P-C4'-P energy: -18.106
tors. eta vs tors. theta energy: -30.421
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: 1, replica: 7
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -551.371374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.371374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.843691 (E_RNA)
where:
Base-Base interactions energy: -377.150
where: short stacking energy: -169.180
Base-Backbone interact. energy: -0.626
local terms energy: -174.067516
where:
bonds (distance) C4'-P energy: -33.552
bonds (distance) P-C4' energy: -35.115
flat angles C4'-P-C4' energy: -36.864
flat angles P-C4'-P energy: -21.672
tors. eta vs tors. theta energy: -46.865
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -530.067355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.067355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.551292 (E_RNA)
where:
Base-Base interactions energy: -355.454
where: short stacking energy: -147.858
Base-Backbone interact. energy: 0.109
local terms energy: -175.206557
where:
bonds (distance) C4'-P energy: -35.725
bonds (distance) P-C4' energy: -35.487
flat angles C4'-P-C4' energy: -37.260
flat angles P-C4'-P energy: -22.863
tors. eta vs tors. theta energy: -43.871
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: 4
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -524.962082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.962082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.211429 (E_RNA)
where:
Base-Base interactions energy: -358.877
where: short stacking energy: -145.008
Base-Backbone interact. energy: -0.110
local terms energy: -166.224769
where:
bonds (distance) C4'-P energy: -29.056
bonds (distance) P-C4' energy: -32.048
flat angles C4'-P-C4' energy: -37.187
flat angles P-C4'-P energy: -23.759
tors. eta vs tors. theta energy: -44.174
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -507.535583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.535583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.921518 (E_RNA)
where:
Base-Base interactions energy: -335.403
where: short stacking energy: -136.382
Base-Backbone interact. energy: -0.558
local terms energy: -171.960623
where:
bonds (distance) C4'-P energy: -33.003
bonds (distance) P-C4' energy: -39.212
flat angles C4'-P-C4' energy: -35.215
flat angles P-C4'-P energy: -22.786
tors. eta vs tors. theta energy: -41.744
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: 5, replica: 1
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -505.908648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.908648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.267203 (E_RNA)
where:
Base-Base interactions energy: -344.897
where: short stacking energy: -127.551
Base-Backbone interact. energy: 1.854
local terms energy: -163.224951
where:
bonds (distance) C4'-P energy: -30.674
bonds (distance) P-C4' energy: -36.235
flat angles C4'-P-C4' energy: -31.273
flat angles P-C4'-P energy: -26.079
tors. eta vs tors. theta energy: -38.964
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: 134
Temperature: 1.150000
Total energy: -480.910659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.910659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.325863 (E_RNA)
where:
Base-Base interactions energy: -341.396
where: short stacking energy: -126.012
Base-Backbone interact. energy: -0.497
local terms energy: -139.433648
where:
bonds (distance) C4'-P energy: -29.781
bonds (distance) P-C4' energy: -31.705
flat angles C4'-P-C4' energy: -24.678
flat angles P-C4'-P energy: -21.149
tors. eta vs tors. theta energy: -32.121
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: 2
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -487.156935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.156935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.857415 (E_RNA)
where:
Base-Base interactions energy: -333.782
where: short stacking energy: -137.437
Base-Backbone interact. energy: 1.232
local terms energy: -155.307579
where:
bonds (distance) C4'-P energy: -28.605
bonds (distance) P-C4' energy: -38.023
flat angles C4'-P-C4' energy: -29.448
flat angles P-C4'-P energy: -19.433
tors. eta vs tors. theta energy: -39.799
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: 5
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -454.963002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.963002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.374494 (E_RNA)
where:
Base-Base interactions energy: -314.206
where: short stacking energy: -127.442
Base-Backbone interact. energy: -0.049
local terms energy: -142.119150
where:
bonds (distance) C4'-P energy: -24.691
bonds (distance) P-C4' energy: -32.136
flat angles C4'-P-C4' energy: -29.107
flat angles P-C4'-P energy: -17.892
tors. eta vs tors. theta energy: -38.294
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: 9, replica: 3
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -435.788324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.788324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.180974 (E_RNA)
where:
Base-Base interactions energy: -316.511
where: short stacking energy: -132.421
Base-Backbone interact. energy: -0.242
local terms energy: -119.427386
where:
bonds (distance) C4'-P energy: -15.038
bonds (distance) P-C4' energy: -24.135
flat angles C4'-P-C4' energy: -29.341
flat angles P-C4'-P energy: -17.438
tors. eta vs tors. theta energy: -33.475
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: 8
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -448.142999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.142999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.960304 (E_RNA)
where:
Base-Base interactions energy: -322.549
where: short stacking energy: -126.583
Base-Backbone interact. energy: -0.341
local terms energy: -126.070190
where:
bonds (distance) C4'-P energy: -29.046
bonds (distance) P-C4' energy: -15.998
flat angles C4'-P-C4' energy: -18.832
flat angles P-C4'-P energy: -19.158
tors. eta vs tors. theta energy: -43.036
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: 7
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -548.639178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.639178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.301770 (E_RNA)
where:
Base-Base interactions energy: -371.251
where: short stacking energy: -157.542
Base-Backbone interact. energy: -0.220
local terms energy: -177.830962
where:
bonds (distance) C4'-P energy: -35.437
bonds (distance) P-C4' energy: -36.278
flat angles C4'-P-C4' energy: -38.622
flat angles P-C4'-P energy: -24.429
tors. eta vs tors. theta energy: -43.065
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -528.161115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.161115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.391196 (E_RNA)
where:
Base-Base interactions energy: -358.361
where: short stacking energy: -156.711
Base-Backbone interact. energy: -0.349
local terms energy: -170.681090
where:
bonds (distance) C4'-P energy: -34.761
bonds (distance) P-C4' energy: -34.889
flat angles C4'-P-C4' energy: -34.939
flat angles P-C4'-P energy: -24.195
tors. eta vs tors. theta energy: -41.898
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: 3, replica: 9
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -517.956930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.956930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.930733 (E_RNA)
where:
Base-Base interactions energy: -347.628
where: short stacking energy: -142.054
Base-Backbone interact. energy: -0.045
local terms energy: -171.258051
where:
bonds (distance) C4'-P energy: -38.276
bonds (distance) P-C4' energy: -31.036
flat angles C4'-P-C4' energy: -30.592
flat angles P-C4'-P energy: -28.156
tors. eta vs tors. theta energy: -43.199
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: 135
Temperature: 1.050000
Total energy: -521.245804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.245804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.533960 (E_RNA)
where:
Base-Base interactions energy: -372.547
where: short stacking energy: -150.716
Base-Backbone interact. energy: -0.263
local terms energy: -148.724121
where:
bonds (distance) C4'-P energy: -22.331
bonds (distance) P-C4' energy: -28.676
flat angles C4'-P-C4' energy: -33.480
flat angles P-C4'-P energy: -21.161
tors. eta vs tors. theta energy: -43.076
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: 5, replica: 10
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -490.182448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.182448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.112074 (E_RNA)
where:
Base-Base interactions energy: -327.971
where: short stacking energy: -135.245
Base-Backbone interact. energy: -1.000
local terms energy: -162.140551
where:
bonds (distance) C4'-P energy: -32.790
bonds (distance) P-C4' energy: -35.928
flat angles C4'-P-C4' energy: -37.907
flat angles P-C4'-P energy: -12.104
tors. eta vs tors. theta energy: -43.412
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -483.614745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.614745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.138794 (E_RNA)
where:
Base-Base interactions energy: -335.052
where: short stacking energy: -132.880
Base-Backbone interact. energy: -0.945
local terms energy: -148.141401
where:
bonds (distance) C4'-P energy: -20.020
bonds (distance) P-C4' energy: -32.501
flat angles C4'-P-C4' energy: -37.746
flat angles P-C4'-P energy: -17.198
tors. eta vs tors. theta energy: -40.677
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -476.289239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.289239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.587892 (E_RNA)
where:
Base-Base interactions energy: -323.696
where: short stacking energy: -130.649
Base-Backbone interact. energy: -0.236
local terms energy: -152.655900
where:
bonds (distance) C4'-P energy: -24.108
bonds (distance) P-C4' energy: -29.681
flat angles C4'-P-C4' energy: -33.756
flat angles P-C4'-P energy: -21.744
tors. eta vs tors. theta energy: -43.368
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: 135
Temperature: 1.250000
Total energy: -457.966240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.966240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.231697 (E_RNA)
where:
Base-Base interactions energy: -317.336
where: short stacking energy: -124.890
Base-Backbone interact. energy: -1.291
local terms energy: -140.605049
where:
bonds (distance) C4'-P energy: -22.690
bonds (distance) P-C4' energy: -33.507
flat angles C4'-P-C4' energy: -31.191
flat angles P-C4'-P energy: -19.940
tors. eta vs tors. theta energy: -33.277
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: 9, replica: 3
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -429.629216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.629216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.190580 (E_RNA)
where:
Base-Base interactions energy: -294.962
where: short stacking energy: -113.927
Base-Backbone interact. energy: -0.076
local terms energy: -135.152707
where:
bonds (distance) C4'-P energy: -17.058
bonds (distance) P-C4' energy: -25.837
flat angles C4'-P-C4' energy: -33.386
flat angles P-C4'-P energy: -19.724
tors. eta vs tors. theta energy: -39.147
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: 135
Temperature: 1.350000
Total energy: -440.938308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.938308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.360155 (E_RNA)
where:
Base-Base interactions energy: -293.340
where: short stacking energy: -117.059
Base-Backbone interact. energy: -0.875
local terms energy: -148.145732
where:
bonds (distance) C4'-P energy: -22.728
bonds (distance) P-C4' energy: -26.617
flat angles C4'-P-C4' energy: -37.099
flat angles P-C4'-P energy: -23.118
tors. eta vs tors. theta energy: -38.584
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -534.266564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.266564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.989721 (E_RNA)
where:
Base-Base interactions energy: -371.066
where: short stacking energy: -153.610
Base-Backbone interact. energy: -1.137
local terms energy: -162.786971
where:
bonds (distance) C4'-P energy: -31.198
bonds (distance) P-C4' energy: -33.285
flat angles C4'-P-C4' energy: -32.834
flat angles P-C4'-P energy: -21.087
tors. eta vs tors. theta energy: -44.383
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -539.460233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.460233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.726953 (E_RNA)
where:
Base-Base interactions energy: -364.599
where: short stacking energy: -155.443
Base-Backbone interact. energy: -0.384
local terms energy: -175.744617
where:
bonds (distance) C4'-P energy: -38.636
bonds (distance) P-C4' energy: -39.623
flat angles C4'-P-C4' energy: -29.908
flat angles P-C4'-P energy: -25.914
tors. eta vs tors. theta energy: -41.663
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -521.300438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.300438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.018143 (E_RNA)
where:
Base-Base interactions energy: -356.407
where: short stacking energy: -157.903
Base-Backbone interact. energy: -0.049
local terms energy: -165.562215
where:
bonds (distance) C4'-P energy: -27.361
bonds (distance) P-C4' energy: -30.811
flat angles C4'-P-C4' energy: -39.376
flat angles P-C4'-P energy: -25.155
tors. eta vs tors. theta energy: -42.859
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: 1
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -528.706122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.706122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.714344 (E_RNA)
where:
Base-Base interactions energy: -364.720
where: short stacking energy: -149.637
Base-Backbone interact. energy: -0.604
local terms energy: -164.390510
where:
bonds (distance) C4'-P energy: -35.250
bonds (distance) P-C4' energy: -33.879
flat angles C4'-P-C4' energy: -33.663
flat angles P-C4'-P energy: -22.741
tors. eta vs tors. theta energy: -38.857
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -488.988214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.988214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.568283 (E_RNA)
where:
Base-Base interactions energy: -342.965
where: short stacking energy: -142.667
Base-Backbone interact. energy: -0.130
local terms energy: -146.473910
where:
bonds (distance) C4'-P energy: -29.429
bonds (distance) P-C4' energy: -29.698
flat angles C4'-P-C4' energy: -29.965
flat angles P-C4'-P energy: -21.337
tors. eta vs tors. theta energy: -36.046
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: 2
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -478.596092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.596092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.872893 (E_RNA)
where:
Base-Base interactions energy: -339.040
where: short stacking energy: -112.031
Base-Backbone interact. energy: -0.639
local terms energy: -139.193895
where:
bonds (distance) C4'-P energy: -30.205
bonds (distance) P-C4' energy: -27.663
flat angles C4'-P-C4' energy: -30.843
flat angles P-C4'-P energy: -20.128
tors. eta vs tors. theta energy: -30.355
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -464.399797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.399797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.029267 (E_RNA)
where:
Base-Base interactions energy: -329.905
where: short stacking energy: -126.164
Base-Backbone interact. energy: -0.450
local terms energy: -134.674528
where:
bonds (distance) C4'-P energy: -28.861
bonds (distance) P-C4' energy: -28.346
flat angles C4'-P-C4' energy: -25.610
flat angles P-C4'-P energy: -19.854
tors. eta vs tors. theta energy: -32.003
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -462.227678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.227678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.647150 (E_RNA)
where:
Base-Base interactions energy: -318.122
where: short stacking energy: -129.332
Base-Backbone interact. energy: 0.881
local terms energy: -145.407018
where:
bonds (distance) C4'-P energy: -24.971
bonds (distance) P-C4' energy: -31.743
flat angles C4'-P-C4' energy: -28.530
flat angles P-C4'-P energy: -22.281
tors. eta vs tors. theta energy: -37.882
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -464.744102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.744102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.999541 (E_RNA)
where:
Base-Base interactions energy: -312.962
where: short stacking energy: -123.213
Base-Backbone interact. energy: -0.284
local terms energy: -152.753363
where:
bonds (distance) C4'-P energy: -24.461
bonds (distance) P-C4' energy: -32.503
flat angles C4'-P-C4' energy: -32.256
flat angles P-C4'-P energy: -25.253
tors. eta vs tors. theta energy: -38.281
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -433.919869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.919869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.933415 (E_RNA)
where:
Base-Base interactions energy: -294.192
where: short stacking energy: -117.773
Base-Backbone interact. energy: 0.068
local terms energy: -140.809167
where:
bonds (distance) C4'-P energy: -31.563
bonds (distance) P-C4' energy: -27.150
flat angles C4'-P-C4' energy: -25.565
flat angles P-C4'-P energy: -21.679
tors. eta vs tors. theta energy: -34.853
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: 1, replica: 4
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -536.844582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.844582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.644220 (E_RNA)
where:
Base-Base interactions energy: -371.264
where: short stacking energy: -156.033
Base-Backbone interact. energy: -0.269
local terms energy: -166.111870
where:
bonds (distance) C4'-P energy: -30.887
bonds (distance) P-C4' energy: -34.219
flat angles C4'-P-C4' energy: -35.010
flat angles P-C4'-P energy: -21.523
tors. eta vs tors. theta energy: -44.473
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: 2, replica: 7
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -547.723964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.723964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.832442 (E_RNA)
where:
Base-Base interactions energy: -380.841
where: short stacking energy: -155.710
Base-Backbone interact. energy: -0.513
local terms energy: -166.478490
where:
bonds (distance) C4'-P energy: -29.832
bonds (distance) P-C4' energy: -33.070
flat angles C4'-P-C4' energy: -30.424
flat angles P-C4'-P energy: -22.470
tors. eta vs tors. theta energy: -50.684
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -526.449933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.449933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.377527 (E_RNA)
where:
Base-Base interactions energy: -358.027
where: short stacking energy: -155.493
Base-Backbone interact. energy: -0.478
local terms energy: -168.873374
where:
bonds (distance) C4'-P energy: -23.255
bonds (distance) P-C4' energy: -34.519
flat angles C4'-P-C4' energy: -37.118
flat angles P-C4'-P energy: -26.026
tors. eta vs tors. theta energy: -47.956
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: 4, replica: 10
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -509.712386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.712386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.561005 (E_RNA)
where:
Base-Base interactions energy: -353.629
where: short stacking energy: -144.711
Base-Backbone interact. energy: -1.036
local terms energy: -155.895486
where:
bonds (distance) C4'-P energy: -32.419
bonds (distance) P-C4' energy: -28.746
flat angles C4'-P-C4' energy: -33.582
flat angles P-C4'-P energy: -20.754
tors. eta vs tors. theta energy: -40.394
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -524.358894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.358894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.252861 (E_RNA)
where:
Base-Base interactions energy: -355.352
where: short stacking energy: -139.449
Base-Backbone interact. energy: -0.979
local terms energy: -168.921343
where:
bonds (distance) C4'-P energy: -29.250
bonds (distance) P-C4' energy: -34.690
flat angles C4'-P-C4' energy: -35.967
flat angles P-C4'-P energy: -28.577
tors. eta vs tors. theta energy: -40.438
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -476.708957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.708957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.102927 (E_RNA)
where:
Base-Base interactions energy: -339.703
where: short stacking energy: -135.266
Base-Backbone interact. energy: -0.654
local terms energy: -136.746195
where:
bonds (distance) C4'-P energy: -27.875
bonds (distance) P-C4' energy: -14.289
flat angles C4'-P-C4' energy: -36.454
flat angles P-C4'-P energy: -23.072
tors. eta vs tors. theta energy: -35.057
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: 2
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -471.625236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.625236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.152556 (E_RNA)
where:
Base-Base interactions energy: -342.844
where: short stacking energy: -129.819
Base-Backbone interact. energy: -0.149
local terms energy: -129.159465
where:
bonds (distance) C4'-P energy: -20.378
bonds (distance) P-C4' energy: -19.008
flat angles C4'-P-C4' energy: -27.860
flat angles P-C4'-P energy: -16.877
tors. eta vs tors. theta energy: -45.036
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -467.592891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.592891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.833959 (E_RNA)
where:
Base-Base interactions energy: -324.684
where: short stacking energy: -149.060
Base-Backbone interact. energy: -0.349
local terms energy: -142.801135
where:
bonds (distance) C4'-P energy: -21.109
bonds (distance) P-C4' energy: -36.222
flat angles C4'-P-C4' energy: -30.146
flat angles P-C4'-P energy: -19.410
tors. eta vs tors. theta energy: -35.914
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: 8
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -440.630004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.630004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.070116 (E_RNA)
where:
Base-Base interactions energy: -295.279
where: short stacking energy: -111.486
Base-Backbone interact. energy: -0.616
local terms energy: -145.174824
where:
bonds (distance) C4'-P energy: -35.813
bonds (distance) P-C4' energy: -30.059
flat angles C4'-P-C4' energy: -32.501
flat angles P-C4'-P energy: -15.167
tors. eta vs tors. theta energy: -31.635
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -459.648354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.648354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.983011 (E_RNA)
where:
Base-Base interactions energy: -330.821
where: short stacking energy: -132.822
Base-Backbone interact. energy: -0.129
local terms energy: -129.033119
where:
bonds (distance) C4'-P energy: -27.294
bonds (distance) P-C4' energy: -26.286
flat angles C4'-P-C4' energy: -30.241
flat angles P-C4'-P energy: -12.823
tors. eta vs tors. theta energy: -32.390
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -549.807621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.807621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.298704 (E_RNA)
where:
Base-Base interactions energy: -373.267
where: short stacking energy: -156.214
Base-Backbone interact. energy: -0.349
local terms energy: -176.682952
where:
bonds (distance) C4'-P energy: -37.535
bonds (distance) P-C4' energy: -35.143
flat angles C4'-P-C4' energy: -39.473
flat angles P-C4'-P energy: -19.908
tors. eta vs tors. theta energy: -44.624
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: 2, replica: 7
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -534.632019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.632019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.063990 (E_RNA)
where:
Base-Base interactions energy: -356.726
where: short stacking energy: -156.703
Base-Backbone interact. energy: -0.236
local terms energy: -178.101359
where:
bonds (distance) C4'-P energy: -35.209
bonds (distance) P-C4' energy: -37.892
flat angles C4'-P-C4' energy: -33.364
flat angles P-C4'-P energy: -22.522
tors. eta vs tors. theta energy: -49.115
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: 9
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -524.171570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.171570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.393854 (E_RNA)
where:
Base-Base interactions energy: -349.574
where: short stacking energy: -138.966
Base-Backbone interact. energy: -0.586
local terms energy: -174.233753
where:
bonds (distance) C4'-P energy: -36.841
bonds (distance) P-C4' energy: -36.448
flat angles C4'-P-C4' energy: -36.978
flat angles P-C4'-P energy: -23.677
tors. eta vs tors. theta energy: -40.290
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -512.064865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.064865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.437598 (E_RNA)
where:
Base-Base interactions energy: -354.345
where: short stacking energy: -140.997
Base-Backbone interact. energy: -0.384
local terms energy: -157.708275
where:
bonds (distance) C4'-P energy: -28.454
bonds (distance) P-C4' energy: -26.381
flat angles C4'-P-C4' energy: -35.805
flat angles P-C4'-P energy: -27.797
tors. eta vs tors. theta energy: -39.271
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: 1
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -517.633302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.633302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.184040 (E_RNA)
where:
Base-Base interactions energy: -357.603
where: short stacking energy: -143.402
Base-Backbone interact. energy: -0.805
local terms energy: -159.775325
where:
bonds (distance) C4'-P energy: -24.116
bonds (distance) P-C4' energy: -29.176
flat angles C4'-P-C4' energy: -35.775
flat angles P-C4'-P energy: -26.047
tors. eta vs tors. theta energy: -44.661
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -474.246187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.246187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.276888 (E_RNA)
where:
Base-Base interactions energy: -329.955
where: short stacking energy: -137.225
Base-Backbone interact. energy: 1.272
local terms energy: -146.594594
where:
bonds (distance) C4'-P energy: -27.314
bonds (distance) P-C4' energy: -25.455
flat angles C4'-P-C4' energy: -31.075
flat angles P-C4'-P energy: -21.509
tors. eta vs tors. theta energy: -41.241
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: 7, replica: 6
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -471.481826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.481826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.928143 (E_RNA)
where:
Base-Base interactions energy: -319.371
where: short stacking energy: -135.050
Base-Backbone interact. energy: -0.174
local terms energy: -152.382989
where:
bonds (distance) C4'-P energy: -26.601
bonds (distance) P-C4' energy: -31.409
flat angles C4'-P-C4' energy: -28.666
flat angles P-C4'-P energy: -24.480
tors. eta vs tors. theta energy: -41.227
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -468.649230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.649230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.591006 (E_RNA)
where:
Base-Base interactions energy: -314.222
where: short stacking energy: -120.064
Base-Backbone interact. energy: -0.324
local terms energy: -155.044686
where:
bonds (distance) C4'-P energy: -26.345
bonds (distance) P-C4' energy: -32.721
flat angles C4'-P-C4' energy: -33.839
flat angles P-C4'-P energy: -22.190
tors. eta vs tors. theta energy: -39.949
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -457.015237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.015237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.640302 (E_RNA)
where:
Base-Base interactions energy: -313.506
where: short stacking energy: -135.351
Base-Backbone interact. energy: -0.249
local terms energy: -143.884989
where:
bonds (distance) C4'-P energy: -31.372
bonds (distance) P-C4' energy: -26.341
flat angles C4'-P-C4' energy: -31.789
flat angles P-C4'-P energy: -16.583
tors. eta vs tors. theta energy: -37.799
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -442.418167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.418167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.414122 (E_RNA)
where:
Base-Base interactions energy: -297.827
where: short stacking energy: -119.147
Base-Backbone interact. energy: 0.749
local terms energy: -146.336748
where:
bonds (distance) C4'-P energy: -31.088
bonds (distance) P-C4' energy: -30.127
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -15.362
tors. eta vs tors. theta energy: -40.391
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: 1, replica: 4
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -565.384916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.384916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.204218 (E_RNA)
where:
Base-Base interactions energy: -387.981
where: short stacking energy: -159.604
Base-Backbone interact. energy: -0.323
local terms energy: -177.899813
where:
bonds (distance) C4'-P energy: -35.793
bonds (distance) P-C4' energy: -27.658
flat angles C4'-P-C4' energy: -40.808
flat angles P-C4'-P energy: -24.624
tors. eta vs tors. theta energy: -49.017
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: 2, replica: 9
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -533.280285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.280285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.709440 (E_RNA)
where:
Base-Base interactions energy: -360.496
where: short stacking energy: -148.393
Base-Backbone interact. energy: -0.409
local terms energy: -172.804501
where:
bonds (distance) C4'-P energy: -36.193
bonds (distance) P-C4' energy: -32.199
flat angles C4'-P-C4' energy: -33.722
flat angles P-C4'-P energy: -24.365
tors. eta vs tors. theta energy: -46.325
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -530.076675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.076675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.621077 (E_RNA)
where:
Base-Base interactions energy: -373.363
where: short stacking energy: -149.549
Base-Backbone interact. energy: -0.310
local terms energy: -156.948566
where:
bonds (distance) C4'-P energy: -25.826
bonds (distance) P-C4' energy: -32.923
flat angles C4'-P-C4' energy: -28.714
flat angles P-C4'-P energy: -22.446
tors. eta vs tors. theta energy: -47.039
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -520.906992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.906992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.964830 (E_RNA)
where:
Base-Base interactions energy: -364.936
where: short stacking energy: -143.348
Base-Backbone interact. energy: -0.870
local terms energy: -155.158769
where:
bonds (distance) C4'-P energy: -30.840
bonds (distance) P-C4' energy: -31.307
flat angles C4'-P-C4' energy: -32.696
flat angles P-C4'-P energy: -24.685
tors. eta vs tors. theta energy: -35.631
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: 1
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -519.569760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.569760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.108559 (E_RNA)
where:
Base-Base interactions energy: -353.473
where: short stacking energy: -138.607
Base-Backbone interact. energy: -0.949
local terms energy: -165.687272
where:
bonds (distance) C4'-P energy: -32.177
bonds (distance) P-C4' energy: -30.339
flat angles C4'-P-C4' energy: -38.277
flat angles P-C4'-P energy: -26.899
tors. eta vs tors. theta energy: -37.995
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -488.875397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.875397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.165849 (E_RNA)
where:
Base-Base interactions energy: -336.848
where: short stacking energy: -134.938
Base-Backbone interact. energy: -1.268
local terms energy: -152.049647
where:
bonds (distance) C4'-P energy: -25.574
bonds (distance) P-C4' energy: -34.368
flat angles C4'-P-C4' energy: -36.949
flat angles P-C4'-P energy: -20.566
tors. eta vs tors. theta energy: -34.593
Dist. restrs. and SS energy: 1.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -474.816474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.816474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.372125 (E_RNA)
where:
Base-Base interactions energy: -336.443
where: short stacking energy: -131.948
Base-Backbone interact. energy: 0.636
local terms energy: -139.565924
where:
bonds (distance) C4'-P energy: -23.239
bonds (distance) P-C4' energy: -29.021
flat angles C4'-P-C4' energy: -31.266
flat angles P-C4'-P energy: -18.295
tors. eta vs tors. theta energy: -37.744
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -474.649717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.649717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.113968 (E_RNA)
where:
Base-Base interactions energy: -337.284
where: short stacking energy: -134.960
Base-Backbone interact. energy: -0.278
local terms energy: -137.551728
where:
bonds (distance) C4'-P energy: -25.018
bonds (distance) P-C4' energy: -19.300
flat angles C4'-P-C4' energy: -35.995
flat angles P-C4'-P energy: -22.895
tors. eta vs tors. theta energy: -34.344
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -429.350158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.350158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.157994 (E_RNA)
where:
Base-Base interactions energy: -303.505
where: short stacking energy: -114.981
Base-Backbone interact. energy: -0.325
local terms energy: -126.328474
where:
bonds (distance) C4'-P energy: -31.184
bonds (distance) P-C4' energy: -32.117
flat angles C4'-P-C4' energy: -28.126
flat angles P-C4'-P energy: -11.602
tors. eta vs tors. theta energy: -23.299
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: 8
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -443.708450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.708450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.370500 (E_RNA)
where:
Base-Base interactions energy: -298.179
where: short stacking energy: -120.776
Base-Backbone interact. energy: -1.095
local terms energy: -145.097306
where:
bonds (distance) C4'-P energy: -29.968
bonds (distance) P-C4' energy: -32.444
flat angles C4'-P-C4' energy: -28.816
flat angles P-C4'-P energy: -18.744
tors. eta vs tors. theta energy: -35.126
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -563.467410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.467410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.512621 (E_RNA)
where:
Base-Base interactions energy: -385.931
where: short stacking energy: -147.176
Base-Backbone interact. energy: -0.136
local terms energy: -178.445517
where:
bonds (distance) C4'-P energy: -31.416
bonds (distance) P-C4' energy: -40.953
flat angles C4'-P-C4' energy: -38.769
flat angles P-C4'-P energy: -22.032
tors. eta vs tors. theta energy: -45.276
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: 2, replica: 9
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -528.951672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.951672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.050260 (E_RNA)
where:
Base-Base interactions energy: -357.397
where: short stacking energy: -160.846
Base-Backbone interact. energy: -0.104
local terms energy: -172.549086
where:
bonds (distance) C4'-P energy: -31.342
bonds (distance) P-C4' energy: -30.808
flat angles C4'-P-C4' energy: -39.983
flat angles P-C4'-P energy: -23.654
tors. eta vs tors. theta energy: -46.762
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -504.151674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.151674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.877880 (E_RNA)
where:
Base-Base interactions energy: -347.232
where: short stacking energy: -149.530
Base-Backbone interact. energy: 1.995
local terms energy: -159.640025
where:
bonds (distance) C4'-P energy: -35.397
bonds (distance) P-C4' energy: -28.325
flat angles C4'-P-C4' energy: -33.038
flat angles P-C4'-P energy: -22.838
tors. eta vs tors. theta energy: -40.042
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: 7
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -520.630467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.630467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.091604 (E_RNA)
where:
Base-Base interactions energy: -346.592
where: short stacking energy: -146.343
Base-Backbone interact. energy: -0.294
local terms energy: -174.205659
where:
bonds (distance) C4'-P energy: -32.972
bonds (distance) P-C4' energy: -36.709
flat angles C4'-P-C4' energy: -36.359
flat angles P-C4'-P energy: -18.449
tors. eta vs tors. theta energy: -49.717
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: 1
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -513.905290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.905290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.495042 (E_RNA)
where:
Base-Base interactions energy: -357.617
where: short stacking energy: -138.945
Base-Backbone interact. energy: 0.042
local terms energy: -156.919393
where:
bonds (distance) C4'-P energy: -25.393
bonds (distance) P-C4' energy: -33.334
flat angles C4'-P-C4' energy: -33.815
flat angles P-C4'-P energy: -23.759
tors. eta vs tors. theta energy: -40.619
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: 6
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -491.973381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.973381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.452938 (E_RNA)
where:
Base-Base interactions energy: -328.621
where: short stacking energy: -138.100
Base-Backbone interact. energy: -0.269
local terms energy: -163.562994
where:
bonds (distance) C4'-P energy: -29.428
bonds (distance) P-C4' energy: -31.522
flat angles C4'-P-C4' energy: -36.149
flat angles P-C4'-P energy: -23.519
tors. eta vs tors. theta energy: -42.944
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -473.289016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.289016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.231880 (E_RNA)
where:
Base-Base interactions energy: -327.849
where: short stacking energy: -130.257
Base-Backbone interact. energy: -0.510
local terms energy: -145.873467
where:
bonds (distance) C4'-P energy: -30.571
bonds (distance) P-C4' energy: -28.384
flat angles C4'-P-C4' energy: -35.447
flat angles P-C4'-P energy: -17.037
tors. eta vs tors. theta energy: -34.435
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: 8, replica: 3
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -479.532042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.532042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.973401 (E_RNA)
where:
Base-Base interactions energy: -332.671
where: short stacking energy: -146.431
Base-Backbone interact. energy: -0.135
local terms energy: -147.167426
where:
bonds (distance) C4'-P energy: -26.420
bonds (distance) P-C4' energy: -33.193
flat angles C4'-P-C4' energy: -30.038
flat angles P-C4'-P energy: -18.526
tors. eta vs tors. theta energy: -38.990
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -435.237451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.237451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.944998 (E_RNA)
where:
Base-Base interactions energy: -315.972
where: short stacking energy: -123.998
Base-Backbone interact. energy: -0.198
local terms energy: -119.775158
where:
bonds (distance) C4'-P energy: -27.922
bonds (distance) P-C4' energy: -24.572
flat angles C4'-P-C4' energy: -19.084
flat angles P-C4'-P energy: -14.153
tors. eta vs tors. theta energy: -34.044
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -420.997770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.997770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.873802 (E_RNA)
where:
Base-Base interactions energy: -285.255
where: short stacking energy: -102.848
Base-Backbone interact. energy: -0.314
local terms energy: -136.304782
where:
bonds (distance) C4'-P energy: -31.358
bonds (distance) P-C4' energy: -20.996
flat angles C4'-P-C4' energy: -29.940
flat angles P-C4'-P energy: -24.918
tors. eta vs tors. theta energy: -29.092
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -547.598342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.598342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.255792 (E_RNA)
where:
Base-Base interactions energy: -371.861
where: short stacking energy: -143.088
Base-Backbone interact. energy: -0.349
local terms energy: -176.045950
where:
bonds (distance) C4'-P energy: -36.778
bonds (distance) P-C4' energy: -38.621
flat angles C4'-P-C4' energy: -35.229
flat angles P-C4'-P energy: -25.620
tors. eta vs tors. theta energy: -39.798
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -526.703433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.703433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.122052 (E_RNA)
where:
Base-Base interactions energy: -361.197
where: short stacking energy: -140.070
Base-Backbone interact. energy: -0.431
local terms energy: -165.493887
where:
bonds (distance) C4'-P energy: -36.214
bonds (distance) P-C4' energy: -33.809
flat angles C4'-P-C4' energy: -33.782
flat angles P-C4'-P energy: -24.259
tors. eta vs tors. theta energy: -37.429
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -525.419445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.419445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.659701 (E_RNA)
where:
Base-Base interactions energy: -355.622
where: short stacking energy: -153.498
Base-Backbone interact. energy: -0.774
local terms energy: -169.263998
where:
bonds (distance) C4'-P energy: -28.795
bonds (distance) P-C4' energy: -37.879
flat angles C4'-P-C4' energy: -36.730
flat angles P-C4'-P energy: -21.527
tors. eta vs tors. theta energy: -44.334
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: 7
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -516.714630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.714630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.105992 (E_RNA)
where:
Base-Base interactions energy: -356.529
where: short stacking energy: -158.393
Base-Backbone interact. energy: 2.690
local terms energy: -163.266485
where:
bonds (distance) C4'-P energy: -34.613
bonds (distance) P-C4' energy: -31.284
flat angles C4'-P-C4' energy: -31.589
flat angles P-C4'-P energy: -22.178
tors. eta vs tors. theta energy: -43.603
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: 1
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -514.685466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.685466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.819668 (E_RNA)
where:
Base-Base interactions energy: -360.643
where: short stacking energy: -148.964
Base-Backbone interact. energy: -0.648
local terms energy: -154.529386
where:
bonds (distance) C4'-P energy: -25.798
bonds (distance) P-C4' energy: -33.446
flat angles C4'-P-C4' energy: -31.409
flat angles P-C4'-P energy: -17.419
tors. eta vs tors. theta energy: -46.458
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -485.079181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.079181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.186321 (E_RNA)
where:
Base-Base interactions energy: -341.213
where: short stacking energy: -140.718
Base-Backbone interact. energy: -0.261
local terms energy: -144.711446
where:
bonds (distance) C4'-P energy: -25.772
bonds (distance) P-C4' energy: -23.380
flat angles C4'-P-C4' energy: -32.305
flat angles P-C4'-P energy: -20.026
tors. eta vs tors. theta energy: -43.229
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: 7, replica: 6
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -492.553259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.553259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.641071 (E_RNA)
where:
Base-Base interactions energy: -343.440
where: short stacking energy: -136.115
Base-Backbone interact. energy: -0.796
local terms energy: -149.404501
where:
bonds (distance) C4'-P energy: -29.544
bonds (distance) P-C4' energy: -28.056
flat angles C4'-P-C4' energy: -28.254
flat angles P-C4'-P energy: -23.187
tors. eta vs tors. theta energy: -40.363
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -470.907005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.907005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.694904 (E_RNA)
where:
Base-Base interactions energy: -328.054
where: short stacking energy: -140.706
Base-Backbone interact. energy: -0.712
local terms energy: -142.928562
where:
bonds (distance) C4'-P energy: -26.782
bonds (distance) P-C4' energy: -26.436
flat angles C4'-P-C4' energy: -31.531
flat angles P-C4'-P energy: -22.962
tors. eta vs tors. theta energy: -35.218
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -443.738118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.738118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.163087 (E_RNA)
where:
Base-Base interactions energy: -301.993
where: short stacking energy: -115.398
Base-Backbone interact. energy: 1.245
local terms energy: -143.414676
where:
bonds (distance) C4'-P energy: -30.774
bonds (distance) P-C4' energy: -29.432
flat angles C4'-P-C4' energy: -28.174
flat angles P-C4'-P energy: -19.617
tors. eta vs tors. theta energy: -35.418
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: 8
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -432.627722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.627722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.661425 (E_RNA)
where:
Base-Base interactions energy: -299.538
where: short stacking energy: -118.636
Base-Backbone interact. energy: -0.366
local terms energy: -133.756673
where:
bonds (distance) C4'-P energy: -16.845
bonds (distance) P-C4' energy: -29.959
flat angles C4'-P-C4' energy: -30.215
flat angles P-C4'-P energy: -17.311
tors. eta vs tors. theta energy: -39.426
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: 1, replica: 4
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -555.250977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.250977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.190196 (E_RNA)
where:
Base-Base interactions energy: -373.794
where: short stacking energy: -156.180
Base-Backbone interact. energy: -0.117
local terms energy: -182.278794
where:
bonds (distance) C4'-P energy: -39.265
bonds (distance) P-C4' energy: -38.109
flat angles C4'-P-C4' energy: -36.013
flat angles P-C4'-P energy: -23.159
tors. eta vs tors. theta energy: -45.734
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: 2, replica: 9
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -531.033878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.033878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.195329 (E_RNA)
where:
Base-Base interactions energy: -369.185
where: short stacking energy: -160.062
Base-Backbone interact. energy: -0.419
local terms energy: -161.591575
where:
bonds (distance) C4'-P energy: -32.839
bonds (distance) P-C4' energy: -24.454
flat angles C4'-P-C4' energy: -33.020
flat angles P-C4'-P energy: -27.837
tors. eta vs tors. theta energy: -43.441
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -539.897446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.897446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.596573 (E_RNA)
where:
Base-Base interactions energy: -362.405
where: short stacking energy: -155.171
Base-Backbone interact. energy: -0.989
local terms energy: -177.203008
where:
bonds (distance) C4'-P energy: -33.576
bonds (distance) P-C4' energy: -33.241
flat angles C4'-P-C4' energy: -34.216
flat angles P-C4'-P energy: -27.041
tors. eta vs tors. theta energy: -49.130
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -521.713058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.713058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.033876 (E_RNA)
where:
Base-Base interactions energy: -357.155
where: short stacking energy: -150.719
Base-Backbone interact. energy: -0.185
local terms energy: -164.693908
where:
bonds (distance) C4'-P energy: -35.150
bonds (distance) P-C4' energy: -21.937
flat angles C4'-P-C4' energy: -38.614
flat angles P-C4'-P energy: -18.956
tors. eta vs tors. theta energy: -50.037
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -515.692593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.692593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.068713 (E_RNA)
where:
Base-Base interactions energy: -357.411
where: short stacking energy: -151.541
Base-Backbone interact. energy: 4.171
local terms energy: -162.828107
where:
bonds (distance) C4'-P energy: -29.190
bonds (distance) P-C4' energy: -30.024
flat angles C4'-P-C4' energy: -36.127
flat angles P-C4'-P energy: -24.231
tors. eta vs tors. theta energy: -43.257
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -485.915855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.915855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.172273 (E_RNA)
where:
Base-Base interactions energy: -333.955
where: short stacking energy: -138.641
Base-Backbone interact. energy: -0.594
local terms energy: -151.623971
where:
bonds (distance) C4'-P energy: -25.724
bonds (distance) P-C4' energy: -32.662
flat angles C4'-P-C4' energy: -34.267
flat angles P-C4'-P energy: -19.093
tors. eta vs tors. theta energy: -39.879
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: 6
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -475.463039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.463039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.384465 (E_RNA)
where:
Base-Base interactions energy: -325.042
where: short stacking energy: -130.345
Base-Backbone interact. energy: -0.421
local terms energy: -150.920746
where:
bonds (distance) C4'-P energy: -24.859
bonds (distance) P-C4' energy: -29.550
flat angles C4'-P-C4' energy: -28.272
flat angles P-C4'-P energy: -24.166
tors. eta vs tors. theta energy: -44.074
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: 3
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -462.677274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.677274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.769462 (E_RNA)
where:
Base-Base interactions energy: -331.080
where: short stacking energy: -124.127
Base-Backbone interact. energy: -0.372
local terms energy: -131.317102
where:
bonds (distance) C4'-P energy: -27.562
bonds (distance) P-C4' energy: -32.308
flat angles C4'-P-C4' energy: -25.483
flat angles P-C4'-P energy: -12.851
tors. eta vs tors. theta energy: -33.113
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: 2
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -460.007237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.007237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.713457 (E_RNA)
where:
Base-Base interactions energy: -316.697
where: short stacking energy: -137.701
Base-Backbone interact. energy: -0.283
local terms energy: -143.733541
where:
bonds (distance) C4'-P energy: -30.317
bonds (distance) P-C4' energy: -22.365
flat angles C4'-P-C4' energy: -32.368
flat angles P-C4'-P energy: -16.208
tors. eta vs tors. theta energy: -42.476
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -441.928407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.928407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.157452 (E_RNA)
where:
Base-Base interactions energy: -289.643
where: short stacking energy: -113.635
Base-Backbone interact. energy: -0.392
local terms energy: -153.122587
where:
bonds (distance) C4'-P energy: -35.672
bonds (distance) P-C4' energy: -35.977
flat angles C4'-P-C4' energy: -25.381
flat angles P-C4'-P energy: -21.609
tors. eta vs tors. theta energy: -34.484
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -547.886273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.886273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.252797 (E_RNA)
where:
Base-Base interactions energy: -378.968
where: short stacking energy: -146.274
Base-Backbone interact. energy: -0.579
local terms energy: -168.705768
where:
bonds (distance) C4'-P energy: -24.811
bonds (distance) P-C4' energy: -38.769
flat angles C4'-P-C4' energy: -34.802
flat angles P-C4'-P energy: -29.876
tors. eta vs tors. theta energy: -40.447
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: 7
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -543.505017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.505017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.957271 (E_RNA)
where:
Base-Base interactions energy: -357.809
where: short stacking energy: -162.747
Base-Backbone interact. energy: -0.777
local terms energy: -185.371573
where:
bonds (distance) C4'-P energy: -32.087
bonds (distance) P-C4' energy: -33.442
flat angles C4'-P-C4' energy: -40.840
flat angles P-C4'-P energy: -29.811
tors. eta vs tors. theta energy: -49.192
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -512.061364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.061364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.440215 (E_RNA)
where:
Base-Base interactions energy: -356.348
where: short stacking energy: -150.132
Base-Backbone interact. energy: -0.721
local terms energy: -155.371480
where:
bonds (distance) C4'-P energy: -25.825
bonds (distance) P-C4' energy: -31.644
flat angles C4'-P-C4' energy: -31.639
flat angles P-C4'-P energy: -18.999
tors. eta vs tors. theta energy: -47.265
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -520.509198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.509198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.264807 (E_RNA)
where:
Base-Base interactions energy: -359.155
where: short stacking energy: -143.981
Base-Backbone interact. energy: -0.109
local terms energy: -162.000968
where:
bonds (distance) C4'-P energy: -22.463
bonds (distance) P-C4' energy: -34.848
flat angles C4'-P-C4' energy: -36.133
flat angles P-C4'-P energy: -25.992
tors. eta vs tors. theta energy: -42.565
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -511.087205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.087205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.505866 (E_RNA)
where:
Base-Base interactions energy: -353.332
where: short stacking energy: -142.309
Base-Backbone interact. energy: -0.050
local terms energy: -158.123471
where:
bonds (distance) C4'-P energy: -27.096
bonds (distance) P-C4' energy: -30.839
flat angles C4'-P-C4' energy: -34.062
flat angles P-C4'-P energy: -31.376
tors. eta vs tors. theta energy: -34.750
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -495.245340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.245340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.982399 (E_RNA)
where:
Base-Base interactions energy: -347.363
where: short stacking energy: -154.491
Base-Backbone interact. energy: -0.021
local terms energy: -148.598734
where:
bonds (distance) C4'-P energy: -25.334
bonds (distance) P-C4' energy: -28.649
flat angles C4'-P-C4' energy: -31.267
flat angles P-C4'-P energy: -18.244
tors. eta vs tors. theta energy: -45.105
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -465.056429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.056429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.291632 (E_RNA)
where:
Base-Base interactions energy: -307.651
where: short stacking energy: -121.182
Base-Backbone interact. energy: -0.577
local terms energy: -158.063353
where:
bonds (distance) C4'-P energy: -29.031
bonds (distance) P-C4' energy: -33.921
flat angles C4'-P-C4' energy: -28.363
flat angles P-C4'-P energy: -26.395
tors. eta vs tors. theta energy: -40.353
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: 8, replica: 2
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -460.108406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.108406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.367404 (E_RNA)
where:
Base-Base interactions energy: -314.837
where: short stacking energy: -126.447
Base-Backbone interact. energy: -0.761
local terms energy: -144.769654
where:
bonds (distance) C4'-P energy: -29.895
bonds (distance) P-C4' energy: -20.791
flat angles C4'-P-C4' energy: -35.460
flat angles P-C4'-P energy: -21.664
tors. eta vs tors. theta energy: -36.959
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: 3
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -446.972351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.972351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.793793 (E_RNA)
where:
Base-Base interactions energy: -325.781
where: short stacking energy: -127.321
Base-Backbone interact. energy: -1.387
local terms energy: -120.625899
where:
bonds (distance) C4'-P energy: -25.536
bonds (distance) P-C4' energy: -15.156
flat angles C4'-P-C4' energy: -29.345
flat angles P-C4'-P energy: -13.463
tors. eta vs tors. theta energy: -37.127
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -444.310881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.310881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.689390 (E_RNA)
where:
Base-Base interactions energy: -290.541
where: short stacking energy: -106.846
Base-Backbone interact. energy: -0.175
local terms energy: -153.973121
where:
bonds (distance) C4'-P energy: -33.711
bonds (distance) P-C4' energy: -27.700
flat angles C4'-P-C4' energy: -34.038
flat angles P-C4'-P energy: -24.026
tors. eta vs tors. theta energy: -34.498
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -559.303791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.303791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.849896 (E_RNA)
where:
Base-Base interactions energy: -391.875
where: short stacking energy: -152.866
Base-Backbone interact. energy: -0.424
local terms energy: -167.550841
where:
bonds (distance) C4'-P energy: -29.991
bonds (distance) P-C4' energy: -35.451
flat angles C4'-P-C4' energy: -38.195
flat angles P-C4'-P energy: -21.724
tors. eta vs tors. theta energy: -42.191
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: 7
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -548.072375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.072375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.372971 (E_RNA)
where:
Base-Base interactions energy: -366.446
where: short stacking energy: -152.384
Base-Backbone interact. energy: -0.283
local terms energy: -181.643459
where:
bonds (distance) C4'-P energy: -30.256
bonds (distance) P-C4' energy: -41.112
flat angles C4'-P-C4' energy: -38.531
flat angles P-C4'-P energy: -26.261
tors. eta vs tors. theta energy: -45.484
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -540.960259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.960259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.262648 (E_RNA)
where:
Base-Base interactions energy: -365.150
where: short stacking energy: -145.572
Base-Backbone interact. energy: -1.409
local terms energy: -174.702988
where:
bonds (distance) C4'-P energy: -28.207
bonds (distance) P-C4' energy: -33.062
flat angles C4'-P-C4' energy: -38.864
flat angles P-C4'-P energy: -27.552
tors. eta vs tors. theta energy: -47.018
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -516.493920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.493920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.857043 (E_RNA)
where:
Base-Base interactions energy: -368.241
where: short stacking energy: -152.420
Base-Backbone interact. energy: -0.466
local terms energy: -148.149203
where:
bonds (distance) C4'-P energy: -22.325
bonds (distance) P-C4' energy: -28.623
flat angles C4'-P-C4' energy: -38.671
flat angles P-C4'-P energy: -15.483
tors. eta vs tors. theta energy: -43.047
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -496.237973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.237973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.412383 (E_RNA)
where:
Base-Base interactions energy: -342.510
where: short stacking energy: -139.415
Base-Backbone interact. energy: -0.004
local terms energy: -154.898804
where:
bonds (distance) C4'-P energy: -28.565
bonds (distance) P-C4' energy: -27.683
flat angles C4'-P-C4' energy: -38.145
flat angles P-C4'-P energy: -19.726
tors. eta vs tors. theta energy: -40.780
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: 10
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -479.056657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.056657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.411188 (E_RNA)
where:
Base-Base interactions energy: -324.618
where: short stacking energy: -123.369
Base-Backbone interact. energy: -1.847
local terms energy: -152.946249
where:
bonds (distance) C4'-P energy: -26.929
bonds (distance) P-C4' energy: -28.090
flat angles C4'-P-C4' energy: -35.521
flat angles P-C4'-P energy: -24.222
tors. eta vs tors. theta energy: -38.185
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: 2
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -491.564632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.564632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.692359 (E_RNA)
where:
Base-Base interactions energy: -340.116
where: short stacking energy: -144.655
Base-Backbone interact. energy: -1.215
local terms energy: -151.360721
where:
bonds (distance) C4'-P energy: -28.869
bonds (distance) P-C4' energy: -22.445
flat angles C4'-P-C4' energy: -33.608
flat angles P-C4'-P energy: -24.364
tors. eta vs tors. theta energy: -42.075
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -472.695502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.695502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.661371 (E_RNA)
where:
Base-Base interactions energy: -328.639
where: short stacking energy: -135.125
Base-Backbone interact. energy: -0.773
local terms energy: -144.249443
where:
bonds (distance) C4'-P energy: -24.398
bonds (distance) P-C4' energy: -39.971
flat angles C4'-P-C4' energy: -29.065
flat angles P-C4'-P energy: -12.928
tors. eta vs tors. theta energy: -37.888
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -455.155275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.155275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.692080 (E_RNA)
where:
Base-Base interactions energy: -307.790
where: short stacking energy: -119.726
Base-Backbone interact. energy: 0.677
local terms energy: -148.578580
where:
bonds (distance) C4'-P energy: -26.731
bonds (distance) P-C4' energy: -40.314
flat angles C4'-P-C4' energy: -26.441
flat angles P-C4'-P energy: -19.804
tors. eta vs tors. theta energy: -35.289
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -443.769428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.769428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.530647 (E_RNA)
where:
Base-Base interactions energy: -308.683
where: short stacking energy: -126.410
Base-Backbone interact. energy: 0.838
local terms energy: -136.685697
where:
bonds (distance) C4'-P energy: -24.589
bonds (distance) P-C4' energy: -23.654
flat angles C4'-P-C4' energy: -32.140
flat angles P-C4'-P energy: -21.310
tors. eta vs tors. theta energy: -34.992
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -556.235475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.235475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.608822 (E_RNA)
where:
Base-Base interactions energy: -382.989
where: short stacking energy: -152.197
Base-Backbone interact. energy: -0.399
local terms energy: -173.220457
where:
bonds (distance) C4'-P energy: -31.672
bonds (distance) P-C4' energy: -37.624
flat angles C4'-P-C4' energy: -34.912
flat angles P-C4'-P energy: -22.890
tors. eta vs tors. theta energy: -46.123
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -549.552340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.552340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.924350 (E_RNA)
where:
Base-Base interactions energy: -376.695
where: short stacking energy: -166.590
Base-Backbone interact. energy: -0.272
local terms energy: -172.957336
where:
bonds (distance) C4'-P energy: -30.291
bonds (distance) P-C4' energy: -34.770
flat angles C4'-P-C4' energy: -35.296
flat angles P-C4'-P energy: -21.029
tors. eta vs tors. theta energy: -51.573
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: 1
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -527.223519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.223519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.572016 (E_RNA)
where:
Base-Base interactions energy: -358.156
where: short stacking energy: -141.336
Base-Backbone interact. energy: -0.211
local terms energy: -169.205648
where:
bonds (distance) C4'-P energy: -34.265
bonds (distance) P-C4' energy: -29.417
flat angles C4'-P-C4' energy: -36.398
flat angles P-C4'-P energy: -26.151
tors. eta vs tors. theta energy: -42.973
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: 145
Temperature: 1.050000
Total energy: -507.575117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.575117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.806075 (E_RNA)
where:
Base-Base interactions energy: -359.468
where: short stacking energy: -153.294
Base-Backbone interact. energy: -0.171
local terms energy: -148.166227
where:
bonds (distance) C4'-P energy: -29.723
bonds (distance) P-C4' energy: -24.361
flat angles C4'-P-C4' energy: -36.124
flat angles P-C4'-P energy: -15.964
tors. eta vs tors. theta energy: -41.995
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: 145
Temperature: 1.100000
Total energy: -496.372420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.372420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.834656 (E_RNA)
where:
Base-Base interactions energy: -347.824
where: short stacking energy: -150.467
Base-Backbone interact. energy: 0.830
local terms energy: -149.840971
where:
bonds (distance) C4'-P energy: -21.578
bonds (distance) P-C4' energy: -31.014
flat angles C4'-P-C4' energy: -33.490
flat angles P-C4'-P energy: -17.393
tors. eta vs tors. theta energy: -46.366
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: 6, replica: 10
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -506.209566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.209566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.928371 (E_RNA)
where:
Base-Base interactions energy: -350.526
where: short stacking energy: -153.193
Base-Backbone interact. energy: -0.476
local terms energy: -155.926398
where:
bonds (distance) C4'-P energy: -23.137
bonds (distance) P-C4' energy: -29.973
flat angles C4'-P-C4' energy: -29.851
flat angles P-C4'-P energy: -25.055
tors. eta vs tors. theta energy: -47.911
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: 7, replica: 2
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -466.785084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.785084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.429331 (E_RNA)
where:
Base-Base interactions energy: -311.466
where: short stacking energy: -131.910
Base-Backbone interact. energy: -0.186
local terms energy: -155.777712
where:
bonds (distance) C4'-P energy: -29.678
bonds (distance) P-C4' energy: -32.663
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -22.545
tors. eta vs tors. theta energy: -39.402
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -470.556534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.556534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.198987 (E_RNA)
where:
Base-Base interactions energy: -329.917
where: short stacking energy: -130.866
Base-Backbone interact. energy: -1.461
local terms energy: -139.821518
where:
bonds (distance) C4'-P energy: -26.211
bonds (distance) P-C4' energy: -34.032
flat angles C4'-P-C4' energy: -30.885
flat angles P-C4'-P energy: -14.809
tors. eta vs tors. theta energy: -33.883
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -480.010209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.010209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.321165 (E_RNA)
where:
Base-Base interactions energy: -333.337
where: short stacking energy: -132.669
Base-Backbone interact. energy: -0.331
local terms energy: -147.653130
where:
bonds (distance) C4'-P energy: -32.961
bonds (distance) P-C4' energy: -29.304
flat angles C4'-P-C4' energy: -29.075
flat angles P-C4'-P energy: -18.873
tors. eta vs tors. theta energy: -37.440
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -427.265862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.265862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.021357 (E_RNA)
where:
Base-Base interactions energy: -297.264
where: short stacking energy: -115.526
Base-Backbone interact. energy: 3.887
local terms energy: -134.644059
where:
bonds (distance) C4'-P energy: -25.481
bonds (distance) P-C4' energy: -23.110
flat angles C4'-P-C4' energy: -33.928
flat angles P-C4'-P energy: -20.734
tors. eta vs tors. theta energy: -31.390
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: 7
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -558.233314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.233314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.650651 (E_RNA)
where:
Base-Base interactions energy: -384.627
where: short stacking energy: -152.506
Base-Backbone interact. energy: -1.214
local terms energy: -172.809298
where:
bonds (distance) C4'-P energy: -35.860
bonds (distance) P-C4' energy: -34.346
flat angles C4'-P-C4' energy: -34.475
flat angles P-C4'-P energy: -25.574
tors. eta vs tors. theta energy: -42.554
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -559.662172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.662172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.925855 (E_RNA)
where:
Base-Base interactions energy: -379.097
where: short stacking energy: -147.937
Base-Backbone interact. energy: 0.349
local terms energy: -181.177619
where:
bonds (distance) C4'-P energy: -34.426
bonds (distance) P-C4' energy: -34.601
flat angles C4'-P-C4' energy: -37.195
flat angles P-C4'-P energy: -28.652
tors. eta vs tors. theta energy: -46.304
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: 3, replica: 6
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -526.559701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.559701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.340110 (E_RNA)
where:
Base-Base interactions energy: -362.818
where: short stacking energy: -156.290
Base-Backbone interact. energy: 0.556
local terms energy: -165.077741
where:
bonds (distance) C4'-P energy: -29.669
bonds (distance) P-C4' energy: -33.207
flat angles C4'-P-C4' energy: -31.800
flat angles P-C4'-P energy: -25.754
tors. eta vs tors. theta energy: -44.649
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: 4, replica: 1
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -529.781379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.781379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.612081 (E_RNA)
where:
Base-Base interactions energy: -363.314
where: short stacking energy: -146.820
Base-Backbone interact. energy: 0.247
local terms energy: -167.544476
where:
bonds (distance) C4'-P energy: -31.655
bonds (distance) P-C4' energy: -31.773
flat angles C4'-P-C4' energy: -34.143
flat angles P-C4'-P energy: -23.396
tors. eta vs tors. theta energy: -46.577
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: 5, replica: 9
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -492.780071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.780071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.675806 (E_RNA)
where:
Base-Base interactions energy: -332.839
where: short stacking energy: -135.554
Base-Backbone interact. energy: -0.402
local terms energy: -160.435375
where:
bonds (distance) C4'-P energy: -26.897
bonds (distance) P-C4' energy: -31.681
flat angles C4'-P-C4' energy: -33.849
flat angles P-C4'-P energy: -24.200
tors. eta vs tors. theta energy: -43.808
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: 6, replica: 10
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -486.149119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.149119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.582304 (E_RNA)
where:
Base-Base interactions energy: -338.601
where: short stacking energy: -142.138
Base-Backbone interact. energy: -0.827
local terms energy: -148.154232
where:
bonds (distance) C4'-P energy: -23.993
bonds (distance) P-C4' energy: -28.285
flat angles C4'-P-C4' energy: -36.055
flat angles P-C4'-P energy: -20.493
tors. eta vs tors. theta energy: -39.328
Dist. restrs. and SS energy: 1.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -465.516021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.516021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.300413 (E_RNA)
where:
Base-Base interactions energy: -328.117
where: short stacking energy: -143.557
Base-Backbone interact. energy: -0.107
local terms energy: -138.076712
where:
bonds (distance) C4'-P energy: -27.825
bonds (distance) P-C4' energy: -27.784
flat angles C4'-P-C4' energy: -28.026
flat angles P-C4'-P energy: -16.259
tors. eta vs tors. theta energy: -38.182
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: 8, replica: 2
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -479.008411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.008411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.670134 (E_RNA)
where:
Base-Base interactions energy: -334.112
where: short stacking energy: -137.150
Base-Backbone interact. energy: 2.507
local terms energy: -148.065618
where:
bonds (distance) C4'-P energy: -23.724
bonds (distance) P-C4' energy: -29.856
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -21.447
tors. eta vs tors. theta energy: -40.744
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: 8
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -444.290104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.290104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.879933 (E_RNA)
where:
Base-Base interactions energy: -321.299
where: short stacking energy: -129.841
Base-Backbone interact. energy: 0.662
local terms energy: -124.242927
where:
bonds (distance) C4'-P energy: -28.462
bonds (distance) P-C4' energy: -19.713
flat angles C4'-P-C4' energy: -29.087
flat angles P-C4'-P energy: -17.028
tors. eta vs tors. theta energy: -29.953
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -410.785064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.785064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.724775 (E_RNA)
where:
Base-Base interactions energy: -274.077
where: short stacking energy: -108.339
Base-Backbone interact. energy: -0.042
local terms energy: -137.606045
where:
bonds (distance) C4'-P energy: -26.615
bonds (distance) P-C4' energy: -24.418
flat angles C4'-P-C4' energy: -29.758
flat angles P-C4'-P energy: -22.946
tors. eta vs tors. theta energy: -33.869
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: 7
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -552.252403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.252403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.746421 (E_RNA)
where:
Base-Base interactions energy: -377.527
where: short stacking energy: -166.082
Base-Backbone interact. energy: -0.477
local terms energy: -174.742684
where:
bonds (distance) C4'-P energy: -32.672
bonds (distance) P-C4' energy: -30.404
flat angles C4'-P-C4' energy: -37.428
flat angles P-C4'-P energy: -22.508
tors. eta vs tors. theta energy: -51.729
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: 4
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -562.601226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.601226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.038953 (E_RNA)
where:
Base-Base interactions energy: -394.738
where: short stacking energy: -155.181
Base-Backbone interact. energy: -0.199
local terms energy: -168.102083
where:
bonds (distance) C4'-P energy: -27.678
bonds (distance) P-C4' energy: -35.648
flat angles C4'-P-C4' energy: -34.117
flat angles P-C4'-P energy: -25.870
tors. eta vs tors. theta energy: -44.789
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: 147
Temperature: 1.000000
Total energy: -522.422730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.422730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.813701 (E_RNA)
where:
Base-Base interactions energy: -358.709
where: short stacking energy: -144.302
Base-Backbone interact. energy: 0.023
local terms energy: -164.127648
where:
bonds (distance) C4'-P energy: -29.298
bonds (distance) P-C4' energy: -35.873
flat angles C4'-P-C4' energy: -34.034
flat angles P-C4'-P energy: -25.726
tors. eta vs tors. theta energy: -39.198
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -488.854881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.854881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.841646 (E_RNA)
where:
Base-Base interactions energy: -338.439
where: short stacking energy: -131.725
Base-Backbone interact. energy: 0.310
local terms energy: -151.711766
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -28.280
flat angles C4'-P-C4' energy: -33.616
flat angles P-C4'-P energy: -25.346
tors. eta vs tors. theta energy: -39.157
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: 5, replica: 1
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -509.115953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.115953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.561830 (E_RNA)
where:
Base-Base interactions energy: -359.585
where: short stacking energy: -142.136
Base-Backbone interact. energy: -0.558
local terms energy: -149.418716
where:
bonds (distance) C4'-P energy: -27.347
bonds (distance) P-C4' energy: -36.080
flat angles C4'-P-C4' energy: -23.968
flat angles P-C4'-P energy: -20.343
tors. eta vs tors. theta energy: -41.681
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -491.685496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.685496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.060383 (E_RNA)
where:
Base-Base interactions energy: -338.020
where: short stacking energy: -135.799
Base-Backbone interact. energy: -0.055
local terms energy: -153.985111
where:
bonds (distance) C4'-P energy: -28.955
bonds (distance) P-C4' energy: -31.566
flat angles C4'-P-C4' energy: -30.702
flat angles P-C4'-P energy: -17.234
tors. eta vs tors. theta energy: -45.528
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: 5
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -467.371593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.371593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.141557 (E_RNA)
where:
Base-Base interactions energy: -337.659
where: short stacking energy: -129.889
Base-Backbone interact. energy: -0.461
local terms energy: -130.021559
where:
bonds (distance) C4'-P energy: -24.655
bonds (distance) P-C4' energy: -24.508
flat angles C4'-P-C4' energy: -31.402
flat angles P-C4'-P energy: -18.320
tors. eta vs tors. theta energy: -31.137
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -452.623917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.623917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.359682 (E_RNA)
where:
Base-Base interactions energy: -303.388
where: short stacking energy: -123.872
Base-Backbone interact. energy: 1.409
local terms energy: -151.380783
where:
bonds (distance) C4'-P energy: -31.014
bonds (distance) P-C4' energy: -30.229
flat angles C4'-P-C4' energy: -34.208
flat angles P-C4'-P energy: -21.312
tors. eta vs tors. theta energy: -34.617
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: 2
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -433.663888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.663888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.908394 (E_RNA)
where:
Base-Base interactions energy: -301.879
where: short stacking energy: -107.048
Base-Backbone interact. energy: -0.133
local terms energy: -131.896868
where:
bonds (distance) C4'-P energy: -24.073
bonds (distance) P-C4' energy: -33.231
flat angles C4'-P-C4' energy: -25.938
flat angles P-C4'-P energy: -15.885
tors. eta vs tors. theta energy: -32.770
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: 10, replica: 3
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -401.134087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.134087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.797062 (E_RNA)
where:
Base-Base interactions energy: -277.256
where: short stacking energy: -100.941
Base-Backbone interact. energy: -0.526
local terms energy: -124.014383
where:
bonds (distance) C4'-P energy: -29.102
bonds (distance) P-C4' energy: -27.107
flat angles C4'-P-C4' energy: -33.285
flat angles P-C4'-P energy: -10.356
tors. eta vs tors. theta energy: -24.164
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -553.689746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.689746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.199790 (E_RNA)
where:
Base-Base interactions energy: -386.621
where: short stacking energy: -160.065
Base-Backbone interact. energy: 0.977
local terms energy: -168.556559
where:
bonds (distance) C4'-P energy: -31.142
bonds (distance) P-C4' energy: -33.524
flat angles C4'-P-C4' energy: -36.050
flat angles P-C4'-P energy: -26.351
tors. eta vs tors. theta energy: -41.488
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -548.468922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.468922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.249722 (E_RNA)
where:
Base-Base interactions energy: -367.887
where: short stacking energy: -152.731
Base-Backbone interact. energy: 2.290
local terms energy: -183.652664
where:
bonds (distance) C4'-P energy: -34.650
bonds (distance) P-C4' energy: -35.258
flat angles C4'-P-C4' energy: -37.072
flat angles P-C4'-P energy: -26.255
tors. eta vs tors. theta energy: -50.417
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: 9
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -515.471485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.471485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.184783 (E_RNA)
where:
Base-Base interactions energy: -348.596
where: short stacking energy: -149.154
Base-Backbone interact. energy: 1.673
local terms energy: -169.261463
where:
bonds (distance) C4'-P energy: -29.943
bonds (distance) P-C4' energy: -30.492
flat angles C4'-P-C4' energy: -33.093
flat angles P-C4'-P energy: -26.970
tors. eta vs tors. theta energy: -48.763
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -509.484182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.484182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.018483 (E_RNA)
where:
Base-Base interactions energy: -356.153
where: short stacking energy: -150.927
Base-Backbone interact. energy: -0.111
local terms energy: -153.754564
where:
bonds (distance) C4'-P energy: -32.520
bonds (distance) P-C4' energy: -32.323
flat angles C4'-P-C4' energy: -25.847
flat angles P-C4'-P energy: -21.976
tors. eta vs tors. theta energy: -41.089
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -514.537238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.537238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.681457 (E_RNA)
where:
Base-Base interactions energy: -357.784
where: short stacking energy: -137.255
Base-Backbone interact. energy: -0.873
local terms energy: -156.023887
where:
bonds (distance) C4'-P energy: -29.990
bonds (distance) P-C4' energy: -31.701
flat angles C4'-P-C4' energy: -31.417
flat angles P-C4'-P energy: -20.966
tors. eta vs tors. theta energy: -41.950
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -487.854494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.854494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.124085 (E_RNA)
where:
Base-Base interactions energy: -332.741
where: short stacking energy: -127.146
Base-Backbone interact. energy: -0.734
local terms energy: -154.649540
where:
bonds (distance) C4'-P energy: -36.411
bonds (distance) P-C4' energy: -26.768
flat angles C4'-P-C4' energy: -28.594
flat angles P-C4'-P energy: -24.820
tors. eta vs tors. theta energy: -38.057
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: 5
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -470.892367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.892367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.549120 (E_RNA)
where:
Base-Base interactions energy: -341.944
where: short stacking energy: -137.284
Base-Backbone interact. energy: 1.788
local terms energy: -131.392965
where:
bonds (distance) C4'-P energy: -23.695
bonds (distance) P-C4' energy: -24.952
flat angles C4'-P-C4' energy: -24.065
flat angles P-C4'-P energy: -21.867
tors. eta vs tors. theta energy: -36.814
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: 8
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -451.543274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.543274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.138530 (E_RNA)
where:
Base-Base interactions energy: -315.800
where: short stacking energy: -123.088
Base-Backbone interact. energy: 0.607
local terms energy: -136.945031
where:
bonds (distance) C4'-P energy: -26.513
bonds (distance) P-C4' energy: -23.366
flat angles C4'-P-C4' energy: -27.476
flat angles P-C4'-P energy: -22.617
tors. eta vs tors. theta energy: -36.974
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: 2
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -448.866538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.866538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.396104 (E_RNA)
where:
Base-Base interactions energy: -316.988
where: short stacking energy: -123.974
Base-Backbone interact. energy: 0.611
local terms energy: -133.018161
where:
bonds (distance) C4'-P energy: -25.102
bonds (distance) P-C4' energy: -23.504
flat angles C4'-P-C4' energy: -26.187
flat angles P-C4'-P energy: -27.356
tors. eta vs tors. theta energy: -30.870
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -395.266380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.266380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.301300 (E_RNA)
where:
Base-Base interactions energy: -280.025
where: short stacking energy: -103.269
Base-Backbone interact. energy: -0.598
local terms energy: -115.677775
where:
bonds (distance) C4'-P energy: -20.086
bonds (distance) P-C4' energy: -31.624
flat angles C4'-P-C4' energy: -29.934
flat angles P-C4'-P energy: -11.204
tors. eta vs tors. theta energy: -22.830
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -546.366575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.366575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.564977 (E_RNA)
where:
Base-Base interactions energy: -374.465
where: short stacking energy: -140.235
Base-Backbone interact. energy: -0.847
local terms energy: -171.252723
where:
bonds (distance) C4'-P energy: -31.855
bonds (distance) P-C4' energy: -36.785
flat angles C4'-P-C4' energy: -36.627
flat angles P-C4'-P energy: -20.861
tors. eta vs tors. theta energy: -45.125
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -550.041164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.041164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.940465 (E_RNA)
where:
Base-Base interactions energy: -376.089
where: short stacking energy: -154.818
Base-Backbone interact. energy: -0.665
local terms energy: -174.186959
where:
bonds (distance) C4'-P energy: -39.379
bonds (distance) P-C4' energy: -36.270
flat angles C4'-P-C4' energy: -33.735
flat angles P-C4'-P energy: -21.120
tors. eta vs tors. theta energy: -43.683
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: 3, replica: 9
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -523.547449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.547449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.121185 (E_RNA)
where:
Base-Base interactions energy: -343.212
where: short stacking energy: -148.121
Base-Backbone interact. energy: 0.391
local terms energy: -181.300152
where:
bonds (distance) C4'-P energy: -38.446
bonds (distance) P-C4' energy: -32.197
flat angles C4'-P-C4' energy: -37.199
flat angles P-C4'-P energy: -26.767
tors. eta vs tors. theta energy: -46.691
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -508.811434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.811434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.355483 (E_RNA)
where:
Base-Base interactions energy: -352.305
where: short stacking energy: -152.585
Base-Backbone interact. energy: -0.087
local terms energy: -156.964148
where:
bonds (distance) C4'-P energy: -27.620
bonds (distance) P-C4' energy: -27.837
flat angles C4'-P-C4' energy: -30.302
flat angles P-C4'-P energy: -26.785
tors. eta vs tors. theta energy: -44.420
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: 1
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -507.550987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.550987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.079461 (E_RNA)
where:
Base-Base interactions energy: -350.172
where: short stacking energy: -147.165
Base-Backbone interact. energy: 0.916
local terms energy: -158.823454
where:
bonds (distance) C4'-P energy: -31.921
bonds (distance) P-C4' energy: -27.980
flat angles C4'-P-C4' energy: -33.159
flat angles P-C4'-P energy: -22.903
tors. eta vs tors. theta energy: -42.861
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -496.450379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.450379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.387184 (E_RNA)
where:
Base-Base interactions energy: -339.858
where: short stacking energy: -152.601
Base-Backbone interact. energy: 1.047
local terms energy: -158.576235
where:
bonds (distance) C4'-P energy: -29.839
bonds (distance) P-C4' energy: -29.723
flat angles C4'-P-C4' energy: -30.144
flat angles P-C4'-P energy: -24.679
tors. eta vs tors. theta energy: -44.190
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: 7, replica: 10
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -473.791662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.791662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.593027 (E_RNA)
where:
Base-Base interactions energy: -323.655
where: short stacking energy: -135.439
Base-Backbone interact. energy: 1.110
local terms energy: -152.047347
where:
bonds (distance) C4'-P energy: -32.054
bonds (distance) P-C4' energy: -22.079
flat angles C4'-P-C4' energy: -32.519
flat angles P-C4'-P energy: -24.931
tors. eta vs tors. theta energy: -40.464
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: 8
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -456.858276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.858276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.644055 (E_RNA)
where:
Base-Base interactions energy: -316.865
where: short stacking energy: -112.168
Base-Backbone interact. energy: 0.340
local terms energy: -141.119243
where:
bonds (distance) C4'-P energy: -31.523
bonds (distance) P-C4' energy: -29.164
flat angles C4'-P-C4' energy: -37.952
flat angles P-C4'-P energy: -8.376
tors. eta vs tors. theta energy: -34.105
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -439.850631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.850631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.622778 (E_RNA)
where:
Base-Base interactions energy: -311.746
where: short stacking energy: -126.738
Base-Backbone interact. energy: -0.071
local terms energy: -128.805844
where:
bonds (distance) C4'-P energy: -24.639
bonds (distance) P-C4' energy: -19.364
flat angles C4'-P-C4' energy: -30.619
flat angles P-C4'-P energy: -17.197
tors. eta vs tors. theta energy: -36.987
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: 10, replica: 3
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -434.041478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.041478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.995309 (E_RNA)
where:
Base-Base interactions energy: -295.103
where: short stacking energy: -122.247
Base-Backbone interact. energy: -0.549
local terms energy: -139.342694
where:
bonds (distance) C4'-P energy: -25.751
bonds (distance) P-C4' energy: -27.756
flat angles C4'-P-C4' energy: -26.075
flat angles P-C4'-P energy: -21.705
tors. eta vs tors. theta energy: -38.056
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: 7
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -561.182935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.182935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.364582 (E_RNA)
where:
Base-Base interactions energy: -381.379
where: short stacking energy: -162.196
Base-Backbone interact. energy: -0.403
local terms energy: -179.583074
where:
bonds (distance) C4'-P energy: -31.528
bonds (distance) P-C4' energy: -29.590
flat angles C4'-P-C4' energy: -39.666
flat angles P-C4'-P energy: -28.427
tors. eta vs tors. theta energy: -50.372
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: 150
Temperature: 0.950000
Total energy: -553.996307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.996307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.658142 (E_RNA)
where:
Base-Base interactions energy: -386.324
where: short stacking energy: -158.659
Base-Backbone interact. energy: -0.455
local terms energy: -167.878917
where:
bonds (distance) C4'-P energy: -35.660
bonds (distance) P-C4' energy: -29.503
flat angles C4'-P-C4' energy: -37.745
flat angles P-C4'-P energy: -23.293
tors. eta vs tors. theta energy: -41.678
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -514.814785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.814785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.616113 (E_RNA)
where:
Base-Base interactions energy: -369.618
where: short stacking energy: -148.391
Base-Backbone interact. energy: -0.825
local terms energy: -145.172873
where:
bonds (distance) C4'-P energy: -31.564
bonds (distance) P-C4' energy: -17.150
flat angles C4'-P-C4' energy: -37.832
flat angles P-C4'-P energy: -20.648
tors. eta vs tors. theta energy: -37.979
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: 6
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -519.989716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.989716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.690514 (E_RNA)
where:
Base-Base interactions energy: -346.268
where: short stacking energy: -152.367
Base-Backbone interact. energy: -0.012
local terms energy: -174.410850
where:
bonds (distance) C4'-P energy: -27.294
bonds (distance) P-C4' energy: -39.837
flat angles C4'-P-C4' energy: -34.744
flat angles P-C4'-P energy: -28.736
tors. eta vs tors. theta energy: -43.799
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -513.879661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.879661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.964454 (E_RNA)
where:
Base-Base interactions energy: -354.517
where: short stacking energy: -142.293
Base-Backbone interact. energy: 0.687
local terms energy: -161.134284
where:
bonds (distance) C4'-P energy: -32.270
bonds (distance) P-C4' energy: -29.457
flat angles C4'-P-C4' energy: -36.913
flat angles P-C4'-P energy: -25.704
tors. eta vs tors. theta energy: -36.789
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -481.356488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.356488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.407049 (E_RNA)
where:
Base-Base interactions energy: -330.084
where: short stacking energy: -138.440
Base-Backbone interact. energy: -0.731
local terms energy: -152.592162
where:
bonds (distance) C4'-P energy: -30.142
bonds (distance) P-C4' energy: -23.666
flat angles C4'-P-C4' energy: -31.910
flat angles P-C4'-P energy: -27.881
tors. eta vs tors. theta energy: -38.993
Dist. restrs. and SS energy: 2.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -499.752103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.752103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.535541 (E_RNA)
where:
Base-Base interactions energy: -343.759
where: short stacking energy: -141.369
Base-Backbone interact. energy: -0.798
local terms energy: -155.979069
where:
bonds (distance) C4'-P energy: -23.021
bonds (distance) P-C4' energy: -33.794
flat angles C4'-P-C4' energy: -35.951
flat angles P-C4'-P energy: -22.347
tors. eta vs tors. theta energy: -40.866
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -459.611716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.611716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.494381 (E_RNA)
where:
Base-Base interactions energy: -316.112
where: short stacking energy: -124.476
Base-Backbone interact. energy: -0.297
local terms energy: -144.084571
where:
bonds (distance) C4'-P energy: -32.344
bonds (distance) P-C4' energy: -22.810
flat angles C4'-P-C4' energy: -32.946
flat angles P-C4'-P energy: -17.898
tors. eta vs tors. theta energy: -38.087
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -441.063545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.063545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.397634 (E_RNA)
where:
Base-Base interactions energy: -314.315
where: short stacking energy: -129.575
Base-Backbone interact. energy: -0.264
local terms energy: -126.819094
where:
bonds (distance) C4'-P energy: -22.165
bonds (distance) P-C4' energy: -24.944
flat angles C4'-P-C4' energy: -31.442
flat angles P-C4'-P energy: -11.741
tors. eta vs tors. theta energy: -36.526
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -434.919444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.919444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.111335 (E_RNA)
where:
Base-Base interactions energy: -298.547
where: short stacking energy: -115.317
Base-Backbone interact. energy: -0.256
local terms energy: -137.309083
where:
bonds (distance) C4'-P energy: -28.680
bonds (distance) P-C4' energy: -23.076
flat angles C4'-P-C4' energy: -34.863
flat angles P-C4'-P energy: -8.678
tors. eta vs tors. theta energy: -42.012
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -568.534367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.534367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.241581 (E_RNA)
where:
Base-Base interactions energy: -382.999
where: short stacking energy: -159.756
Base-Backbone interact. energy: -0.276
local terms energy: -185.965724
where:
bonds (distance) C4'-P energy: -32.493
bonds (distance) P-C4' energy: -34.598
flat angles C4'-P-C4' energy: -35.122
flat angles P-C4'-P energy: -31.049
tors. eta vs tors. theta energy: -52.704
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -536.599544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.599544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.179065 (E_RNA)
where:
Base-Base interactions energy: -360.760
where: short stacking energy: -154.153
Base-Backbone interact. energy: -0.095
local terms energy: -176.323242
where:
bonds (distance) C4'-P energy: -34.917
bonds (distance) P-C4' energy: -37.513
flat angles C4'-P-C4' energy: -31.357
flat angles P-C4'-P energy: -24.174
tors. eta vs tors. theta energy: -48.361
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: 3, replica: 4
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -537.619858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.619858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.076558 (E_RNA)
where:
Base-Base interactions energy: -377.406
where: short stacking energy: -145.444
Base-Backbone interact. energy: 0.755
local terms energy: -161.425279
where:
bonds (distance) C4'-P energy: -31.466
bonds (distance) P-C4' energy: -32.920
flat angles C4'-P-C4' energy: -36.670
flat angles P-C4'-P energy: -23.105
tors. eta vs tors. theta energy: -37.264
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -525.013464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.013464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.235328 (E_RNA)
where:
Base-Base interactions energy: -372.852
where: short stacking energy: -144.394
Base-Backbone interact. energy: 0.073
local terms energy: -152.455966
where:
bonds (distance) C4'-P energy: -27.641
bonds (distance) P-C4' energy: -24.952
flat angles C4'-P-C4' energy: -31.880
flat angles P-C4'-P energy: -27.809
tors. eta vs tors. theta energy: -40.175
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: 6
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -503.504514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.504514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.215658 (E_RNA)
where:
Base-Base interactions energy: -346.993
where: short stacking energy: -145.483
Base-Backbone interact. energy: -0.529
local terms energy: -156.693471
where:
bonds (distance) C4'-P energy: -31.290
bonds (distance) P-C4' energy: -29.948
flat angles C4'-P-C4' energy: -33.999
flat angles P-C4'-P energy: -19.925
tors. eta vs tors. theta energy: -41.532
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -491.654088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.654088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.253412 (E_RNA)
where:
Base-Base interactions energy: -336.414
where: short stacking energy: -152.575
Base-Backbone interact. energy: 0.279
local terms energy: -156.118337
where:
bonds (distance) C4'-P energy: -29.711
bonds (distance) P-C4' energy: -29.149
flat angles C4'-P-C4' energy: -37.533
flat angles P-C4'-P energy: -18.486
tors. eta vs tors. theta energy: -41.239
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -461.239413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.239413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.102055 (E_RNA)
where:
Base-Base interactions energy: -324.199
where: short stacking energy: -118.494
Base-Backbone interact. energy: -0.261
local terms energy: -137.642284
where:
bonds (distance) C4'-P energy: -27.753
bonds (distance) P-C4' energy: -22.638
flat angles C4'-P-C4' energy: -34.880
flat angles P-C4'-P energy: -13.418
tors. eta vs tors. theta energy: -38.954
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -475.079376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.079376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.377421 (E_RNA)
where:
Base-Base interactions energy: -327.896
where: short stacking energy: -122.750
Base-Backbone interact. energy: -0.288
local terms energy: -147.193168
where:
bonds (distance) C4'-P energy: -34.914
bonds (distance) P-C4' energy: -33.045
flat angles C4'-P-C4' energy: -24.717
flat angles P-C4'-P energy: -18.061
tors. eta vs tors. theta energy: -36.457
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: 10
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -456.445498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.445498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.628609 (E_RNA)
where:
Base-Base interactions energy: -314.089
where: short stacking energy: -132.737
Base-Backbone interact. energy: 0.269
local terms energy: -143.809052
where:
bonds (distance) C4'-P energy: -24.578
bonds (distance) P-C4' energy: -24.742
flat angles C4'-P-C4' energy: -30.864
flat angles P-C4'-P energy: -26.583
tors. eta vs tors. theta energy: -37.042
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -421.959399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.959399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.943936 (E_RNA)
where:
Base-Base interactions energy: -295.531
where: short stacking energy: -124.308
Base-Backbone interact. energy: -1.599
local terms energy: -125.814813
where:
bonds (distance) C4'-P energy: -18.351
bonds (distance) P-C4' energy: -34.074
flat angles C4'-P-C4' energy: -17.896
flat angles P-C4'-P energy: -19.542
tors. eta vs tors. theta energy: -35.952
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: 7
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -559.802668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.802668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.058383 (E_RNA)
where:
Base-Base interactions energy: -381.071
where: short stacking energy: -163.188
Base-Backbone interact. energy: -1.095
local terms energy: -177.892399
where:
bonds (distance) C4'-P energy: -31.132
bonds (distance) P-C4' energy: -32.874
flat angles C4'-P-C4' energy: -39.078
flat angles P-C4'-P energy: -25.739
tors. eta vs tors. theta energy: -49.069
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -526.030958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.030958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.441578 (E_RNA)
where:
Base-Base interactions energy: -356.196
where: short stacking energy: -143.534
Base-Backbone interact. energy: -0.637
local terms energy: -169.608392
where:
bonds (distance) C4'-P energy: -34.817
bonds (distance) P-C4' energy: -35.491
flat angles C4'-P-C4' energy: -32.418
flat angles P-C4'-P energy: -24.714
tors. eta vs tors. theta energy: -42.168
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: 1
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -527.237298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.237298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.686912 (E_RNA)
where:
Base-Base interactions energy: -354.567
where: short stacking energy: -144.521
Base-Backbone interact. energy: -0.232
local terms energy: -172.888201
where:
bonds (distance) C4'-P energy: -35.229
bonds (distance) P-C4' energy: -41.208
flat angles C4'-P-C4' energy: -33.777
flat angles P-C4'-P energy: -20.172
tors. eta vs tors. theta energy: -42.503
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: 4, replica: 4
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -521.294972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.294972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.622842 (E_RNA)
where:
Base-Base interactions energy: -356.554
where: short stacking energy: -136.996
Base-Backbone interact. energy: 1.973
local terms energy: -167.041944
where:
bonds (distance) C4'-P energy: -35.347
bonds (distance) P-C4' energy: -31.585
flat angles C4'-P-C4' energy: -35.652
flat angles P-C4'-P energy: -25.825
tors. eta vs tors. theta energy: -38.633
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: 8
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -505.689843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.689843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.197021 (E_RNA)
where:
Base-Base interactions energy: -352.304
where: short stacking energy: -148.476
Base-Backbone interact. energy: 0.533
local terms energy: -154.426085
where:
bonds (distance) C4'-P energy: -26.980
bonds (distance) P-C4' energy: -26.580
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -21.314
tors. eta vs tors. theta energy: -42.841
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: 6
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -481.583184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.583184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.110659 (E_RNA)
where:
Base-Base interactions energy: -327.727
where: short stacking energy: -129.055
Base-Backbone interact. energy: -0.092
local terms energy: -154.291761
where:
bonds (distance) C4'-P energy: -28.554
bonds (distance) P-C4' energy: -32.914
flat angles C4'-P-C4' energy: -33.637
flat angles P-C4'-P energy: -16.355
tors. eta vs tors. theta energy: -42.831
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -483.682962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.682962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.140119 (E_RNA)
where:
Base-Base interactions energy: -343.315
where: short stacking energy: -133.148
Base-Backbone interact. energy: 1.636
local terms energy: -143.461828
where:
bonds (distance) C4'-P energy: -24.040
bonds (distance) P-C4' energy: -33.360
flat angles C4'-P-C4' energy: -29.998
flat angles P-C4'-P energy: -19.995
tors. eta vs tors. theta energy: -36.069
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: 8, replica: 5
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -457.810588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.810588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.350738 (E_RNA)
where:
Base-Base interactions energy: -305.844
where: short stacking energy: -121.159
Base-Backbone interact. energy: -0.040
local terms energy: -152.466681
where:
bonds (distance) C4'-P energy: -26.887
bonds (distance) P-C4' energy: -34.878
flat angles C4'-P-C4' energy: -32.334
flat angles P-C4'-P energy: -18.423
tors. eta vs tors. theta energy: -39.945
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -461.159408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.159408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.790222 (E_RNA)
where:
Base-Base interactions energy: -325.502
where: short stacking energy: -125.510
Base-Backbone interact. energy: -0.353
local terms energy: -135.935478
where:
bonds (distance) C4'-P energy: -26.418
bonds (distance) P-C4' energy: -31.317
flat angles C4'-P-C4' energy: -30.936
flat angles P-C4'-P energy: -13.673
tors. eta vs tors. theta energy: -33.592
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -441.936180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.936180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.228910 (E_RNA)
where:
Base-Base interactions energy: -299.674
where: short stacking energy: -113.668
Base-Backbone interact. energy: -0.686
local terms energy: -141.868740
where:
bonds (distance) C4'-P energy: -32.028
bonds (distance) P-C4' energy: -31.299
flat angles C4'-P-C4' energy: -34.053
flat angles P-C4'-P energy: -7.547
tors. eta vs tors. theta energy: -36.941
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: 1, replica: 7
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -568.680530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.680530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.230496 (E_RNA)
where:
Base-Base interactions energy: -394.182
where: short stacking energy: -160.279
Base-Backbone interact. energy: -0.464
local terms energy: -174.584653
where:
bonds (distance) C4'-P energy: -36.877
bonds (distance) P-C4' energy: -32.644
flat angles C4'-P-C4' energy: -35.910
flat angles P-C4'-P energy: -20.180
tors. eta vs tors. theta energy: -48.974
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -543.572714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.572714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.149650 (E_RNA)
where:
Base-Base interactions energy: -374.704
where: short stacking energy: -152.408
Base-Backbone interact. energy: -0.478
local terms energy: -168.967934
where:
bonds (distance) C4'-P energy: -35.394
bonds (distance) P-C4' energy: -35.151
flat angles C4'-P-C4' energy: -34.318
flat angles P-C4'-P energy: -21.357
tors. eta vs tors. theta energy: -42.747
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: 153
Temperature: 1.000000
Total energy: -496.823008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.823008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.181681 (E_RNA)
where:
Base-Base interactions energy: -340.229
where: short stacking energy: -130.881
Base-Backbone interact. energy: -0.193
local terms energy: -156.759360
where:
bonds (distance) C4'-P energy: -29.759
bonds (distance) P-C4' energy: -29.503
flat angles C4'-P-C4' energy: -33.534
flat angles P-C4'-P energy: -23.617
tors. eta vs tors. theta energy: -40.347
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -500.630144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.630144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.451699 (E_RNA)
where:
Base-Base interactions energy: -338.834
where: short stacking energy: -138.341
Base-Backbone interact. energy: -0.337
local terms energy: -162.280026
where:
bonds (distance) C4'-P energy: -33.666
bonds (distance) P-C4' energy: -37.050
flat angles C4'-P-C4' energy: -32.147
flat angles P-C4'-P energy: -22.945
tors. eta vs tors. theta energy: -36.472
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: 5, replica: 4
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -491.304985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.304985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.994143 (E_RNA)
where:
Base-Base interactions energy: -342.320
where: short stacking energy: -143.252
Base-Backbone interact. energy: -0.182
local terms energy: -149.491787
where:
bonds (distance) C4'-P energy: -29.263
bonds (distance) P-C4' energy: -28.419
flat angles C4'-P-C4' energy: -36.505
flat angles P-C4'-P energy: -20.914
tors. eta vs tors. theta energy: -34.391
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: 153
Temperature: 1.150000
Total energy: -485.470324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.470324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.854599 (E_RNA)
where:
Base-Base interactions energy: -323.158
where: short stacking energy: -133.654
Base-Backbone interact. energy: 0.522
local terms energy: -163.218623
where:
bonds (distance) C4'-P energy: -34.350
bonds (distance) P-C4' energy: -33.627
flat angles C4'-P-C4' energy: -32.894
flat angles P-C4'-P energy: -21.788
tors. eta vs tors. theta energy: -40.560
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -475.509908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.509908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.252280 (E_RNA)
where:
Base-Base interactions energy: -325.971
where: short stacking energy: -129.753
Base-Backbone interact. energy: -0.481
local terms energy: -149.800651
where:
bonds (distance) C4'-P energy: -32.211
bonds (distance) P-C4' energy: -28.854
flat angles C4'-P-C4' energy: -27.522
flat angles P-C4'-P energy: -18.329
tors. eta vs tors. theta energy: -42.884
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -467.563200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.563200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.185489 (E_RNA)
where:
Base-Base interactions energy: -319.305
where: short stacking energy: -123.740
Base-Backbone interact. energy: -1.113
local terms energy: -147.767788
where:
bonds (distance) C4'-P energy: -28.009
bonds (distance) P-C4' energy: -30.638
flat angles C4'-P-C4' energy: -38.392
flat angles P-C4'-P energy: -18.501
tors. eta vs tors. theta energy: -32.229
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: 2
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -453.257360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.257360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.032623 (E_RNA)
where:
Base-Base interactions energy: -302.940
where: short stacking energy: -124.996
Base-Backbone interact. energy: -0.215
local terms energy: -150.877644
where:
bonds (distance) C4'-P energy: -31.447
bonds (distance) P-C4' energy: -32.146
flat angles C4'-P-C4' energy: -27.275
flat angles P-C4'-P energy: -20.384
tors. eta vs tors. theta energy: -39.625
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -429.413669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.413669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.769083 (E_RNA)
where:
Base-Base interactions energy: -301.914
where: short stacking energy: -115.550
Base-Backbone interact. energy: 1.693
local terms energy: -129.548704
where:
bonds (distance) C4'-P energy: -25.986
bonds (distance) P-C4' energy: -28.197
flat angles C4'-P-C4' energy: -27.621
flat angles P-C4'-P energy: -13.503
tors. eta vs tors. theta energy: -34.242
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: 154
Temperature: 0.900000
Total energy: -554.871946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.871946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.016801 (E_RNA)
where:
Base-Base interactions energy: -380.534
where: short stacking energy: -151.615
Base-Backbone interact. energy: -0.155
local terms energy: -174.328053
where:
bonds (distance) C4'-P energy: -33.712
bonds (distance) P-C4' energy: -39.695
flat angles C4'-P-C4' energy: -35.020
flat angles P-C4'-P energy: -24.170
tors. eta vs tors. theta energy: -41.731
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: 7
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -562.105371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.105371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.259951 (E_RNA)
where:
Base-Base interactions energy: -390.129
where: short stacking energy: -168.069
Base-Backbone interact. energy: -0.795
local terms energy: -171.335416
where:
bonds (distance) C4'-P energy: -36.601
bonds (distance) P-C4' energy: -31.492
flat angles C4'-P-C4' energy: -31.442
flat angles P-C4'-P energy: -19.128
tors. eta vs tors. theta energy: -52.672
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -525.602539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.602539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.201379 (E_RNA)
where:
Base-Base interactions energy: -353.468
where: short stacking energy: -139.966
Base-Backbone interact. energy: -0.738
local terms energy: -171.995411
where:
bonds (distance) C4'-P energy: -33.913
bonds (distance) P-C4' energy: -34.448
flat angles C4'-P-C4' energy: -32.792
flat angles P-C4'-P energy: -29.842
tors. eta vs tors. theta energy: -41.000
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: 4, replica: 9
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -492.313946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.313946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.803908 (E_RNA)
where:
Base-Base interactions energy: -344.168
where: short stacking energy: -134.192
Base-Backbone interact. energy: -1.222
local terms energy: -147.413870
where:
bonds (distance) C4'-P energy: -27.236
bonds (distance) P-C4' energy: -32.830
flat angles C4'-P-C4' energy: -31.029
flat angles P-C4'-P energy: -19.108
tors. eta vs tors. theta energy: -37.210
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: 4
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -513.707503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.707503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.827592 (E_RNA)
where:
Base-Base interactions energy: -344.580
where: short stacking energy: -142.821
Base-Backbone interact. energy: -0.620
local terms energy: -169.626992
where:
bonds (distance) C4'-P energy: -32.633
bonds (distance) P-C4' energy: -36.103
flat angles C4'-P-C4' energy: -32.704
flat angles P-C4'-P energy: -24.825
tors. eta vs tors. theta energy: -43.362
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -485.809861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.809861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.368464 (E_RNA)
where:
Base-Base interactions energy: -342.212
where: short stacking energy: -137.218
Base-Backbone interact. energy: 1.602
local terms energy: -145.758364
where:
bonds (distance) C4'-P energy: -21.690
bonds (distance) P-C4' energy: -31.994
flat angles C4'-P-C4' energy: -31.552
flat angles P-C4'-P energy: -22.205
tors. eta vs tors. theta energy: -38.317
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -507.411755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.411755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.827777 (E_RNA)
where:
Base-Base interactions energy: -357.313
where: short stacking energy: -144.936
Base-Backbone interact. energy: -0.070
local terms energy: -150.444526
where:
bonds (distance) C4'-P energy: -32.498
bonds (distance) P-C4' energy: -24.218
flat angles C4'-P-C4' energy: -29.223
flat angles P-C4'-P energy: -16.028
tors. eta vs tors. theta energy: -48.478
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -465.815707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.815707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.843381 (E_RNA)
where:
Base-Base interactions energy: -323.434
where: short stacking energy: -135.499
Base-Backbone interact. energy: -0.354
local terms energy: -143.054674
where:
bonds (distance) C4'-P energy: -29.706
bonds (distance) P-C4' energy: -22.939
flat angles C4'-P-C4' energy: -32.708
flat angles P-C4'-P energy: -17.148
tors. eta vs tors. theta energy: -40.553
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: 9, replica: 10
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -432.442452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.442452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.618089 (E_RNA)
where:
Base-Base interactions energy: -298.039
where: short stacking energy: -120.442
Base-Backbone interact. energy: -0.193
local terms energy: -135.385637
where:
bonds (distance) C4'-P energy: -31.549
bonds (distance) P-C4' energy: -21.426
flat angles C4'-P-C4' energy: -29.784
flat angles P-C4'-P energy: -18.858
tors. eta vs tors. theta energy: -33.768
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -452.598196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.598196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.129205 (E_RNA)
where:
Base-Base interactions energy: -311.086
where: short stacking energy: -118.694
Base-Backbone interact. energy: -0.688
local terms energy: -141.355930
where:
bonds (distance) C4'-P energy: -26.864
bonds (distance) P-C4' energy: -27.793
flat angles C4'-P-C4' energy: -32.724
flat angles P-C4'-P energy: -19.638
tors. eta vs tors. theta energy: -34.336
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: 1, replica: 1
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -563.462246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.462246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.048373 (E_RNA)
where:
Base-Base interactions energy: -400.291
where: short stacking energy: -154.714
Base-Backbone interact. energy: 0.166
local terms energy: -163.922922
where:
bonds (distance) C4'-P energy: -24.540
bonds (distance) P-C4' energy: -32.180
flat angles C4'-P-C4' energy: -32.773
flat angles P-C4'-P energy: -28.903
tors. eta vs tors. theta energy: -45.527
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: 7
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -548.252944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.252944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.845729 (E_RNA)
where:
Base-Base interactions energy: -369.093
where: short stacking energy: -154.695
Base-Backbone interact. energy: -1.017
local terms energy: -178.735618
where:
bonds (distance) C4'-P energy: -29.954
bonds (distance) P-C4' energy: -38.239
flat angles C4'-P-C4' energy: -34.128
flat angles P-C4'-P energy: -25.282
tors. eta vs tors. theta energy: -51.133
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -510.260503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.260503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.680145 (E_RNA)
where:
Base-Base interactions energy: -348.674
where: short stacking energy: -140.573
Base-Backbone interact. energy: -0.316
local terms energy: -161.690668
where:
bonds (distance) C4'-P energy: -32.847
bonds (distance) P-C4' energy: -29.454
flat angles C4'-P-C4' energy: -31.780
flat angles P-C4'-P energy: -24.122
tors. eta vs tors. theta energy: -43.488
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -515.110175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.110175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.556883 (E_RNA)
where:
Base-Base interactions energy: -352.321
where: short stacking energy: -150.624
Base-Backbone interact. energy: -0.217
local terms energy: -163.018579
where:
bonds (distance) C4'-P energy: -35.556
bonds (distance) P-C4' energy: -24.944
flat angles C4'-P-C4' energy: -34.419
flat angles P-C4'-P energy: -24.919
tors. eta vs tors. theta energy: -43.180
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: 9
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -493.189286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.189286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.374082 (E_RNA)
where:
Base-Base interactions energy: -349.380
where: short stacking energy: -140.269
Base-Backbone interact. energy: -0.535
local terms energy: -143.458722
where:
bonds (distance) C4'-P energy: -28.680
bonds (distance) P-C4' energy: -30.678
flat angles C4'-P-C4' energy: -28.245
flat angles P-C4'-P energy: -21.935
tors. eta vs tors. theta energy: -33.922
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -505.921715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.921715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.765195 (E_RNA)
where:
Base-Base interactions energy: -343.510
where: short stacking energy: -145.596
Base-Backbone interact. energy: -0.332
local terms energy: -162.923232
where:
bonds (distance) C4'-P energy: -32.241
bonds (distance) P-C4' energy: -29.298
flat angles C4'-P-C4' energy: -31.104
flat angles P-C4'-P energy: -22.376
tors. eta vs tors. theta energy: -47.906
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -477.213261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.213261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.119301 (E_RNA)
where:
Base-Base interactions energy: -320.162
where: short stacking energy: -139.962
Base-Backbone interact. energy: -0.460
local terms energy: -157.496751
where:
bonds (distance) C4'-P energy: -25.460
bonds (distance) P-C4' energy: -33.861
flat angles C4'-P-C4' energy: -31.984
flat angles P-C4'-P energy: -22.491
tors. eta vs tors. theta energy: -43.700
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -471.707767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.707767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.170174 (E_RNA)
where:
Base-Base interactions energy: -315.063
where: short stacking energy: -133.859
Base-Backbone interact. energy: -0.045
local terms energy: -157.062898
where:
bonds (distance) C4'-P energy: -31.956
bonds (distance) P-C4' energy: -29.964
flat angles C4'-P-C4' energy: -27.514
flat angles P-C4'-P energy: -24.569
tors. eta vs tors. theta energy: -43.060
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -473.034672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.034672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.780522 (E_RNA)
where:
Base-Base interactions energy: -327.560
where: short stacking energy: -124.025
Base-Backbone interact. energy: -0.305
local terms energy: -145.915275
where:
bonds (distance) C4'-P energy: -32.664
bonds (distance) P-C4' energy: -30.439
flat angles C4'-P-C4' energy: -25.532
flat angles P-C4'-P energy: -26.048
tors. eta vs tors. theta energy: -31.233
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: 10, replica: 2
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -447.502001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.502001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.764268 (E_RNA)
where:
Base-Base interactions energy: -313.272
where: short stacking energy: -128.740
Base-Backbone interact. energy: -0.787
local terms energy: -133.705093
where:
bonds (distance) C4'-P energy: -25.165
bonds (distance) P-C4' energy: -27.645
flat angles C4'-P-C4' energy: -29.784
flat angles P-C4'-P energy: -10.716
tors. eta vs tors. theta energy: -40.395
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: 156
Temperature: 0.900000
Total energy: -565.421123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.421123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.892677 (E_RNA)
where:
Base-Base interactions energy: -403.484
where: short stacking energy: -160.557
Base-Backbone interact. energy: -0.838
local terms energy: -161.570357
where:
bonds (distance) C4'-P energy: -32.032
bonds (distance) P-C4' energy: -25.307
flat angles C4'-P-C4' energy: -38.894
flat angles P-C4'-P energy: -17.999
tors. eta vs tors. theta energy: -47.339
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -550.291533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.291533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.638202 (E_RNA)
where:
Base-Base interactions energy: -376.026
where: short stacking energy: -164.376
Base-Backbone interact. energy: -0.590
local terms energy: -174.022185
where:
bonds (distance) C4'-P energy: -31.109
bonds (distance) P-C4' energy: -30.048
flat angles C4'-P-C4' energy: -33.116
flat angles P-C4'-P energy: -31.577
tors. eta vs tors. theta energy: -48.172
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: 4
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -501.519534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.519534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.940983 (E_RNA)
where:
Base-Base interactions energy: -344.284
where: short stacking energy: -135.528
Base-Backbone interact. energy: 1.339
local terms energy: -158.995972
where:
bonds (distance) C4'-P energy: -30.279
bonds (distance) P-C4' energy: -32.459
flat angles C4'-P-C4' energy: -38.044
flat angles P-C4'-P energy: -22.102
tors. eta vs tors. theta energy: -36.112
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: 8
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -506.192565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.192565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.405777 (E_RNA)
where:
Base-Base interactions energy: -344.850
where: short stacking energy: -145.804
Base-Backbone interact. energy: -0.986
local terms energy: -160.570287
where:
bonds (distance) C4'-P energy: -29.217
bonds (distance) P-C4' energy: -29.366
flat angles C4'-P-C4' energy: -32.264
flat angles P-C4'-P energy: -22.092
tors. eta vs tors. theta energy: -47.632
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: 9
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -482.855337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.855337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.126698 (E_RNA)
where:
Base-Base interactions energy: -327.118
where: short stacking energy: -135.818
Base-Backbone interact. energy: -0.260
local terms energy: -155.747898
where:
bonds (distance) C4'-P energy: -25.778
bonds (distance) P-C4' energy: -36.511
flat angles C4'-P-C4' energy: -34.028
flat angles P-C4'-P energy: -21.886
tors. eta vs tors. theta energy: -37.546
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -485.647050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.647050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.148373 (E_RNA)
where:
Base-Base interactions energy: -324.650
where: short stacking energy: -133.214
Base-Backbone interact. energy: -0.793
local terms energy: -160.705953
where:
bonds (distance) C4'-P energy: -33.290
bonds (distance) P-C4' energy: -35.322
flat angles C4'-P-C4' energy: -33.898
flat angles P-C4'-P energy: -19.005
tors. eta vs tors. theta energy: -39.191
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -481.385771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.385771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.006849 (E_RNA)
where:
Base-Base interactions energy: -314.346
where: short stacking energy: -127.548
Base-Backbone interact. energy: -0.008
local terms energy: -167.652941
where:
bonds (distance) C4'-P energy: -33.299
bonds (distance) P-C4' energy: -34.329
flat angles C4'-P-C4' energy: -35.413
flat angles P-C4'-P energy: -24.001
tors. eta vs tors. theta energy: -40.612
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: 8, replica: 3
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -477.613289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.613289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.538153 (E_RNA)
where:
Base-Base interactions energy: -329.706
where: short stacking energy: -137.080
Base-Backbone interact. energy: -0.761
local terms energy: -148.070893
where:
bonds (distance) C4'-P energy: -17.852
bonds (distance) P-C4' energy: -29.951
flat angles C4'-P-C4' energy: -34.596
flat angles P-C4'-P energy: -22.359
tors. eta vs tors. theta energy: -43.312
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: 10
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -475.324049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.324049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.927862 (E_RNA)
where:
Base-Base interactions energy: -336.473
where: short stacking energy: -128.662
Base-Backbone interact. energy: -0.454
local terms energy: -139.001290
where:
bonds (distance) C4'-P energy: -34.753
bonds (distance) P-C4' energy: -25.258
flat angles C4'-P-C4' energy: -32.256
flat angles P-C4'-P energy: -22.483
tors. eta vs tors. theta energy: -24.251
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: 10, replica: 2
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -435.774720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.774720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.430601 (E_RNA)
where:
Base-Base interactions energy: -291.516
where: short stacking energy: -117.961
Base-Backbone interact. energy: 0.289
local terms energy: -146.204022
where:
bonds (distance) C4'-P energy: -36.077
bonds (distance) P-C4' energy: -27.195
flat angles C4'-P-C4' energy: -33.582
flat angles P-C4'-P energy: -11.496
tors. eta vs tors. theta energy: -37.854
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -563.486109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.486109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.723025 (E_RNA)
where:
Base-Base interactions energy: -374.266
where: short stacking energy: -166.463
Base-Backbone interact. energy: -0.796
local terms energy: -188.660783
where:
bonds (distance) C4'-P energy: -32.036
bonds (distance) P-C4' energy: -37.902
flat angles C4'-P-C4' energy: -41.574
flat angles P-C4'-P energy: -30.545
tors. eta vs tors. theta energy: -46.603
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -555.534341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.534341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.792840 (E_RNA)
where:
Base-Base interactions energy: -380.309
where: short stacking energy: -160.618
Base-Backbone interact. energy: 0.751
local terms energy: -176.235702
where:
bonds (distance) C4'-P energy: -32.367
bonds (distance) P-C4' energy: -31.168
flat angles C4'-P-C4' energy: -37.497
flat angles P-C4'-P energy: -25.554
tors. eta vs tors. theta energy: -49.649
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: 4
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -508.979263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.979263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.780646 (E_RNA)
where:
Base-Base interactions energy: -348.691
where: short stacking energy: -134.053
Base-Backbone interact. energy: -0.695
local terms energy: -160.394018
where:
bonds (distance) C4'-P energy: -34.407
bonds (distance) P-C4' energy: -34.416
flat angles C4'-P-C4' energy: -27.754
flat angles P-C4'-P energy: -23.197
tors. eta vs tors. theta energy: -40.620
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: 9
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -495.400436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.400436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.058750 (E_RNA)
where:
Base-Base interactions energy: -335.685
where: short stacking energy: -140.643
Base-Backbone interact. energy: 0.070
local terms energy: -160.444002
where:
bonds (distance) C4'-P energy: -30.587
bonds (distance) P-C4' energy: -31.077
flat angles C4'-P-C4' energy: -37.607
flat angles P-C4'-P energy: -19.291
tors. eta vs tors. theta energy: -41.881
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -496.567024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.567024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.451556 (E_RNA)
where:
Base-Base interactions energy: -341.154
where: short stacking energy: -149.499
Base-Backbone interact. energy: -0.406
local terms energy: -155.891090
where:
bonds (distance) C4'-P energy: -25.683
bonds (distance) P-C4' energy: -29.150
flat angles C4'-P-C4' energy: -32.765
flat angles P-C4'-P energy: -22.778
tors. eta vs tors. theta energy: -45.516
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -484.207495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.207495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.884072 (E_RNA)
where:
Base-Base interactions energy: -322.966
where: short stacking energy: -128.512
Base-Backbone interact. energy: -0.347
local terms energy: -161.571158
where:
bonds (distance) C4'-P energy: -33.439
bonds (distance) P-C4' energy: -28.348
flat angles C4'-P-C4' energy: -34.988
flat angles P-C4'-P energy: -25.192
tors. eta vs tors. theta energy: -39.604
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -477.018180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.018180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.523248 (E_RNA)
where:
Base-Base interactions energy: -325.522
where: short stacking energy: -132.825
Base-Backbone interact. energy: 2.139
local terms energy: -154.139717
where:
bonds (distance) C4'-P energy: -27.548
bonds (distance) P-C4' energy: -31.938
flat angles C4'-P-C4' energy: -35.964
flat angles P-C4'-P energy: -20.849
tors. eta vs tors. theta energy: -37.841
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: 3
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -464.370490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.370490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.547795 (E_RNA)
where:
Base-Base interactions energy: -340.754
where: short stacking energy: -133.331
Base-Backbone interact. energy: -1.067
local terms energy: -123.727102
where:
bonds (distance) C4'-P energy: -18.937
bonds (distance) P-C4' energy: -28.979
flat angles C4'-P-C4' energy: -22.607
flat angles P-C4'-P energy: -16.454
tors. eta vs tors. theta energy: -36.750
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: 10
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -474.453547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.453547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.793314 (E_RNA)
where:
Base-Base interactions energy: -331.116
where: short stacking energy: -123.137
Base-Backbone interact. energy: -2.242
local terms energy: -141.435915
where:
bonds (distance) C4'-P energy: -35.846
bonds (distance) P-C4' energy: -25.990
flat angles C4'-P-C4' energy: -27.136
flat angles P-C4'-P energy: -18.972
tors. eta vs tors. theta energy: -33.492
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -448.857429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.857429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.779905 (E_RNA)
where:
Base-Base interactions energy: -325.147
where: short stacking energy: -131.507
Base-Backbone interact. energy: -0.369
local terms energy: -124.263891
where:
bonds (distance) C4'-P energy: -18.453
bonds (distance) P-C4' energy: -22.711
flat angles C4'-P-C4' energy: -25.682
flat angles P-C4'-P energy: -21.347
tors. eta vs tors. theta energy: -36.070
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -557.279449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.279449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.459895 (E_RNA)
where:
Base-Base interactions energy: -378.912
where: short stacking energy: -154.988
Base-Backbone interact. energy: -0.515
local terms energy: -178.032672
where:
bonds (distance) C4'-P energy: -35.010
bonds (distance) P-C4' energy: -36.051
flat angles C4'-P-C4' energy: -35.588
flat angles P-C4'-P energy: -20.889
tors. eta vs tors. theta energy: -50.494
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -538.792055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.792055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.718302 (E_RNA)
where:
Base-Base interactions energy: -372.424
where: short stacking energy: -151.799
Base-Backbone interact. energy: -0.220
local terms energy: -167.073591
where:
bonds (distance) C4'-P energy: -36.559
bonds (distance) P-C4' energy: -26.118
flat angles C4'-P-C4' energy: -35.189
flat angles P-C4'-P energy: -24.007
tors. eta vs tors. theta energy: -45.200
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: 3, replica: 4
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -526.688741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.688741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.236836 (E_RNA)
where:
Base-Base interactions energy: -365.832
where: short stacking energy: -163.549
Base-Backbone interact. energy: -0.160
local terms energy: -161.244468
where:
bonds (distance) C4'-P energy: -33.558
bonds (distance) P-C4' energy: -21.405
flat angles C4'-P-C4' energy: -38.424
flat angles P-C4'-P energy: -22.751
tors. eta vs tors. theta energy: -45.106
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: 9
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -506.094999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.094999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.690017 (E_RNA)
where:
Base-Base interactions energy: -343.190
where: short stacking energy: -135.434
Base-Backbone interact. energy: -0.217
local terms energy: -163.283451
where:
bonds (distance) C4'-P energy: -32.261
bonds (distance) P-C4' energy: -34.177
flat angles C4'-P-C4' energy: -33.390
flat angles P-C4'-P energy: -21.568
tors. eta vs tors. theta energy: -41.887
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: 8
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -502.250670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.250670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.081581 (E_RNA)
where:
Base-Base interactions energy: -354.117
where: short stacking energy: -142.703
Base-Backbone interact. energy: -1.159
local terms energy: -147.806428
where:
bonds (distance) C4'-P energy: -27.653
bonds (distance) P-C4' energy: -26.008
flat angles C4'-P-C4' energy: -38.181
flat angles P-C4'-P energy: -16.147
tors. eta vs tors. theta energy: -39.818
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: 6
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -473.272747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.272747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.484146 (E_RNA)
where:
Base-Base interactions energy: -328.715
where: short stacking energy: -136.862
Base-Backbone interact. energy: 0.107
local terms energy: -144.876295
where:
bonds (distance) C4'-P energy: -28.739
bonds (distance) P-C4' energy: -28.281
flat angles C4'-P-C4' energy: -31.300
flat angles P-C4'-P energy: -17.224
tors. eta vs tors. theta energy: -39.333
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -505.887666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.887666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.354021 (E_RNA)
where:
Base-Base interactions energy: -348.545
where: short stacking energy: -129.519
Base-Backbone interact. energy: -1.146
local terms energy: -156.662776
where:
bonds (distance) C4'-P energy: -28.591
bonds (distance) P-C4' energy: -27.637
flat angles C4'-P-C4' energy: -38.737
flat angles P-C4'-P energy: -24.881
tors. eta vs tors. theta energy: -36.817
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: 5
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -453.404951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.404951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.108738 (E_RNA)
where:
Base-Base interactions energy: -317.184
where: short stacking energy: -127.871
Base-Backbone interact. energy: -0.762
local terms energy: -136.162640
where:
bonds (distance) C4'-P energy: -24.706
bonds (distance) P-C4' energy: -21.996
flat angles C4'-P-C4' energy: -30.730
flat angles P-C4'-P energy: -20.057
tors. eta vs tors. theta energy: -38.673
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -455.091402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.091402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.446916 (E_RNA)
where:
Base-Base interactions energy: -324.001
where: short stacking energy: -123.402
Base-Backbone interact. energy: -0.486
local terms energy: -131.960215
where:
bonds (distance) C4'-P energy: -27.499
bonds (distance) P-C4' energy: -16.812
flat angles C4'-P-C4' energy: -27.415
flat angles P-C4'-P energy: -18.223
tors. eta vs tors. theta energy: -42.011
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -462.958012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.958012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.644880 (E_RNA)
where:
Base-Base interactions energy: -322.474
where: short stacking energy: -133.646
Base-Backbone interact. energy: -1.519
local terms energy: -139.652085
where:
bonds (distance) C4'-P energy: -25.444
bonds (distance) P-C4' energy: -26.643
flat angles C4'-P-C4' energy: -34.606
flat angles P-C4'-P energy: -15.142
tors. eta vs tors. theta energy: -37.817
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -556.197501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.197501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.417666 (E_RNA)
where:
Base-Base interactions energy: -388.345
where: short stacking energy: -154.989
Base-Backbone interact. energy: -0.360
local terms energy: -167.712712
where:
bonds (distance) C4'-P energy: -29.672
bonds (distance) P-C4' energy: -29.026
flat angles C4'-P-C4' energy: -37.225
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -49.107
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -546.658819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.658819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.605954 (E_RNA)
where:
Base-Base interactions energy: -366.619
where: short stacking energy: -163.275
Base-Backbone interact. energy: -0.542
local terms energy: -180.444876
where:
bonds (distance) C4'-P energy: -33.704
bonds (distance) P-C4' energy: -37.698
flat angles C4'-P-C4' energy: -35.445
flat angles P-C4'-P energy: -25.362
tors. eta vs tors. theta energy: -48.236
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: 3, replica: 4
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -518.461263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.461263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.558334 (E_RNA)
where:
Base-Base interactions energy: -366.841
where: short stacking energy: -158.543
Base-Backbone interact. energy: -0.175
local terms energy: -152.542552
where:
bonds (distance) C4'-P energy: -21.566
bonds (distance) P-C4' energy: -32.195
flat angles C4'-P-C4' energy: -35.888
flat angles P-C4'-P energy: -23.166
tors. eta vs tors. theta energy: -39.727
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -522.621449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.621449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.310265 (E_RNA)
where:
Base-Base interactions energy: -360.350
where: short stacking energy: -157.316
Base-Backbone interact. energy: -0.081
local terms energy: -162.878987
where:
bonds (distance) C4'-P energy: -33.866
bonds (distance) P-C4' energy: -25.823
flat angles C4'-P-C4' energy: -37.395
flat angles P-C4'-P energy: -19.778
tors. eta vs tors. theta energy: -46.016
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -498.345873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.345873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.764581 (E_RNA)
where:
Base-Base interactions energy: -344.450
where: short stacking energy: -144.918
Base-Backbone interact. energy: -0.116
local terms energy: -154.198326
where:
bonds (distance) C4'-P energy: -31.527
bonds (distance) P-C4' energy: -29.479
flat angles C4'-P-C4' energy: -27.268
flat angles P-C4'-P energy: -21.682
tors. eta vs tors. theta energy: -44.243
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -499.084496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.084496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.379254 (E_RNA)
where:
Base-Base interactions energy: -345.810
where: short stacking energy: -146.380
Base-Backbone interact. energy: -0.066
local terms energy: -154.503139
where:
bonds (distance) C4'-P energy: -28.295
bonds (distance) P-C4' energy: -30.256
flat angles C4'-P-C4' energy: -30.980
flat angles P-C4'-P energy: -23.987
tors. eta vs tors. theta energy: -40.984
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -480.547772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.547772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.311604 (E_RNA)
where:
Base-Base interactions energy: -337.527
where: short stacking energy: -132.633
Base-Backbone interact. energy: -0.548
local terms energy: -144.236639
where:
bonds (distance) C4'-P energy: -30.132
bonds (distance) P-C4' energy: -35.504
flat angles C4'-P-C4' energy: -28.794
flat angles P-C4'-P energy: -13.968
tors. eta vs tors. theta energy: -35.839
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: 8, replica: 2
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -473.289924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.289924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.728885 (E_RNA)
where:
Base-Base interactions energy: -320.298
where: short stacking energy: -116.430
Base-Backbone interact. energy: -0.821
local terms energy: -152.609820
where:
bonds (distance) C4'-P energy: -25.110
bonds (distance) P-C4' energy: -28.858
flat angles C4'-P-C4' energy: -28.883
flat angles P-C4'-P energy: -25.566
tors. eta vs tors. theta energy: -44.193
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -447.867457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.867457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.584097 (E_RNA)
where:
Base-Base interactions energy: -305.959
where: short stacking energy: -127.267
Base-Backbone interact. energy: -0.283
local terms energy: -144.341859
where:
bonds (distance) C4'-P energy: -28.482
bonds (distance) P-C4' energy: -25.033
flat angles C4'-P-C4' energy: -35.272
flat angles P-C4'-P energy: -20.592
tors. eta vs tors. theta energy: -34.963
Dist. restrs. and SS energy: 2.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -460.488256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.488256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.393440 (E_RNA)
where:
Base-Base interactions energy: -321.684
where: short stacking energy: -121.762
Base-Backbone interact. energy: 2.299
local terms energy: -142.007847
where:
bonds (distance) C4'-P energy: -33.515
bonds (distance) P-C4' energy: -29.815
flat angles C4'-P-C4' energy: -25.065
flat angles P-C4'-P energy: -20.396
tors. eta vs tors. theta energy: -33.217
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: 7
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -560.089509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.089509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.982705 (E_RNA)
where:
Base-Base interactions energy: -384.951
where: short stacking energy: -164.971
Base-Backbone interact. energy: -0.708
local terms energy: -175.324400
where:
bonds (distance) C4'-P energy: -29.845
bonds (distance) P-C4' energy: -38.398
flat angles C4'-P-C4' energy: -32.951
flat angles P-C4'-P energy: -26.515
tors. eta vs tors. theta energy: -47.614
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -550.755834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.755834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.517542 (E_RNA)
where:
Base-Base interactions energy: -376.675
where: short stacking energy: -157.306
Base-Backbone interact. energy: -0.767
local terms energy: -174.075917
where:
bonds (distance) C4'-P energy: -33.364
bonds (distance) P-C4' energy: -36.994
flat angles C4'-P-C4' energy: -35.766
flat angles P-C4'-P energy: -24.558
tors. eta vs tors. theta energy: -43.393
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: 3, replica: 8
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -517.625051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.625051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.583460 (E_RNA)
where:
Base-Base interactions energy: -353.677
where: short stacking energy: -155.290
Base-Backbone interact. energy: -0.969
local terms energy: -163.938011
where:
bonds (distance) C4'-P energy: -34.989
bonds (distance) P-C4' energy: -33.699
flat angles C4'-P-C4' energy: -28.386
flat angles P-C4'-P energy: -21.252
tors. eta vs tors. theta energy: -45.612
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: 4, replica: 4
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -511.074430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.074430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.720849 (E_RNA)
where:
Base-Base interactions energy: -349.593
where: short stacking energy: -142.179
Base-Backbone interact. energy: -0.695
local terms energy: -161.432052
where:
bonds (distance) C4'-P energy: -34.651
bonds (distance) P-C4' energy: -23.540
flat angles C4'-P-C4' energy: -29.184
flat angles P-C4'-P energy: -25.190
tors. eta vs tors. theta energy: -48.867
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -495.029042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.029042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.427235 (E_RNA)
where:
Base-Base interactions energy: -326.265
where: short stacking energy: -126.774
Base-Backbone interact. energy: -0.028
local terms energy: -169.134531
where:
bonds (distance) C4'-P energy: -28.604
bonds (distance) P-C4' energy: -33.905
flat angles C4'-P-C4' energy: -34.546
flat angles P-C4'-P energy: -27.193
tors. eta vs tors. theta energy: -44.886
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: 6
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -488.010832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.010832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.391774 (E_RNA)
where:
Base-Base interactions energy: -327.929
where: short stacking energy: -132.230
Base-Backbone interact. energy: -0.038
local terms energy: -160.424605
where:
bonds (distance) C4'-P energy: -23.034
bonds (distance) P-C4' energy: -33.718
flat angles C4'-P-C4' energy: -36.707
flat angles P-C4'-P energy: -26.021
tors. eta vs tors. theta energy: -40.945
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -473.801651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.801651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.111496 (E_RNA)
where:
Base-Base interactions energy: -333.811
where: short stacking energy: -147.650
Base-Backbone interact. energy: -0.013
local terms energy: -141.286735
where:
bonds (distance) C4'-P energy: -24.516
bonds (distance) P-C4' energy: -27.320
flat angles C4'-P-C4' energy: -26.335
flat angles P-C4'-P energy: -19.715
tors. eta vs tors. theta energy: -43.401
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -462.718283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.718283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.248765 (E_RNA)
where:
Base-Base interactions energy: -332.102
where: short stacking energy: -120.731
Base-Backbone interact. energy: 1.417
local terms energy: -132.564214
where:
bonds (distance) C4'-P energy: -22.330
bonds (distance) P-C4' energy: -29.237
flat angles C4'-P-C4' energy: -27.331
flat angles P-C4'-P energy: -20.030
tors. eta vs tors. theta energy: -33.637
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -454.473052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.473052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.346459 (E_RNA)
where:
Base-Base interactions energy: -307.226
where: short stacking energy: -131.910
Base-Backbone interact. energy: -0.157
local terms energy: -147.962519
where:
bonds (distance) C4'-P energy: -25.276
bonds (distance) P-C4' energy: -25.327
flat angles C4'-P-C4' energy: -30.697
flat angles P-C4'-P energy: -25.880
tors. eta vs tors. theta energy: -40.782
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -456.491815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.491815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.283496 (E_RNA)
where:
Base-Base interactions energy: -313.187
where: short stacking energy: -126.258
Base-Backbone interact. energy: -0.858
local terms energy: -143.238726
where:
bonds (distance) C4'-P energy: -30.912
bonds (distance) P-C4' energy: -28.292
flat angles C4'-P-C4' energy: -30.012
flat angles P-C4'-P energy: -17.873
tors. eta vs tors. theta energy: -36.149
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: 1, replica: 7
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -568.332164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.332164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.748584 (E_RNA)
where:
Base-Base interactions energy: -390.758
where: short stacking energy: -171.759
Base-Backbone interact. energy: 0.665
local terms energy: -178.655532
where:
bonds (distance) C4'-P energy: -31.446
bonds (distance) P-C4' energy: -34.297
flat angles C4'-P-C4' energy: -36.982
flat angles P-C4'-P energy: -21.908
tors. eta vs tors. theta energy: -54.022
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -531.440384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.440384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.169938 (E_RNA)
where:
Base-Base interactions energy: -369.823
where: short stacking energy: -149.567
Base-Backbone interact. energy: -0.178
local terms energy: -162.169320
where:
bonds (distance) C4'-P energy: -28.159
bonds (distance) P-C4' energy: -34.434
flat angles C4'-P-C4' energy: -33.153
flat angles P-C4'-P energy: -20.969
tors. eta vs tors. theta energy: -45.454
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: 3, replica: 1
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -541.978608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.978608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.558011 (E_RNA)
where:
Base-Base interactions energy: -379.151
where: short stacking energy: -142.919
Base-Backbone interact. energy: 0.409
local terms energy: -163.816233
where:
bonds (distance) C4'-P energy: -34.691
bonds (distance) P-C4' energy: -28.916
flat angles C4'-P-C4' energy: -33.023
flat angles P-C4'-P energy: -25.656
tors. eta vs tors. theta energy: -41.530
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: 4, replica: 4
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -510.064179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.064179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.117199 (E_RNA)
where:
Base-Base interactions energy: -344.974
where: short stacking energy: -153.068
Base-Backbone interact. energy: -0.184
local terms energy: -164.959402
where:
bonds (distance) C4'-P energy: -31.830
bonds (distance) P-C4' energy: -24.278
flat angles C4'-P-C4' energy: -38.273
flat angles P-C4'-P energy: -27.801
tors. eta vs tors. theta energy: -42.777
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: 5, replica: 9
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -496.365026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.365026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.332333 (E_RNA)
where:
Base-Base interactions energy: -334.369
where: short stacking energy: -144.069
Base-Backbone interact. energy: 0.334
local terms energy: -163.298040
where:
bonds (distance) C4'-P energy: -34.611
bonds (distance) P-C4' energy: -31.112
flat angles C4'-P-C4' energy: -28.462
flat angles P-C4'-P energy: -25.433
tors. eta vs tors. theta energy: -43.680
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: 2
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -490.205893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.205893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.913408 (E_RNA)
where:
Base-Base interactions energy: -342.765
where: short stacking energy: -140.032
Base-Backbone interact. energy: -0.948
local terms energy: -147.201288
where:
bonds (distance) C4'-P energy: -31.745
bonds (distance) P-C4' energy: -23.623
flat angles C4'-P-C4' energy: -34.091
flat angles P-C4'-P energy: -12.537
tors. eta vs tors. theta energy: -45.205
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -473.889349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.889349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.381932 (E_RNA)
where:
Base-Base interactions energy: -327.360
where: short stacking energy: -134.993
Base-Backbone interact. energy: -0.175
local terms energy: -146.846964
where:
bonds (distance) C4'-P energy: -28.735
bonds (distance) P-C4' energy: -26.543
flat angles C4'-P-C4' energy: -30.667
flat angles P-C4'-P energy: -19.096
tors. eta vs tors. theta energy: -41.805
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: 161
Temperature: 1.250000
Total energy: -467.903861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.903861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.803687 (E_RNA)
where:
Base-Base interactions energy: -305.747
where: short stacking energy: -134.295
Base-Backbone interact. energy: 0.538
local terms energy: -163.593932
where:
bonds (distance) C4'-P energy: -26.310
bonds (distance) P-C4' energy: -33.027
flat angles C4'-P-C4' energy: -35.959
flat angles P-C4'-P energy: -24.423
tors. eta vs tors. theta energy: -43.875
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: 9, replica: 3
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -476.830614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.830614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.827099 (E_RNA)
where:
Base-Base interactions energy: -327.982
where: short stacking energy: -124.524
Base-Backbone interact. energy: -0.567
local terms energy: -149.278063
where:
bonds (distance) C4'-P energy: -25.839
bonds (distance) P-C4' energy: -34.709
flat angles C4'-P-C4' energy: -33.286
flat angles P-C4'-P energy: -18.542
tors. eta vs tors. theta energy: -36.901
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -448.726821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.726821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.592813 (E_RNA)
where:
Base-Base interactions energy: -315.273
where: short stacking energy: -129.117
Base-Backbone interact. energy: -0.699
local terms energy: -133.620538
where:
bonds (distance) C4'-P energy: -24.593
bonds (distance) P-C4' energy: -26.981
flat angles C4'-P-C4' energy: -32.838
flat angles P-C4'-P energy: -14.773
tors. eta vs tors. theta energy: -34.435
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -558.694032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.694032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.514212 (E_RNA)
where:
Base-Base interactions energy: -384.368
where: short stacking energy: -168.430
Base-Backbone interact. energy: -0.284
local terms energy: -174.862941
where:
bonds (distance) C4'-P energy: -33.333
bonds (distance) P-C4' energy: -28.784
flat angles C4'-P-C4' energy: -37.385
flat angles P-C4'-P energy: -21.079
tors. eta vs tors. theta energy: -54.282
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -546.122206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.122206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.750429 (E_RNA)
where:
Base-Base interactions energy: -378.359
where: short stacking energy: -146.482
Base-Backbone interact. energy: -0.541
local terms energy: -167.850769
where:
bonds (distance) C4'-P energy: -30.638
bonds (distance) P-C4' energy: -32.220
flat angles C4'-P-C4' energy: -32.419
flat angles P-C4'-P energy: -25.262
tors. eta vs tors. theta energy: -47.313
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -516.081498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.081498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.997772 (E_RNA)
where:
Base-Base interactions energy: -338.935
where: short stacking energy: -141.902
Base-Backbone interact. energy: -0.183
local terms energy: -177.879936
where:
bonds (distance) C4'-P energy: -34.562
bonds (distance) P-C4' energy: -35.215
flat angles C4'-P-C4' energy: -31.000
flat angles P-C4'-P energy: -27.941
tors. eta vs tors. theta energy: -49.162
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -517.714224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.714224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.977456 (E_RNA)
where:
Base-Base interactions energy: -357.596
where: short stacking energy: -145.830
Base-Backbone interact. energy: -0.443
local terms energy: -159.938899
where:
bonds (distance) C4'-P energy: -26.915
bonds (distance) P-C4' energy: -30.180
flat angles C4'-P-C4' energy: -33.930
flat angles P-C4'-P energy: -20.621
tors. eta vs tors. theta energy: -48.293
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: 9
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -490.826458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.826458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.964714 (E_RNA)
where:
Base-Base interactions energy: -331.428
where: short stacking energy: -142.091
Base-Backbone interact. energy: -0.582
local terms energy: -158.954595
where:
bonds (distance) C4'-P energy: -34.930
bonds (distance) P-C4' energy: -26.363
flat angles C4'-P-C4' energy: -34.371
flat angles P-C4'-P energy: -20.233
tors. eta vs tors. theta energy: -43.058
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: 162
Temperature: 1.150000
Total energy: -488.336579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.336579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.004408 (E_RNA)
where:
Base-Base interactions energy: -326.215
where: short stacking energy: -131.781
Base-Backbone interact. energy: -0.185
local terms energy: -162.604792
where:
bonds (distance) C4'-P energy: -36.594
bonds (distance) P-C4' energy: -32.987
flat angles C4'-P-C4' energy: -31.728
flat angles P-C4'-P energy: -20.408
tors. eta vs tors. theta energy: -40.887
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: 5
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -472.979762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.979762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.139751 (E_RNA)
where:
Base-Base interactions energy: -328.237
where: short stacking energy: -133.619
Base-Backbone interact. energy: -0.334
local terms energy: -144.568010
where:
bonds (distance) C4'-P energy: -31.698
bonds (distance) P-C4' energy: -23.620
flat angles C4'-P-C4' energy: -31.369
flat angles P-C4'-P energy: -15.984
tors. eta vs tors. theta energy: -41.897
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -474.851470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.851470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.518682 (E_RNA)
where:
Base-Base interactions energy: -328.213
where: short stacking energy: -132.827
Base-Backbone interact. energy: -0.204
local terms energy: -147.102095
where:
bonds (distance) C4'-P energy: -32.068
bonds (distance) P-C4' energy: -27.488
flat angles C4'-P-C4' energy: -28.780
flat angles P-C4'-P energy: -18.714
tors. eta vs tors. theta energy: -40.052
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -448.752601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.752601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.057693 (E_RNA)
where:
Base-Base interactions energy: -321.682
where: short stacking energy: -133.852
Base-Backbone interact. energy: 0.144
local terms energy: -128.520402
where:
bonds (distance) C4'-P energy: -20.023
bonds (distance) P-C4' energy: -22.455
flat angles C4'-P-C4' energy: -24.466
flat angles P-C4'-P energy: -24.593
tors. eta vs tors. theta energy: -36.983
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: 3
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -460.490799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.490799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.035626 (E_RNA)
where:
Base-Base interactions energy: -323.962
where: short stacking energy: -127.615
Base-Backbone interact. energy: -0.219
local terms energy: -136.854866
where:
bonds (distance) C4'-P energy: -28.320
bonds (distance) P-C4' energy: -19.028
flat angles C4'-P-C4' energy: -33.102
flat angles P-C4'-P energy: -18.900
tors. eta vs tors. theta energy: -37.504
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -554.397979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.397979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.930965 (E_RNA)
where:
Base-Base interactions energy: -376.782
where: short stacking energy: -157.117
Base-Backbone interact. energy: -0.483
local terms energy: -177.665401
where:
bonds (distance) C4'-P energy: -36.956
bonds (distance) P-C4' energy: -29.499
flat angles C4'-P-C4' energy: -37.156
flat angles P-C4'-P energy: -26.558
tors. eta vs tors. theta energy: -47.496
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -543.509563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.509563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.879726 (E_RNA)
where:
Base-Base interactions energy: -375.175
where: short stacking energy: -148.281
Base-Backbone interact. energy: -0.333
local terms energy: -168.371570
where:
bonds (distance) C4'-P energy: -31.729
bonds (distance) P-C4' energy: -34.804
flat angles C4'-P-C4' energy: -34.782
flat angles P-C4'-P energy: -24.093
tors. eta vs tors. theta energy: -42.963
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -518.526787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.526787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.854442 (E_RNA)
where:
Base-Base interactions energy: -350.371
where: short stacking energy: -151.021
Base-Backbone interact. energy: -0.452
local terms energy: -168.032137
where:
bonds (distance) C4'-P energy: -31.243
bonds (distance) P-C4' energy: -31.297
flat angles C4'-P-C4' energy: -38.288
flat angles P-C4'-P energy: -22.074
tors. eta vs tors. theta energy: -45.131
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -517.099653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.099653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.418128 (E_RNA)
where:
Base-Base interactions energy: -350.164
where: short stacking energy: -137.378
Base-Backbone interact. energy: -0.219
local terms energy: -167.034959
where:
bonds (distance) C4'-P energy: -29.920
bonds (distance) P-C4' energy: -35.857
flat angles C4'-P-C4' energy: -36.179
flat angles P-C4'-P energy: -24.487
tors. eta vs tors. theta energy: -40.592
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -504.767566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.767566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.030343 (E_RNA)
where:
Base-Base interactions energy: -344.509
where: short stacking energy: -143.303
Base-Backbone interact. energy: -0.389
local terms energy: -160.132324
where:
bonds (distance) C4'-P energy: -29.847
bonds (distance) P-C4' energy: -32.001
flat angles C4'-P-C4' energy: -34.723
flat angles P-C4'-P energy: -22.418
tors. eta vs tors. theta energy: -41.144
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: 5
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -496.014596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.014596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.373317 (E_RNA)
where:
Base-Base interactions energy: -340.938
where: short stacking energy: -142.027
Base-Backbone interact. energy: 0.020
local terms energy: -155.455319
where:
bonds (distance) C4'-P energy: -23.443
bonds (distance) P-C4' energy: -33.686
flat angles C4'-P-C4' energy: -33.940
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -41.599
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -484.945971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.945971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.976324 (E_RNA)
where:
Base-Base interactions energy: -344.047
where: short stacking energy: -134.649
Base-Backbone interact. energy: -0.207
local terms energy: -141.722875
where:
bonds (distance) C4'-P energy: -29.050
bonds (distance) P-C4' energy: -24.220
flat angles C4'-P-C4' energy: -24.585
flat angles P-C4'-P energy: -21.975
tors. eta vs tors. theta energy: -41.893
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: 8, replica: 6
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -457.861430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.861430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.157162 (E_RNA)
where:
Base-Base interactions energy: -326.249
where: short stacking energy: -134.916
Base-Backbone interact. energy: 1.226
local terms energy: -134.133708
where:
bonds (distance) C4'-P energy: -19.884
bonds (distance) P-C4' energy: -26.023
flat angles C4'-P-C4' energy: -33.802
flat angles P-C4'-P energy: -21.348
tors. eta vs tors. theta energy: -33.077
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: 9, replica: 10
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -446.776266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.776266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.053814 (E_RNA)
where:
Base-Base interactions energy: -320.100
where: short stacking energy: -124.855
Base-Backbone interact. energy: -0.424
local terms energy: -126.530095
where:
bonds (distance) C4'-P energy: -22.846
bonds (distance) P-C4' energy: -23.234
flat angles C4'-P-C4' energy: -29.239
flat angles P-C4'-P energy: -18.097
tors. eta vs tors. theta energy: -33.115
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: 163
Temperature: 1.350000
Total energy: -488.530628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.530628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.861507 (E_RNA)
where:
Base-Base interactions energy: -351.927
where: short stacking energy: -132.274
Base-Backbone interact. energy: 2.869
local terms energy: -139.803135
where:
bonds (distance) C4'-P energy: -32.413
bonds (distance) P-C4' energy: -23.833
flat angles C4'-P-C4' energy: -26.344
flat angles P-C4'-P energy: -15.872
tors. eta vs tors. theta energy: -41.342
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: 1, replica: 8
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -537.278173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.278173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.785332 (E_RNA)
where:
Base-Base interactions energy: -369.999
where: short stacking energy: -146.014
Base-Backbone interact. energy: -0.410
local terms energy: -167.376159
where:
bonds (distance) C4'-P energy: -33.385
bonds (distance) P-C4' energy: -33.967
flat angles C4'-P-C4' energy: -36.924
flat angles P-C4'-P energy: -19.724
tors. eta vs tors. theta energy: -43.376
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: 7
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -553.411203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.411203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.723493 (E_RNA)
where:
Base-Base interactions energy: -384.456
where: short stacking energy: -164.453
Base-Backbone interact. energy: -0.752
local terms energy: -168.515505
where:
bonds (distance) C4'-P energy: -24.617
bonds (distance) P-C4' energy: -35.478
flat angles C4'-P-C4' energy: -36.197
flat angles P-C4'-P energy: -20.059
tors. eta vs tors. theta energy: -52.164
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: 1
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -528.666949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.666949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.131005 (E_RNA)
where:
Base-Base interactions energy: -365.688
where: short stacking energy: -141.215
Base-Backbone interact. energy: -0.155
local terms energy: -163.287682
where:
bonds (distance) C4'-P energy: -33.363
bonds (distance) P-C4' energy: -33.767
flat angles C4'-P-C4' energy: -33.589
flat angles P-C4'-P energy: -25.554
tors. eta vs tors. theta energy: -37.015
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -523.016485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.016485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.974279 (E_RNA)
where:
Base-Base interactions energy: -352.262
where: short stacking energy: -146.184
Base-Backbone interact. energy: -0.225
local terms energy: -171.487383
where:
bonds (distance) C4'-P energy: -32.154
bonds (distance) P-C4' energy: -35.899
flat angles C4'-P-C4' energy: -37.956
flat angles P-C4'-P energy: -19.639
tors. eta vs tors. theta energy: -45.839
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: 5, replica: 5
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -499.390263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.390263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.069968 (E_RNA)
where:
Base-Base interactions energy: -349.354
where: short stacking energy: -148.406
Base-Backbone interact. energy: -0.444
local terms energy: -150.271563
where:
bonds (distance) C4'-P energy: -28.513
bonds (distance) P-C4' energy: -37.361
flat angles C4'-P-C4' energy: -29.272
flat angles P-C4'-P energy: -20.020
tors. eta vs tors. theta energy: -35.105
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -479.211789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.211789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.500589 (E_RNA)
where:
Base-Base interactions energy: -318.323
where: short stacking energy: -112.050
Base-Backbone interact. energy: -1.041
local terms energy: -160.136636
where:
bonds (distance) C4'-P energy: -31.553
bonds (distance) P-C4' energy: -36.892
flat angles C4'-P-C4' energy: -35.538
flat angles P-C4'-P energy: -22.844
tors. eta vs tors. theta energy: -33.310
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: 2
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -468.616042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.616042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.512668 (E_RNA)
where:
Base-Base interactions energy: -336.500
where: short stacking energy: -133.262
Base-Backbone interact. energy: -0.727
local terms energy: -132.285404
where:
bonds (distance) C4'-P energy: -20.023
bonds (distance) P-C4' energy: -24.248
flat angles C4'-P-C4' energy: -32.591
flat angles P-C4'-P energy: -21.272
tors. eta vs tors. theta energy: -34.151
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -457.912238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.912238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.034757 (E_RNA)
where:
Base-Base interactions energy: -308.901
where: short stacking energy: -124.153
Base-Backbone interact. energy: -0.583
local terms energy: -148.550795
where:
bonds (distance) C4'-P energy: -29.171
bonds (distance) P-C4' energy: -30.066
flat angles C4'-P-C4' energy: -33.633
flat angles P-C4'-P energy: -17.670
tors. eta vs tors. theta energy: -38.011
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: 9, replica: 3
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -457.406000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.406000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.251394 (E_RNA)
where:
Base-Base interactions energy: -325.906
where: short stacking energy: -119.870
Base-Backbone interact. energy: -1.538
local terms energy: -130.807348
where:
bonds (distance) C4'-P energy: -21.886
bonds (distance) P-C4' energy: -27.519
flat angles C4'-P-C4' energy: -34.030
flat angles P-C4'-P energy: -10.677
tors. eta vs tors. theta energy: -36.696
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -453.115877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.115877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.003988 (E_RNA)
where:
Base-Base interactions energy: -325.834
where: short stacking energy: -122.790
Base-Backbone interact. energy: -1.025
local terms energy: -127.145746
where:
bonds (distance) C4'-P energy: -25.835
bonds (distance) P-C4' energy: -20.077
flat angles C4'-P-C4' energy: -28.894
flat angles P-C4'-P energy: -12.896
tors. eta vs tors. theta energy: -39.444
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -546.491547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.491547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.789035 (E_RNA)
where:
Base-Base interactions energy: -372.747
where: short stacking energy: -163.530
Base-Backbone interact. energy: -0.100
local terms energy: -173.942009
where:
bonds (distance) C4'-P energy: -29.103
bonds (distance) P-C4' energy: -38.107
flat angles C4'-P-C4' energy: -35.062
flat angles P-C4'-P energy: -24.988
tors. eta vs tors. theta energy: -46.682
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -566.398118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.398118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.756376 (E_RNA)
where:
Base-Base interactions energy: -392.263
where: short stacking energy: -163.025
Base-Backbone interact. energy: 0.100
local terms energy: -174.592630
where:
bonds (distance) C4'-P energy: -28.009
bonds (distance) P-C4' energy: -35.532
flat angles C4'-P-C4' energy: -35.998
flat angles P-C4'-P energy: -26.640
tors. eta vs tors. theta energy: -48.415
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -521.843420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.843420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.535750 (E_RNA)
where:
Base-Base interactions energy: -361.504
where: short stacking energy: -137.500
Base-Backbone interact. energy: -2.068
local terms energy: -158.963704
where:
bonds (distance) C4'-P energy: -31.376
bonds (distance) P-C4' energy: -24.665
flat angles C4'-P-C4' energy: -32.663
flat angles P-C4'-P energy: -23.603
tors. eta vs tors. theta energy: -46.656
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -508.827402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.827402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.289876 (E_RNA)
where:
Base-Base interactions energy: -347.231
where: short stacking energy: -147.388
Base-Backbone interact. energy: 0.004
local terms energy: -162.062604
where:
bonds (distance) C4'-P energy: -31.699
bonds (distance) P-C4' energy: -35.479
flat angles C4'-P-C4' energy: -32.156
flat angles P-C4'-P energy: -18.330
tors. eta vs tors. theta energy: -44.398
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: 4
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -509.877712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.877712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.236630 (E_RNA)
where:
Base-Base interactions energy: -354.090
where: short stacking energy: -151.063
Base-Backbone interact. energy: 0.793
local terms energy: -156.938997
where:
bonds (distance) C4'-P energy: -30.505
bonds (distance) P-C4' energy: -28.442
flat angles C4'-P-C4' energy: -32.372
flat angles P-C4'-P energy: -18.140
tors. eta vs tors. theta energy: -47.480
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: 9
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -485.890210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.890210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.425355 (E_RNA)
where:
Base-Base interactions energy: -348.290
where: short stacking energy: -138.796
Base-Backbone interact. energy: -0.142
local terms energy: -137.993405
where:
bonds (distance) C4'-P energy: -29.715
bonds (distance) P-C4' energy: -26.516
flat angles C4'-P-C4' energy: -29.587
flat angles P-C4'-P energy: -12.596
tors. eta vs tors. theta energy: -39.580
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -483.339258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.339258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.969351 (E_RNA)
where:
Base-Base interactions energy: -332.950
where: short stacking energy: -129.345
Base-Backbone interact. energy: -1.214
local terms energy: -149.804958
where:
bonds (distance) C4'-P energy: -28.140
bonds (distance) P-C4' energy: -27.243
flat angles C4'-P-C4' energy: -33.096
flat angles P-C4'-P energy: -21.537
tors. eta vs tors. theta energy: -39.789
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: 6
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -457.493015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.493015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.042564 (E_RNA)
where:
Base-Base interactions energy: -325.206
where: short stacking energy: -133.569
Base-Backbone interact. energy: -0.226
local terms energy: -132.610471
where:
bonds (distance) C4'-P energy: -21.877
bonds (distance) P-C4' energy: -18.144
flat angles C4'-P-C4' energy: -33.434
flat angles P-C4'-P energy: -18.907
tors. eta vs tors. theta energy: -40.249
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -480.471905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.471905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.275653 (E_RNA)
where:
Base-Base interactions energy: -331.688
where: short stacking energy: -124.755
Base-Backbone interact. energy: 0.034
local terms energy: -149.622320
where:
bonds (distance) C4'-P energy: -27.544
bonds (distance) P-C4' energy: -28.680
flat angles C4'-P-C4' energy: -28.534
flat angles P-C4'-P energy: -28.709
tors. eta vs tors. theta energy: -36.156
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -422.262679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.262679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.833311 (E_RNA)
where:
Base-Base interactions energy: -298.225
where: short stacking energy: -120.500
Base-Backbone interact. energy: -0.924
local terms energy: -123.684107
where:
bonds (distance) C4'-P energy: -26.096
bonds (distance) P-C4' energy: -25.044
flat angles C4'-P-C4' energy: -32.586
flat angles P-C4'-P energy: -11.239
tors. eta vs tors. theta energy: -28.719
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -559.277648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.277648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.554777 (E_RNA)
where:
Base-Base interactions energy: -374.451
where: short stacking energy: -160.982
Base-Backbone interact. energy: -0.300
local terms energy: -184.803336
where:
bonds (distance) C4'-P energy: -36.218
bonds (distance) P-C4' energy: -33.525
flat angles C4'-P-C4' energy: -38.334
flat angles P-C4'-P energy: -24.949
tors. eta vs tors. theta energy: -51.777
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: 8
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -535.278871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.278871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.456113 (E_RNA)
where:
Base-Base interactions energy: -368.097
where: short stacking energy: -162.027
Base-Backbone interact. energy: -0.209
local terms energy: -167.149547
where:
bonds (distance) C4'-P energy: -30.647
bonds (distance) P-C4' energy: -30.810
flat angles C4'-P-C4' energy: -36.070
flat angles P-C4'-P energy: -23.440
tors. eta vs tors. theta energy: -46.183
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -514.480527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.480527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.880431 (E_RNA)
where:
Base-Base interactions energy: -346.931
where: short stacking energy: -153.273
Base-Backbone interact. energy: -0.118
local terms energy: -167.831159
where:
bonds (distance) C4'-P energy: -30.179
bonds (distance) P-C4' energy: -36.897
flat angles C4'-P-C4' energy: -35.677
flat angles P-C4'-P energy: -16.925
tors. eta vs tors. theta energy: -48.152
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -522.769833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.769833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.042797 (E_RNA)
where:
Base-Base interactions energy: -371.195
where: short stacking energy: -147.810
Base-Backbone interact. energy: -0.880
local terms energy: -150.968450
where:
bonds (distance) C4'-P energy: -27.514
bonds (distance) P-C4' energy: -31.785
flat angles C4'-P-C4' energy: -30.523
flat angles P-C4'-P energy: -20.858
tors. eta vs tors. theta energy: -40.289
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: 9
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -497.263426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.263426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.449619 (E_RNA)
where:
Base-Base interactions energy: -329.509
where: short stacking energy: -132.048
Base-Backbone interact. energy: -0.653
local terms energy: -167.287366
where:
bonds (distance) C4'-P energy: -35.127
bonds (distance) P-C4' energy: -36.996
flat angles C4'-P-C4' energy: -31.184
flat angles P-C4'-P energy: -21.143
tors. eta vs tors. theta energy: -42.837
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -491.072135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.072135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.362715 (E_RNA)
where:
Base-Base interactions energy: -339.490
where: short stacking energy: -140.105
Base-Backbone interact. energy: -0.804
local terms energy: -151.068543
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -22.573
flat angles C4'-P-C4' energy: -32.713
flat angles P-C4'-P energy: -24.024
tors. eta vs tors. theta energy: -45.236
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -474.627092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.627092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.230181 (E_RNA)
where:
Base-Base interactions energy: -327.270
where: short stacking energy: -130.964
Base-Backbone interact. energy: -0.654
local terms energy: -147.305723
where:
bonds (distance) C4'-P energy: -31.084
bonds (distance) P-C4' energy: -30.820
flat angles C4'-P-C4' energy: -31.454
flat angles P-C4'-P energy: -16.538
tors. eta vs tors. theta energy: -37.409
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -451.910756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.910756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.400599 (E_RNA)
where:
Base-Base interactions energy: -305.722
where: short stacking energy: -121.650
Base-Backbone interact. energy: -0.795
local terms energy: -145.883285
where:
bonds (distance) C4'-P energy: -26.737
bonds (distance) P-C4' energy: -28.807
flat angles C4'-P-C4' energy: -35.523
flat angles P-C4'-P energy: -18.074
tors. eta vs tors. theta energy: -36.742
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -466.893708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.893708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.558449 (E_RNA)
where:
Base-Base interactions energy: -319.615
where: short stacking energy: -130.050
Base-Backbone interact. energy: -0.853
local terms energy: -147.091028
where:
bonds (distance) C4'-P energy: -24.377
bonds (distance) P-C4' energy: -27.729
flat angles C4'-P-C4' energy: -32.957
flat angles P-C4'-P energy: -22.182
tors. eta vs tors. theta energy: -39.846
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -424.272532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.272532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.600060 (E_RNA)
where:
Base-Base interactions energy: -296.382
where: short stacking energy: -124.071
Base-Backbone interact. energy: 2.522
local terms energy: -130.740892
where:
bonds (distance) C4'-P energy: -18.802
bonds (distance) P-C4' energy: -22.980
flat angles C4'-P-C4' energy: -32.940
flat angles P-C4'-P energy: -16.073
tors. eta vs tors. theta energy: -39.946
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: 1, replica: 7
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -565.464768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.464768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.786824 (E_RNA)
where:
Base-Base interactions energy: -392.954
where: short stacking energy: -163.305
Base-Backbone interact. energy: -0.862
local terms energy: -171.971450
where:
bonds (distance) C4'-P energy: -28.775
bonds (distance) P-C4' energy: -36.852
flat angles C4'-P-C4' energy: -38.056
flat angles P-C4'-P energy: -17.161
tors. eta vs tors. theta energy: -51.127
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: 8
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -546.586986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.586986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.745315 (E_RNA)
where:
Base-Base interactions energy: -370.261
where: short stacking energy: -154.512
Base-Backbone interact. energy: -0.852
local terms energy: -176.632204
where:
bonds (distance) C4'-P energy: -35.368
bonds (distance) P-C4' energy: -33.144
flat angles C4'-P-C4' energy: -38.460
flat angles P-C4'-P energy: -20.174
tors. eta vs tors. theta energy: -49.487
Dist. restrs. and SS energy: 1.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -514.029532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.029532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.662129 (E_RNA)
where:
Base-Base interactions energy: -346.044
where: short stacking energy: -150.657
Base-Backbone interact. energy: -0.019
local terms energy: -168.598816
where:
bonds (distance) C4'-P energy: -27.507
bonds (distance) P-C4' energy: -36.769
flat angles C4'-P-C4' energy: -37.125
flat angles P-C4'-P energy: -18.049
tors. eta vs tors. theta energy: -49.148
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -521.419983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.419983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.935526 (E_RNA)
where:
Base-Base interactions energy: -367.546
where: short stacking energy: -140.668
Base-Backbone interact. energy: -0.187
local terms energy: -154.202676
where:
bonds (distance) C4'-P energy: -28.818
bonds (distance) P-C4' energy: -33.632
flat angles C4'-P-C4' energy: -32.006
flat angles P-C4'-P energy: -15.951
tors. eta vs tors. theta energy: -43.796
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: 9
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -487.595412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.595412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.066114 (E_RNA)
where:
Base-Base interactions energy: -345.014
where: short stacking energy: -137.584
Base-Backbone interact. energy: -1.172
local terms energy: -141.880625
where:
bonds (distance) C4'-P energy: -30.927
bonds (distance) P-C4' energy: -22.928
flat angles C4'-P-C4' energy: -33.175
flat angles P-C4'-P energy: -16.965
tors. eta vs tors. theta energy: -37.885
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -498.114906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.114906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.359788 (E_RNA)
where:
Base-Base interactions energy: -338.846
where: short stacking energy: -153.189
Base-Backbone interact. energy: 0.317
local terms energy: -159.831170
where:
bonds (distance) C4'-P energy: -27.968
bonds (distance) P-C4' energy: -31.700
flat angles C4'-P-C4' energy: -35.425
flat angles P-C4'-P energy: -16.537
tors. eta vs tors. theta energy: -48.201
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -471.695006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.695006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.080436 (E_RNA)
where:
Base-Base interactions energy: -328.820
where: short stacking energy: -133.328
Base-Backbone interact. energy: -0.870
local terms energy: -142.390743
where:
bonds (distance) C4'-P energy: -28.538
bonds (distance) P-C4' energy: -20.483
flat angles C4'-P-C4' energy: -30.711
flat angles P-C4'-P energy: -23.874
tors. eta vs tors. theta energy: -38.785
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: 8, replica: 3
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -449.817416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.817416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.293839 (E_RNA)
where:
Base-Base interactions energy: -303.315
where: short stacking energy: -121.797
Base-Backbone interact. energy: -0.826
local terms energy: -146.152822
where:
bonds (distance) C4'-P energy: -27.678
bonds (distance) P-C4' energy: -36.281
flat angles C4'-P-C4' energy: -30.748
flat angles P-C4'-P energy: -19.353
tors. eta vs tors. theta energy: -32.092
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: 6
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -456.082055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.082055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.305042 (E_RNA)
where:
Base-Base interactions energy: -316.347
where: short stacking energy: -127.616
Base-Backbone interact. energy: -1.056
local terms energy: -139.901182
where:
bonds (distance) C4'-P energy: -32.530
bonds (distance) P-C4' energy: -21.450
flat angles C4'-P-C4' energy: -32.084
flat angles P-C4'-P energy: -20.074
tors. eta vs tors. theta energy: -33.763
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -433.684778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.684778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.421194 (E_RNA)
where:
Base-Base interactions energy: -292.714
where: short stacking energy: -129.755
Base-Backbone interact. energy: -0.498
local terms energy: -141.209349
where:
bonds (distance) C4'-P energy: -32.119
bonds (distance) P-C4' energy: -19.440
flat angles C4'-P-C4' energy: -33.580
flat angles P-C4'-P energy: -21.067
tors. eta vs tors. theta energy: -35.003
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: 8
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -552.021274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.021274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.699294 (E_RNA)
where:
Base-Base interactions energy: -369.136
where: short stacking energy: -152.513
Base-Backbone interact. energy: -0.898
local terms energy: -182.665753
where:
bonds (distance) C4'-P energy: -37.403
bonds (distance) P-C4' energy: -32.558
flat angles C4'-P-C4' energy: -36.297
flat angles P-C4'-P energy: -27.397
tors. eta vs tors. theta energy: -49.011
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -548.101773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.101773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.871560 (E_RNA)
where:
Base-Base interactions energy: -369.789
where: short stacking energy: -153.691
Base-Backbone interact. energy: -0.158
local terms energy: -178.923953
where:
bonds (distance) C4'-P energy: -32.282
bonds (distance) P-C4' energy: -37.248
flat angles C4'-P-C4' energy: -37.386
flat angles P-C4'-P energy: -20.194
tors. eta vs tors. theta energy: -51.815
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -521.778606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.778606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.468662 (E_RNA)
where:
Base-Base interactions energy: -346.924
where: short stacking energy: -142.962
Base-Backbone interact. energy: -0.603
local terms energy: -174.941208
where:
bonds (distance) C4'-P energy: -33.974
bonds (distance) P-C4' energy: -35.038
flat angles C4'-P-C4' energy: -38.003
flat angles P-C4'-P energy: -22.623
tors. eta vs tors. theta energy: -45.303
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: 1
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -534.309833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.309833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.489169 (E_RNA)
where:
Base-Base interactions energy: -373.513
where: short stacking energy: -152.606
Base-Backbone interact. energy: 0.657
local terms energy: -161.632644
where:
bonds (distance) C4'-P energy: -31.482
bonds (distance) P-C4' energy: -30.126
flat angles C4'-P-C4' energy: -32.923
flat angles P-C4'-P energy: -21.330
tors. eta vs tors. theta energy: -45.771
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -491.841373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.841373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.019031 (E_RNA)
where:
Base-Base interactions energy: -351.158
where: short stacking energy: -155.836
Base-Backbone interact. energy: 0.324
local terms energy: -145.184811
where:
bonds (distance) C4'-P energy: -33.817
bonds (distance) P-C4' energy: -25.741
flat angles C4'-P-C4' energy: -31.729
flat angles P-C4'-P energy: -15.662
tors. eta vs tors. theta energy: -38.237
Dist. restrs. and SS energy: 4.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -500.408336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.408336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.793985 (E_RNA)
where:
Base-Base interactions energy: -341.883
where: short stacking energy: -143.769
Base-Backbone interact. energy: -0.118
local terms energy: -158.792980
where:
bonds (distance) C4'-P energy: -30.825
bonds (distance) P-C4' energy: -24.281
flat angles C4'-P-C4' energy: -35.690
flat angles P-C4'-P energy: -26.686
tors. eta vs tors. theta energy: -41.311
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -456.370786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.370786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.072562 (E_RNA)
where:
Base-Base interactions energy: -317.571
where: short stacking energy: -127.426
Base-Backbone interact. energy: -0.067
local terms energy: -139.434231
where:
bonds (distance) C4'-P energy: -22.362
bonds (distance) P-C4' energy: -27.710
flat angles C4'-P-C4' energy: -26.404
flat angles P-C4'-P energy: -21.243
tors. eta vs tors. theta energy: -41.716
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -453.030577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.030577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.092487 (E_RNA)
where:
Base-Base interactions energy: -322.899
where: short stacking energy: -115.807
Base-Backbone interact. energy: -0.468
local terms energy: -130.725210
where:
bonds (distance) C4'-P energy: -21.465
bonds (distance) P-C4' energy: -27.356
flat angles C4'-P-C4' energy: -26.973
flat angles P-C4'-P energy: -18.189
tors. eta vs tors. theta energy: -36.742
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: 10
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -441.474616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.474616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.694962 (E_RNA)
where:
Base-Base interactions energy: -315.094
where: short stacking energy: -122.403
Base-Backbone interact. energy: 0.678
local terms energy: -128.279279
where:
bonds (distance) C4'-P energy: -20.627
bonds (distance) P-C4' energy: -28.477
flat angles C4'-P-C4' energy: -23.646
flat angles P-C4'-P energy: -22.535
tors. eta vs tors. theta energy: -32.994
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -442.464228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.464228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.931352 (E_RNA)
where:
Base-Base interactions energy: -311.369
where: short stacking energy: -127.163
Base-Backbone interact. energy: -0.007
local terms energy: -131.555633
where:
bonds (distance) C4'-P energy: -33.291
bonds (distance) P-C4' energy: -28.215
flat angles C4'-P-C4' energy: -21.141
flat angles P-C4'-P energy: -11.915
tors. eta vs tors. theta energy: -36.993
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -557.256443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.256443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.582063 (E_RNA)
where:
Base-Base interactions energy: -383.362
where: short stacking energy: -161.053
Base-Backbone interact. energy: 0.340
local terms energy: -174.559360
where:
bonds (distance) C4'-P energy: -36.268
bonds (distance) P-C4' energy: -31.811
flat angles C4'-P-C4' energy: -34.839
flat angles P-C4'-P energy: -24.033
tors. eta vs tors. theta energy: -47.609
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: 5
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -526.339428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.339428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.767645 (E_RNA)
where:
Base-Base interactions energy: -369.542
where: short stacking energy: -156.702
Base-Backbone interact. energy: -0.290
local terms energy: -157.935530
where:
bonds (distance) C4'-P energy: -30.913
bonds (distance) P-C4' energy: -31.743
flat angles C4'-P-C4' energy: -26.973
flat angles P-C4'-P energy: -20.501
tors. eta vs tors. theta energy: -47.806
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: 3, replica: 7
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -535.818016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.818016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.537170 (E_RNA)
where:
Base-Base interactions energy: -370.865
where: short stacking energy: -156.931
Base-Backbone interact. energy: -0.132
local terms energy: -165.540705
where:
bonds (distance) C4'-P energy: -28.299
bonds (distance) P-C4' energy: -37.187
flat angles C4'-P-C4' energy: -37.393
flat angles P-C4'-P energy: -18.712
tors. eta vs tors. theta energy: -43.950
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -505.294441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.294441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.155802 (E_RNA)
where:
Base-Base interactions energy: -350.896
where: short stacking energy: -152.980
Base-Backbone interact. energy: -0.042
local terms energy: -157.216907
where:
bonds (distance) C4'-P energy: -26.299
bonds (distance) P-C4' energy: -30.676
flat angles C4'-P-C4' energy: -31.826
flat angles P-C4'-P energy: -23.549
tors. eta vs tors. theta energy: -44.866
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: 5, replica: 1
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -515.357295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.357295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.018321 (E_RNA)
where:
Base-Base interactions energy: -359.840
where: short stacking energy: -142.596
Base-Backbone interact. energy: -0.404
local terms energy: -155.774543
where:
bonds (distance) C4'-P energy: -27.323
bonds (distance) P-C4' energy: -36.973
flat angles C4'-P-C4' energy: -26.779
flat angles P-C4'-P energy: -19.311
tors. eta vs tors. theta energy: -45.389
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -494.725426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.725426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.272335 (E_RNA)
where:
Base-Base interactions energy: -337.027
where: short stacking energy: -141.205
Base-Backbone interact. energy: -0.538
local terms energy: -157.707817
where:
bonds (distance) C4'-P energy: -30.711
bonds (distance) P-C4' energy: -29.033
flat angles C4'-P-C4' energy: -27.230
flat angles P-C4'-P energy: -22.721
tors. eta vs tors. theta energy: -48.012
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: 2
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -472.852645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.852645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.339348 (E_RNA)
where:
Base-Base interactions energy: -322.221
where: short stacking energy: -126.800
Base-Backbone interact. energy: -0.342
local terms energy: -150.776529
where:
bonds (distance) C4'-P energy: -29.032
bonds (distance) P-C4' energy: -27.102
flat angles C4'-P-C4' energy: -34.682
flat angles P-C4'-P energy: -23.544
tors. eta vs tors. theta energy: -36.416
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: 10
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -454.430148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.430148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.702297 (E_RNA)
where:
Base-Base interactions energy: -310.328
where: short stacking energy: -118.398
Base-Backbone interact. energy: 2.089
local terms energy: -146.463579
where:
bonds (distance) C4'-P energy: -27.258
bonds (distance) P-C4' energy: -32.005
flat angles C4'-P-C4' energy: -28.652
flat angles P-C4'-P energy: -20.694
tors. eta vs tors. theta energy: -37.855
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -425.213287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.213287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.542391 (E_RNA)
where:
Base-Base interactions energy: -311.929
where: short stacking energy: -105.382
Base-Backbone interact. energy: -0.083
local terms energy: -113.530685
where:
bonds (distance) C4'-P energy: -30.252
bonds (distance) P-C4' energy: -22.876
flat angles C4'-P-C4' energy: -25.926
flat angles P-C4'-P energy: -11.736
tors. eta vs tors. theta energy: -22.741
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -450.279644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.279644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.970558 (E_RNA)
where:
Base-Base interactions energy: -308.349
where: short stacking energy: -122.633
Base-Backbone interact. energy: -0.174
local terms energy: -142.447405
where:
bonds (distance) C4'-P energy: -19.312
bonds (distance) P-C4' energy: -29.245
flat angles C4'-P-C4' energy: -35.854
flat angles P-C4'-P energy: -23.194
tors. eta vs tors. theta energy: -34.843
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: 8
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -570.662261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.662261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.395675 (E_RNA)
where:
Base-Base interactions energy: -387.743
where: short stacking energy: -158.752
Base-Backbone interact. energy: -0.614
local terms energy: -183.038743
where:
bonds (distance) C4'-P energy: -37.062
bonds (distance) P-C4' energy: -36.659
flat angles C4'-P-C4' energy: -36.159
flat angles P-C4'-P energy: -20.270
tors. eta vs tors. theta energy: -52.889
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: 2, replica: 5
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -539.368649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.368649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.569289 (E_RNA)
where:
Base-Base interactions energy: -370.710
where: short stacking energy: -142.312
Base-Backbone interact. energy: 0.277
local terms energy: -169.136653
where:
bonds (distance) C4'-P energy: -34.353
bonds (distance) P-C4' energy: -36.447
flat angles C4'-P-C4' energy: -33.522
flat angles P-C4'-P energy: -22.800
tors. eta vs tors. theta energy: -42.014
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -540.181389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.181389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.477343 (E_RNA)
where:
Base-Base interactions energy: -364.257
where: short stacking energy: -145.685
Base-Backbone interact. energy: -0.330
local terms energy: -176.890511
where:
bonds (distance) C4'-P energy: -34.007
bonds (distance) P-C4' energy: -34.356
flat angles C4'-P-C4' energy: -38.194
flat angles P-C4'-P energy: -22.297
tors. eta vs tors. theta energy: -48.037
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: 4, replica: 9
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -519.053783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.053783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.226203 (E_RNA)
where:
Base-Base interactions energy: -347.225
where: short stacking energy: -154.561
Base-Backbone interact. energy: -0.152
local terms energy: -172.849195
where:
bonds (distance) C4'-P energy: -31.880
bonds (distance) P-C4' energy: -36.480
flat angles C4'-P-C4' energy: -37.087
flat angles P-C4'-P energy: -23.941
tors. eta vs tors. theta energy: -43.461
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -507.635309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.635309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.475330 (E_RNA)
where:
Base-Base interactions energy: -351.923
where: short stacking energy: -141.720
Base-Backbone interact. energy: -1.001
local terms energy: -155.551113
where:
bonds (distance) C4'-P energy: -29.089
bonds (distance) P-C4' energy: -23.713
flat angles C4'-P-C4' energy: -34.047
flat angles P-C4'-P energy: -28.821
tors. eta vs tors. theta energy: -39.881
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -497.985519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.985519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.938640 (E_RNA)
where:
Base-Base interactions energy: -336.779
where: short stacking energy: -146.210
Base-Backbone interact. energy: -0.422
local terms energy: -161.738028
where:
bonds (distance) C4'-P energy: -27.711
bonds (distance) P-C4' energy: -31.863
flat angles C4'-P-C4' energy: -33.147
flat angles P-C4'-P energy: -23.161
tors. eta vs tors. theta energy: -45.855
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: 7, replica: 10
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -467.119771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.119771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.955474 (E_RNA)
where:
Base-Base interactions energy: -311.442
where: short stacking energy: -125.800
Base-Backbone interact. energy: -0.161
local terms energy: -157.352659
where:
bonds (distance) C4'-P energy: -25.154
bonds (distance) P-C4' energy: -35.123
flat angles C4'-P-C4' energy: -33.486
flat angles P-C4'-P energy: -24.288
tors. eta vs tors. theta energy: -39.303
Dist. restrs. and SS energy: 1.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -459.083669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.083669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.429784 (E_RNA)
where:
Base-Base interactions energy: -314.610
where: short stacking energy: -131.208
Base-Backbone interact. energy: -0.225
local terms energy: -144.594899
where:
bonds (distance) C4'-P energy: -22.380
bonds (distance) P-C4' energy: -30.394
flat angles C4'-P-C4' energy: -29.275
flat angles P-C4'-P energy: -24.726
tors. eta vs tors. theta energy: -37.820
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -447.799640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.799640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.545462 (E_RNA)
where:
Base-Base interactions energy: -295.883
where: short stacking energy: -116.367
Base-Backbone interact. energy: -0.403
local terms energy: -152.259914
where:
bonds (distance) C4'-P energy: -33.478
bonds (distance) P-C4' energy: -26.641
flat angles C4'-P-C4' energy: -27.431
flat angles P-C4'-P energy: -26.585
tors. eta vs tors. theta energy: -38.125
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: 10, replica: 3
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -461.809988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.809988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.445212 (E_RNA)
where:
Base-Base interactions energy: -326.704
where: short stacking energy: -127.959
Base-Backbone interact. energy: -0.361
local terms energy: -135.379904
where:
bonds (distance) C4'-P energy: -28.503
bonds (distance) P-C4' energy: -20.921
flat angles C4'-P-C4' energy: -30.657
flat angles P-C4'-P energy: -14.706
tors. eta vs tors. theta energy: -40.593
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: 8
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -560.090835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.090835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.657503 (E_RNA)
where:
Base-Base interactions energy: -386.831
where: short stacking energy: -153.314
Base-Backbone interact. energy: -0.654
local terms energy: -173.172941
where:
bonds (distance) C4'-P energy: -31.165
bonds (distance) P-C4' energy: -37.517
flat angles C4'-P-C4' energy: -35.486
flat angles P-C4'-P energy: -23.429
tors. eta vs tors. theta energy: -45.575
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: 5
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -546.271473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.271473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.785717 (E_RNA)
where:
Base-Base interactions energy: -377.076
where: short stacking energy: -151.019
Base-Backbone interact. energy: -0.276
local terms energy: -169.433677
where:
bonds (distance) C4'-P energy: -35.350
bonds (distance) P-C4' energy: -31.991
flat angles C4'-P-C4' energy: -38.584
flat angles P-C4'-P energy: -19.882
tors. eta vs tors. theta energy: -43.627
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: 7
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -534.819682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.819682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.341749 (E_RNA)
where:
Base-Base interactions energy: -364.514
where: short stacking energy: -147.785
Base-Backbone interact. energy: 1.083
local terms energy: -171.910839
where:
bonds (distance) C4'-P energy: -32.957
bonds (distance) P-C4' energy: -36.066
flat angles C4'-P-C4' energy: -32.433
flat angles P-C4'-P energy: -28.258
tors. eta vs tors. theta energy: -42.197
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -493.595109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.595109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.221906 (E_RNA)
where:
Base-Base interactions energy: -339.335
where: short stacking energy: -139.209
Base-Backbone interact. energy: -0.378
local terms energy: -154.509354
where:
bonds (distance) C4'-P energy: -36.074
bonds (distance) P-C4' energy: -24.212
flat angles C4'-P-C4' energy: -33.630
flat angles P-C4'-P energy: -22.362
tors. eta vs tors. theta energy: -38.232
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -499.578960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.578960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.904354 (E_RNA)
where:
Base-Base interactions energy: -341.103
where: short stacking energy: -145.940
Base-Backbone interact. energy: -0.336
local terms energy: -158.465350
where:
bonds (distance) C4'-P energy: -33.233
bonds (distance) P-C4' energy: -25.284
flat angles C4'-P-C4' energy: -33.465
flat angles P-C4'-P energy: -23.738
tors. eta vs tors. theta energy: -42.745
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -499.776314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.776314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.643499 (E_RNA)
where:
Base-Base interactions energy: -334.681
where: short stacking energy: -149.445
Base-Backbone interact. energy: 0.390
local terms energy: -166.352668
where:
bonds (distance) C4'-P energy: -31.580
bonds (distance) P-C4' energy: -32.418
flat angles C4'-P-C4' energy: -34.141
flat angles P-C4'-P energy: -20.865
tors. eta vs tors. theta energy: -47.349
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: 7, replica: 1
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -483.179194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.179194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.581284 (E_RNA)
where:
Base-Base interactions energy: -351.082
where: short stacking energy: -135.864
Base-Backbone interact. energy: -0.751
local terms energy: -131.747909
where:
bonds (distance) C4'-P energy: -26.616
bonds (distance) P-C4' energy: -28.700
flat angles C4'-P-C4' energy: -25.329
flat angles P-C4'-P energy: -16.752
tors. eta vs tors. theta energy: -34.351
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: 8, replica: 2
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -458.806071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.806071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.297403 (E_RNA)
where:
Base-Base interactions energy: -309.349
where: short stacking energy: -123.455
Base-Backbone interact. energy: -0.345
local terms energy: -149.603057
where:
bonds (distance) C4'-P energy: -27.333
bonds (distance) P-C4' energy: -31.095
flat angles C4'-P-C4' energy: -34.276
flat angles P-C4'-P energy: -22.031
tors. eta vs tors. theta energy: -34.867
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: 6
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -446.109583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.109583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.923975 (E_RNA)
where:
Base-Base interactions energy: -313.544
where: short stacking energy: -137.630
Base-Backbone interact. energy: -0.104
local terms energy: -133.275840
where:
bonds (distance) C4'-P energy: -19.436
bonds (distance) P-C4' energy: -26.741
flat angles C4'-P-C4' energy: -27.852
flat angles P-C4'-P energy: -19.733
tors. eta vs tors. theta energy: -39.515
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: 171
Temperature: 1.350000
Total energy: -454.424685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.424685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.351715 (E_RNA)
where:
Base-Base interactions energy: -330.407
where: short stacking energy: -128.963
Base-Backbone interact. energy: 2.158
local terms energy: -127.102954
where:
bonds (distance) C4'-P energy: -23.475
bonds (distance) P-C4' energy: -22.193
flat angles C4'-P-C4' energy: -23.272
flat angles P-C4'-P energy: -18.658
tors. eta vs tors. theta energy: -39.504
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -557.090690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.090690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.987659 (E_RNA)
where:
Base-Base interactions energy: -379.218
where: short stacking energy: -168.608
Base-Backbone interact. energy: -0.160
local terms energy: -178.609686
where:
bonds (distance) C4'-P energy: -35.150
bonds (distance) P-C4' energy: -35.245
flat angles C4'-P-C4' energy: -33.434
flat angles P-C4'-P energy: -21.531
tors. eta vs tors. theta energy: -53.249
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -541.971539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.971539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.231792 (E_RNA)
where:
Base-Base interactions energy: -369.506
where: short stacking energy: -146.420
Base-Backbone interact. energy: 1.007
local terms energy: -173.733734
where:
bonds (distance) C4'-P energy: -31.606
bonds (distance) P-C4' energy: -36.266
flat angles C4'-P-C4' energy: -30.976
flat angles P-C4'-P energy: -24.762
tors. eta vs tors. theta energy: -50.123
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: 7
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -553.775926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.775926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.215778 (E_RNA)
where:
Base-Base interactions energy: -374.610
where: short stacking energy: -154.994
Base-Backbone interact. energy: 0.162
local terms energy: -179.767814
where:
bonds (distance) C4'-P energy: -37.330
bonds (distance) P-C4' energy: -36.439
flat angles C4'-P-C4' energy: -33.256
flat angles P-C4'-P energy: -25.110
tors. eta vs tors. theta energy: -47.633
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: 4
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -514.988019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.988019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.270232 (E_RNA)
where:
Base-Base interactions energy: -355.154
where: short stacking energy: -148.527
Base-Backbone interact. energy: -0.382
local terms energy: -159.734440
where:
bonds (distance) C4'-P energy: -30.837
bonds (distance) P-C4' energy: -32.333
flat angles C4'-P-C4' energy: -32.783
flat angles P-C4'-P energy: -21.839
tors. eta vs tors. theta energy: -41.942
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: 172
Temperature: 1.100000
Total energy: -497.664611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.664611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.316245 (E_RNA)
where:
Base-Base interactions energy: -338.143
where: short stacking energy: -134.797
Base-Backbone interact. energy: -0.204
local terms energy: -159.969286
where:
bonds (distance) C4'-P energy: -31.750
bonds (distance) P-C4' energy: -33.465
flat angles C4'-P-C4' energy: -34.466
flat angles P-C4'-P energy: -20.103
tors. eta vs tors. theta energy: -40.185
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -516.555989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.555989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.999721 (E_RNA)
where:
Base-Base interactions energy: -350.400
where: short stacking energy: -150.116
Base-Backbone interact. energy: -0.380
local terms energy: -166.220307
where:
bonds (distance) C4'-P energy: -35.030
bonds (distance) P-C4' energy: -36.031
flat angles C4'-P-C4' energy: -35.600
flat angles P-C4'-P energy: -14.469
tors. eta vs tors. theta energy: -45.090
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: 7, replica: 2
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -485.811657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.811657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.347867 (E_RNA)
where:
Base-Base interactions energy: -335.559
where: short stacking energy: -139.144
Base-Backbone interact. energy: -0.341
local terms energy: -150.447969
where:
bonds (distance) C4'-P energy: -29.666
bonds (distance) P-C4' energy: -29.868
flat angles C4'-P-C4' energy: -32.157
flat angles P-C4'-P energy: -14.416
tors. eta vs tors. theta energy: -44.342
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -461.830788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.830788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.255789 (E_RNA)
where:
Base-Base interactions energy: -328.943
where: short stacking energy: -125.741
Base-Backbone interact. energy: -0.742
local terms energy: -132.570331
where:
bonds (distance) C4'-P energy: -20.895
bonds (distance) P-C4' energy: -28.321
flat angles C4'-P-C4' energy: -27.341
flat angles P-C4'-P energy: -24.445
tors. eta vs tors. theta energy: -31.568
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: 3
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -473.756256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.756256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.138193 (E_RNA)
where:
Base-Base interactions energy: -329.223
where: short stacking energy: -130.595
Base-Backbone interact. energy: -0.900
local terms energy: -144.015600
where:
bonds (distance) C4'-P energy: -24.583
bonds (distance) P-C4' energy: -28.457
flat angles C4'-P-C4' energy: -27.811
flat angles P-C4'-P energy: -24.162
tors. eta vs tors. theta energy: -39.002
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: 6
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -441.692113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.692113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.403861 (E_RNA)
where:
Base-Base interactions energy: -303.419
where: short stacking energy: -121.319
Base-Backbone interact. energy: -0.732
local terms energy: -138.252900
where:
bonds (distance) C4'-P energy: -27.805
bonds (distance) P-C4' energy: -25.025
flat angles C4'-P-C4' energy: -36.358
flat angles P-C4'-P energy: -11.552
tors. eta vs tors. theta energy: -37.513
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: 5
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -545.196975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.196975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.593391 (E_RNA)
where:
Base-Base interactions energy: -363.336
where: short stacking energy: -136.766
Base-Backbone interact. energy: -0.271
local terms energy: -181.987090
where:
bonds (distance) C4'-P energy: -35.424
bonds (distance) P-C4' energy: -38.366
flat angles C4'-P-C4' energy: -31.553
flat angles P-C4'-P energy: -27.552
tors. eta vs tors. theta energy: -49.091
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: 8
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -541.502919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.502919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.902772 (E_RNA)
where:
Base-Base interactions energy: -383.775
where: short stacking energy: -145.994
Base-Backbone interact. energy: 0.573
local terms energy: -158.700901
where:
bonds (distance) C4'-P energy: -31.281
bonds (distance) P-C4' energy: -33.852
flat angles C4'-P-C4' energy: -35.345
flat angles P-C4'-P energy: -14.092
tors. eta vs tors. theta energy: -44.130
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -522.704902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.704902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.420013 (E_RNA)
where:
Base-Base interactions energy: -364.965
where: short stacking energy: -147.624
Base-Backbone interact. energy: 1.121
local terms energy: -159.576675
where:
bonds (distance) C4'-P energy: -21.597
bonds (distance) P-C4' energy: -31.335
flat angles C4'-P-C4' energy: -35.532
flat angles P-C4'-P energy: -26.969
tors. eta vs tors. theta energy: -44.143
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -504.284530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.284530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.885161 (E_RNA)
where:
Base-Base interactions energy: -342.090
where: short stacking energy: -149.046
Base-Backbone interact. energy: -0.763
local terms energy: -162.032436
where:
bonds (distance) C4'-P energy: -28.478
bonds (distance) P-C4' energy: -36.730
flat angles C4'-P-C4' energy: -29.508
flat angles P-C4'-P energy: -22.448
tors. eta vs tors. theta energy: -44.870
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: 10
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -492.561609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.561609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.393221 (E_RNA)
where:
Base-Base interactions energy: -334.641
where: short stacking energy: -143.765
Base-Backbone interact. energy: -0.037
local terms energy: -158.714486
where:
bonds (distance) C4'-P energy: -33.911
bonds (distance) P-C4' energy: -28.456
flat angles C4'-P-C4' energy: -33.236
flat angles P-C4'-P energy: -18.819
tors. eta vs tors. theta energy: -44.292
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: 6, replica: 2
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -478.734024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.734024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.037813 (E_RNA)
where:
Base-Base interactions energy: -337.386
where: short stacking energy: -132.577
Base-Backbone interact. energy: -0.389
local terms energy: -141.263286
where:
bonds (distance) C4'-P energy: -26.961
bonds (distance) P-C4' energy: -24.073
flat angles C4'-P-C4' energy: -31.416
flat angles P-C4'-P energy: -22.147
tors. eta vs tors. theta energy: -36.667
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -481.082514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.082514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.513880 (E_RNA)
where:
Base-Base interactions energy: -323.717
where: short stacking energy: -140.470
Base-Backbone interact. energy: -0.249
local terms energy: -157.547984
where:
bonds (distance) C4'-P energy: -32.304
bonds (distance) P-C4' energy: -33.088
flat angles C4'-P-C4' energy: -26.268
flat angles P-C4'-P energy: -23.031
tors. eta vs tors. theta energy: -42.857
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: 3
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -473.907111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.907111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.295904 (E_RNA)
where:
Base-Base interactions energy: -337.470
where: short stacking energy: -137.010
Base-Backbone interact. energy: -0.313
local terms energy: -136.512069
where:
bonds (distance) C4'-P energy: -25.090
bonds (distance) P-C4' energy: -30.191
flat angles C4'-P-C4' energy: -20.888
flat angles P-C4'-P energy: -20.430
tors. eta vs tors. theta energy: -39.913
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -452.655274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.655274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.206148 (E_RNA)
where:
Base-Base interactions energy: -312.834
where: short stacking energy: -124.612
Base-Backbone interact. energy: -0.438
local terms energy: -139.934055
where:
bonds (distance) C4'-P energy: -21.472
bonds (distance) P-C4' energy: -28.833
flat angles C4'-P-C4' energy: -39.084
flat angles P-C4'-P energy: -15.954
tors. eta vs tors. theta energy: -34.591
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -432.875298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.875298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.918273 (E_RNA)
where:
Base-Base interactions energy: -305.212
where: short stacking energy: -116.845
Base-Backbone interact. energy: -0.984
local terms energy: -127.722521
where:
bonds (distance) C4'-P energy: -17.122
bonds (distance) P-C4' energy: -29.211
flat angles C4'-P-C4' energy: -30.960
flat angles P-C4'-P energy: -18.636
tors. eta vs tors. theta energy: -31.794
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -531.664918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.664918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.293868 (E_RNA)
where:
Base-Base interactions energy: -372.777
where: short stacking energy: -157.530
Base-Backbone interact. energy: 0.346
local terms energy: -159.861986
where:
bonds (distance) C4'-P energy: -31.017
bonds (distance) P-C4' energy: -33.215
flat angles C4'-P-C4' energy: -34.715
flat angles P-C4'-P energy: -16.951
tors. eta vs tors. theta energy: -43.963
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: 2, replica: 5
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -527.810152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.810152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.069186 (E_RNA)
where:
Base-Base interactions energy: -358.599
where: short stacking energy: -133.793
Base-Backbone interact. energy: -0.722
local terms energy: -168.747367
where:
bonds (distance) C4'-P energy: -32.469
bonds (distance) P-C4' energy: -34.296
flat angles C4'-P-C4' energy: -34.470
flat angles P-C4'-P energy: -28.185
tors. eta vs tors. theta energy: -39.328
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -509.781119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.781119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.973036 (E_RNA)
where:
Base-Base interactions energy: -341.881
where: short stacking energy: -137.442
Base-Backbone interact. energy: -1.053
local terms energy: -167.039457
where:
bonds (distance) C4'-P energy: -37.253
bonds (distance) P-C4' energy: -35.786
flat angles C4'-P-C4' energy: -36.205
flat angles P-C4'-P energy: -19.807
tors. eta vs tors. theta energy: -37.988
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: 174
Temperature: 1.050000
Total energy: -527.410804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.410804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.119979 (E_RNA)
where:
Base-Base interactions energy: -360.545
where: short stacking energy: -150.893
Base-Backbone interact. energy: 0.968
local terms energy: -168.543088
where:
bonds (distance) C4'-P energy: -34.057
bonds (distance) P-C4' energy: -32.738
flat angles C4'-P-C4' energy: -33.033
flat angles P-C4'-P energy: -22.095
tors. eta vs tors. theta energy: -46.621
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -507.952549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.952549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.820307 (E_RNA)
where:
Base-Base interactions energy: -361.826
where: short stacking energy: -143.939
Base-Backbone interact. energy: -0.308
local terms energy: -146.686964
where:
bonds (distance) C4'-P energy: -25.687
bonds (distance) P-C4' energy: -33.779
flat angles C4'-P-C4' energy: -33.508
flat angles P-C4'-P energy: -15.777
tors. eta vs tors. theta energy: -37.935
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -492.570559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.570559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.920938 (E_RNA)
where:
Base-Base interactions energy: -334.682
where: short stacking energy: -137.527
Base-Backbone interact. energy: 2.792
local terms energy: -161.030807
where:
bonds (distance) C4'-P energy: -27.372
bonds (distance) P-C4' energy: -31.253
flat angles C4'-P-C4' energy: -35.898
flat angles P-C4'-P energy: -26.485
tors. eta vs tors. theta energy: -40.022
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -465.969040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.969040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.279502 (E_RNA)
where:
Base-Base interactions energy: -328.350
where: short stacking energy: -131.591
Base-Backbone interact. energy: -1.098
local terms energy: -136.831570
where:
bonds (distance) C4'-P energy: -31.013
bonds (distance) P-C4' energy: -28.355
flat angles C4'-P-C4' energy: -30.420
flat angles P-C4'-P energy: -14.185
tors. eta vs tors. theta energy: -32.858
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: 9
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -461.781596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.781596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.510488 (E_RNA)
where:
Base-Base interactions energy: -319.696
where: short stacking energy: -135.175
Base-Backbone interact. energy: -0.399
local terms energy: -142.415387
where:
bonds (distance) C4'-P energy: -30.958
bonds (distance) P-C4' energy: -21.801
flat angles C4'-P-C4' energy: -34.037
flat angles P-C4'-P energy: -19.155
tors. eta vs tors. theta energy: -36.464
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -432.591578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.591578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.884719 (E_RNA)
where:
Base-Base interactions energy: -298.964
where: short stacking energy: -122.236
Base-Backbone interact. energy: -0.080
local terms energy: -133.841371
where:
bonds (distance) C4'-P energy: -26.474
bonds (distance) P-C4' energy: -25.120
flat angles C4'-P-C4' energy: -31.883
flat angles P-C4'-P energy: -16.707
tors. eta vs tors. theta energy: -33.657
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -444.047343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.047343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.133550 (E_RNA)
where:
Base-Base interactions energy: -297.652
where: short stacking energy: -119.856
Base-Backbone interact. energy: -0.310
local terms energy: -147.171636
where:
bonds (distance) C4'-P energy: -26.656
bonds (distance) P-C4' energy: -27.471
flat angles C4'-P-C4' energy: -31.095
flat angles P-C4'-P energy: -21.499
tors. eta vs tors. theta energy: -40.449
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -564.947582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.947582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.583262 (E_RNA)
where:
Base-Base interactions energy: -386.811
where: short stacking energy: -158.331
Base-Backbone interact. energy: -0.607
local terms energy: -178.164631
where:
bonds (distance) C4'-P energy: -37.439
bonds (distance) P-C4' energy: -41.940
flat angles C4'-P-C4' energy: -32.185
flat angles P-C4'-P energy: -18.896
tors. eta vs tors. theta energy: -47.704
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -527.955717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.955717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.387690 (E_RNA)
where:
Base-Base interactions energy: -361.324
where: short stacking energy: -142.912
Base-Backbone interact. energy: -0.024
local terms energy: -167.039921
where:
bonds (distance) C4'-P energy: -30.277
bonds (distance) P-C4' energy: -34.231
flat angles C4'-P-C4' energy: -35.740
flat angles P-C4'-P energy: -20.640
tors. eta vs tors. theta energy: -46.152
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: 4
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -503.791618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.791618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.171629 (E_RNA)
where:
Base-Base interactions energy: -337.368
where: short stacking energy: -142.691
Base-Backbone interact. energy: -0.584
local terms energy: -166.220287
where:
bonds (distance) C4'-P energy: -30.528
bonds (distance) P-C4' energy: -28.159
flat angles C4'-P-C4' energy: -36.496
flat angles P-C4'-P energy: -28.398
tors. eta vs tors. theta energy: -42.639
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -522.443547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.443547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.804675 (E_RNA)
where:
Base-Base interactions energy: -371.094
where: short stacking energy: -153.893
Base-Backbone interact. energy: -0.405
local terms energy: -151.305367
where:
bonds (distance) C4'-P energy: -19.763
bonds (distance) P-C4' energy: -31.481
flat angles C4'-P-C4' energy: -35.281
flat angles P-C4'-P energy: -16.826
tors. eta vs tors. theta energy: -47.955
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: 2
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -468.334670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.334670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.734896 (E_RNA)
where:
Base-Base interactions energy: -319.326
where: short stacking energy: -127.670
Base-Backbone interact. energy: -0.511
local terms energy: -148.898299
where:
bonds (distance) C4'-P energy: -30.034
bonds (distance) P-C4' energy: -27.907
flat angles C4'-P-C4' energy: -32.959
flat angles P-C4'-P energy: -21.708
tors. eta vs tors. theta energy: -36.291
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: 3
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -499.757264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.757264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.887604 (E_RNA)
where:
Base-Base interactions energy: -334.490
where: short stacking energy: -123.535
Base-Backbone interact. energy: -0.059
local terms energy: -166.338694
where:
bonds (distance) C4'-P energy: -32.110
bonds (distance) P-C4' energy: -34.689
flat angles C4'-P-C4' energy: -34.789
flat angles P-C4'-P energy: -24.686
tors. eta vs tors. theta energy: -40.064
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: 10
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -474.052799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.052799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.310606 (E_RNA)
where:
Base-Base interactions energy: -327.094
where: short stacking energy: -135.564
Base-Backbone interact. energy: -0.642
local terms energy: -146.574203
where:
bonds (distance) C4'-P energy: -24.608
bonds (distance) P-C4' energy: -35.546
flat angles C4'-P-C4' energy: -32.290
flat angles P-C4'-P energy: -17.027
tors. eta vs tors. theta energy: -37.103
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -470.710392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.710392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.476013 (E_RNA)
where:
Base-Base interactions energy: -322.976
where: short stacking energy: -129.897
Base-Backbone interact. energy: -0.949
local terms energy: -147.550869
where:
bonds (distance) C4'-P energy: -28.154
bonds (distance) P-C4' energy: -26.962
flat angles C4'-P-C4' energy: -33.274
flat angles P-C4'-P energy: -18.662
tors. eta vs tors. theta energy: -40.499
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: 9, replica: 6
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -447.686240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.686240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.077593 (E_RNA)
where:
Base-Base interactions energy: -296.412
where: short stacking energy: -118.122
Base-Backbone interact. energy: -0.766
local terms energy: -151.899263
where:
bonds (distance) C4'-P energy: -28.194
bonds (distance) P-C4' energy: -36.926
flat angles C4'-P-C4' energy: -34.060
flat angles P-C4'-P energy: -20.668
tors. eta vs tors. theta energy: -32.051
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -443.223737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.223737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.459419 (E_RNA)
where:
Base-Base interactions energy: -300.638
where: short stacking energy: -128.336
Base-Backbone interact. energy: -0.129
local terms energy: -142.691768
where:
bonds (distance) C4'-P energy: -30.619
bonds (distance) P-C4' energy: -14.499
flat angles C4'-P-C4' energy: -35.138
flat angles P-C4'-P energy: -21.444
tors. eta vs tors. theta energy: -40.992
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: 1, replica: 8
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -534.637582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.637582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.098706 (E_RNA)
where:
Base-Base interactions energy: -358.261
where: short stacking energy: -143.808
Base-Backbone interact. energy: -0.056
local terms energy: -176.781824
where:
bonds (distance) C4'-P energy: -38.553
bonds (distance) P-C4' energy: -33.391
flat angles C4'-P-C4' energy: -32.615
flat angles P-C4'-P energy: -24.999
tors. eta vs tors. theta energy: -47.223
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -546.040886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.040886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.552523 (E_RNA)
where:
Base-Base interactions energy: -368.062
where: short stacking energy: -155.214
Base-Backbone interact. energy: -0.164
local terms energy: -178.326061
where:
bonds (distance) C4'-P energy: -35.697
bonds (distance) P-C4' energy: -31.560
flat angles C4'-P-C4' energy: -37.704
flat angles P-C4'-P energy: -24.086
tors. eta vs tors. theta energy: -49.278
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: 7
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -547.652024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.652024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.089665 (E_RNA)
where:
Base-Base interactions energy: -384.509
where: short stacking energy: -154.920
Base-Backbone interact. energy: 2.236
local terms energy: -165.817198
where:
bonds (distance) C4'-P energy: -27.337
bonds (distance) P-C4' energy: -32.471
flat angles C4'-P-C4' energy: -33.935
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -49.105
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -503.581780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.581780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.651498 (E_RNA)
where:
Base-Base interactions energy: -352.593
where: short stacking energy: -148.679
Base-Backbone interact. energy: -0.269
local terms energy: -150.788811
where:
bonds (distance) C4'-P energy: -24.933
bonds (distance) P-C4' energy: -30.297
flat angles C4'-P-C4' energy: -34.190
flat angles P-C4'-P energy: -14.759
tors. eta vs tors. theta energy: -46.609
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -508.005438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.005438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.629793 (E_RNA)
where:
Base-Base interactions energy: -347.771
where: short stacking energy: -147.994
Base-Backbone interact. energy: -0.457
local terms energy: -160.401193
where:
bonds (distance) C4'-P energy: -29.857
bonds (distance) P-C4' energy: -29.750
flat angles C4'-P-C4' energy: -33.292
flat angles P-C4'-P energy: -23.697
tors. eta vs tors. theta energy: -43.805
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -481.505968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.505968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.297901 (E_RNA)
where:
Base-Base interactions energy: -327.126
where: short stacking energy: -137.962
Base-Backbone interact. energy: -0.622
local terms energy: -154.549247
where:
bonds (distance) C4'-P energy: -27.733
bonds (distance) P-C4' energy: -34.330
flat angles C4'-P-C4' energy: -28.980
flat angles P-C4'-P energy: -23.484
tors. eta vs tors. theta energy: -40.022
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -489.395283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.395283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.769953 (E_RNA)
where:
Base-Base interactions energy: -338.153
where: short stacking energy: -141.210
Base-Backbone interact. energy: -0.780
local terms energy: -150.836961
where:
bonds (distance) C4'-P energy: -26.821
bonds (distance) P-C4' energy: -32.190
flat angles C4'-P-C4' energy: -37.400
flat angles P-C4'-P energy: -17.496
tors. eta vs tors. theta energy: -36.930
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -466.094489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.094489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.435982 (E_RNA)
where:
Base-Base interactions energy: -312.311
where: short stacking energy: -128.031
Base-Backbone interact. energy: -0.349
local terms energy: -153.775882
where:
bonds (distance) C4'-P energy: -32.303
bonds (distance) P-C4' energy: -35.484
flat angles C4'-P-C4' energy: -28.939
flat angles P-C4'-P energy: -20.255
tors. eta vs tors. theta energy: -36.794
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -439.870088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.870088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.231790 (E_RNA)
where:
Base-Base interactions energy: -305.107
where: short stacking energy: -106.999
Base-Backbone interact. energy: -0.206
local terms energy: -134.918520
where:
bonds (distance) C4'-P energy: -24.739
bonds (distance) P-C4' energy: -29.610
flat angles C4'-P-C4' energy: -31.617
flat angles P-C4'-P energy: -17.082
tors. eta vs tors. theta energy: -31.870
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -429.480717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.480717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.331073 (E_RNA)
where:
Base-Base interactions energy: -292.788
where: short stacking energy: -119.034
Base-Backbone interact. energy: 3.277
local terms energy: -140.819917
where:
bonds (distance) C4'-P energy: -27.909
bonds (distance) P-C4' energy: -27.115
flat angles C4'-P-C4' energy: -30.723
flat angles P-C4'-P energy: -19.427
tors. eta vs tors. theta energy: -35.645
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: 8
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -532.035487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.035487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.811938 (E_RNA)
where:
Base-Base interactions energy: -354.527
where: short stacking energy: -162.119
Base-Backbone interact. energy: -0.018
local terms energy: -178.266673
where:
bonds (distance) C4'-P energy: -36.509
bonds (distance) P-C4' energy: -31.859
flat angles C4'-P-C4' energy: -33.776
flat angles P-C4'-P energy: -23.662
tors. eta vs tors. theta energy: -52.461
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: 2, replica: 5
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -538.517301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.517301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.508245 (E_RNA)
where:
Base-Base interactions energy: -375.733
where: short stacking energy: -156.383
Base-Backbone interact. energy: -0.401
local terms energy: -163.374254
where:
bonds (distance) C4'-P energy: -27.446
bonds (distance) P-C4' energy: -32.719
flat angles C4'-P-C4' energy: -31.761
flat angles P-C4'-P energy: -21.108
tors. eta vs tors. theta energy: -50.341
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -536.358142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.358142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.670841 (E_RNA)
where:
Base-Base interactions energy: -375.506
where: short stacking energy: -151.938
Base-Backbone interact. energy: -0.219
local terms energy: -160.945941
where:
bonds (distance) C4'-P energy: -28.003
bonds (distance) P-C4' energy: -34.683
flat angles C4'-P-C4' energy: -31.476
flat angles P-C4'-P energy: -23.894
tors. eta vs tors. theta energy: -42.890
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -515.193458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.193458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.988151 (E_RNA)
where:
Base-Base interactions energy: -355.538
where: short stacking energy: -148.756
Base-Backbone interact. energy: -1.666
local terms energy: -158.784931
where:
bonds (distance) C4'-P energy: -29.334
bonds (distance) P-C4' energy: -30.311
flat angles C4'-P-C4' energy: -35.319
flat angles P-C4'-P energy: -21.948
tors. eta vs tors. theta energy: -41.873
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -492.153807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.153807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.644156 (E_RNA)
where:
Base-Base interactions energy: -346.857
where: short stacking energy: -140.885
Base-Backbone interact. energy: -0.381
local terms energy: -145.406104
where:
bonds (distance) C4'-P energy: -25.802
bonds (distance) P-C4' energy: -21.770
flat angles C4'-P-C4' energy: -38.307
flat angles P-C4'-P energy: -18.054
tors. eta vs tors. theta energy: -41.473
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -474.936148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.936148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.650251 (E_RNA)
where:
Base-Base interactions energy: -337.512
where: short stacking energy: -130.309
Base-Backbone interact. energy: 0.017
local terms energy: -138.155107
where:
bonds (distance) C4'-P energy: -31.720
bonds (distance) P-C4' energy: -26.268
flat angles C4'-P-C4' energy: -26.921
flat angles P-C4'-P energy: -16.977
tors. eta vs tors. theta energy: -36.269
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -485.552772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.552772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.045896 (E_RNA)
where:
Base-Base interactions energy: -340.454
where: short stacking energy: -139.245
Base-Backbone interact. energy: -0.162
local terms energy: -145.430254
where:
bonds (distance) C4'-P energy: -30.396
bonds (distance) P-C4' energy: -27.307
flat angles C4'-P-C4' energy: -35.018
flat angles P-C4'-P energy: -11.151
tors. eta vs tors. theta energy: -41.559
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: 9
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -456.720841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.720841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.673902 (E_RNA)
where:
Base-Base interactions energy: -321.230
where: short stacking energy: -138.786
Base-Backbone interact. energy: -0.533
local terms energy: -135.911280
where:
bonds (distance) C4'-P energy: -17.716
bonds (distance) P-C4' energy: -26.573
flat angles C4'-P-C4' energy: -33.629
flat angles P-C4'-P energy: -18.911
tors. eta vs tors. theta energy: -39.082
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: 1
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -446.786009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.786009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.321161 (E_RNA)
where:
Base-Base interactions energy: -316.714
where: short stacking energy: -126.623
Base-Backbone interact. energy: -0.156
local terms energy: -130.451312
where:
bonds (distance) C4'-P energy: -26.029
bonds (distance) P-C4' energy: -30.895
flat angles C4'-P-C4' energy: -22.299
flat angles P-C4'-P energy: -14.756
tors. eta vs tors. theta energy: -36.472
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: 10, replica: 6
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -436.644837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.644837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.525239 (E_RNA)
where:
Base-Base interactions energy: -300.576
where: short stacking energy: -111.101
Base-Backbone interact. energy: 5.376
local terms energy: -142.325339
where:
bonds (distance) C4'-P energy: -23.323
bonds (distance) P-C4' energy: -35.303
flat angles C4'-P-C4' energy: -32.827
flat angles P-C4'-P energy: -20.830
tors. eta vs tors. theta energy: -30.042
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: 178
Temperature: 0.900000
Total energy: -541.295814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.295814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.092498 (E_RNA)
where:
Base-Base interactions energy: -377.736
where: short stacking energy: -165.460
Base-Backbone interact. energy: 0.201
local terms energy: -164.557495
where:
bonds (distance) C4'-P energy: -24.226
bonds (distance) P-C4' energy: -34.949
flat angles C4'-P-C4' energy: -38.599
flat angles P-C4'-P energy: -21.436
tors. eta vs tors. theta energy: -45.346
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: 2, replica: 5
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -544.750527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.750527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.310043 (E_RNA)
where:
Base-Base interactions energy: -377.021
where: short stacking energy: -163.218
Base-Backbone interact. energy: -0.336
local terms energy: -167.952354
where:
bonds (distance) C4'-P energy: -31.150
bonds (distance) P-C4' energy: -31.819
flat angles C4'-P-C4' energy: -32.684
flat angles P-C4'-P energy: -23.361
tors. eta vs tors. theta energy: -48.938
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -542.501511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.501511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.918888 (E_RNA)
where:
Base-Base interactions energy: -369.170
where: short stacking energy: -156.693
Base-Backbone interact. energy: -0.724
local terms energy: -173.024822
where:
bonds (distance) C4'-P energy: -34.364
bonds (distance) P-C4' energy: -35.085
flat angles C4'-P-C4' energy: -35.174
flat angles P-C4'-P energy: -21.855
tors. eta vs tors. theta energy: -46.547
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -519.220227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.220227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.690389 (E_RNA)
where:
Base-Base interactions energy: -361.265
where: short stacking energy: -156.224
Base-Backbone interact. energy: -1.036
local terms energy: -157.389742
where:
bonds (distance) C4'-P energy: -29.025
bonds (distance) P-C4' energy: -30.330
flat angles C4'-P-C4' energy: -34.888
flat angles P-C4'-P energy: -15.864
tors. eta vs tors. theta energy: -47.283
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: 4
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -505.289723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.289723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.598185 (E_RNA)
where:
Base-Base interactions energy: -348.645
where: short stacking energy: -142.239
Base-Backbone interact. energy: -0.313
local terms energy: -156.640284
where:
bonds (distance) C4'-P energy: -29.751
bonds (distance) P-C4' energy: -27.823
flat angles C4'-P-C4' energy: -37.212
flat angles P-C4'-P energy: -23.814
tors. eta vs tors. theta energy: -38.041
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -496.912273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.912273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.670522 (E_RNA)
where:
Base-Base interactions energy: -334.050
where: short stacking energy: -136.092
Base-Backbone interact. energy: -0.044
local terms energy: -163.577021
where:
bonds (distance) C4'-P energy: -29.066
bonds (distance) P-C4' energy: -35.074
flat angles C4'-P-C4' energy: -34.238
flat angles P-C4'-P energy: -21.475
tors. eta vs tors. theta energy: -43.724
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -485.128469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.128469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.296978 (E_RNA)
where:
Base-Base interactions energy: -329.904
where: short stacking energy: -137.831
Base-Backbone interact. energy: -0.295
local terms energy: -156.097548
where:
bonds (distance) C4'-P energy: -25.014
bonds (distance) P-C4' energy: -25.627
flat angles C4'-P-C4' energy: -38.964
flat angles P-C4'-P energy: -22.038
tors. eta vs tors. theta energy: -44.454
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -473.387086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.387086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.798490 (E_RNA)
where:
Base-Base interactions energy: -319.989
where: short stacking energy: -116.660
Base-Backbone interact. energy: -0.020
local terms energy: -153.789800
where:
bonds (distance) C4'-P energy: -31.264
bonds (distance) P-C4' energy: -32.119
flat angles C4'-P-C4' energy: -26.274
flat angles P-C4'-P energy: -21.423
tors. eta vs tors. theta energy: -42.709
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: 178
Temperature: 1.300000
Total energy: -464.577303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.577303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.520535 (E_RNA)
where:
Base-Base interactions energy: -317.535
where: short stacking energy: -124.279
Base-Backbone interact. energy: -0.795
local terms energy: -147.190597
where:
bonds (distance) C4'-P energy: -28.766
bonds (distance) P-C4' energy: -28.450
flat angles C4'-P-C4' energy: -32.104
flat angles P-C4'-P energy: -17.734
tors. eta vs tors. theta energy: -40.136
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -443.934230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.934230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.095353 (E_RNA)
where:
Base-Base interactions energy: -305.851
where: short stacking energy: -110.876
Base-Backbone interact. energy: -0.627
local terms energy: -138.617821
where:
bonds (distance) C4'-P energy: -34.522
bonds (distance) P-C4' energy: -29.138
flat angles C4'-P-C4' energy: -30.097
flat angles P-C4'-P energy: -14.828
tors. eta vs tors. theta energy: -30.033
Dist. restrs. and SS energy: 1.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -544.460925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.460925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.367253 (E_RNA)
where:
Base-Base interactions energy: -372.176
where: short stacking energy: -164.358
Base-Backbone interact. energy: -0.186
local terms energy: -173.006060
where:
bonds (distance) C4'-P energy: -30.846
bonds (distance) P-C4' energy: -35.830
flat angles C4'-P-C4' energy: -34.598
flat angles P-C4'-P energy: -23.379
tors. eta vs tors. theta energy: -48.353
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: 2, replica: 7
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -557.235412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.235412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.085703 (E_RNA)
where:
Base-Base interactions energy: -381.843
where: short stacking energy: -164.113
Base-Backbone interact. energy: -0.567
local terms energy: -175.675786
where:
bonds (distance) C4'-P energy: -34.382
bonds (distance) P-C4' energy: -34.865
flat angles C4'-P-C4' energy: -38.828
flat angles P-C4'-P energy: -18.716
tors. eta vs tors. theta energy: -48.885
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -544.404752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.404752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.606695 (E_RNA)
where:
Base-Base interactions energy: -373.176
where: short stacking energy: -159.181
Base-Backbone interact. energy: -0.017
local terms energy: -171.413909
where:
bonds (distance) C4'-P energy: -29.762
bonds (distance) P-C4' energy: -26.468
flat angles C4'-P-C4' energy: -37.485
flat angles P-C4'-P energy: -27.563
tors. eta vs tors. theta energy: -50.136
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -525.764589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.764589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.133926 (E_RNA)
where:
Base-Base interactions energy: -356.899
where: short stacking energy: -150.077
Base-Backbone interact. energy: 3.039
local terms energy: -172.274134
where:
bonds (distance) C4'-P energy: -30.373
bonds (distance) P-C4' energy: -31.237
flat angles C4'-P-C4' energy: -35.877
flat angles P-C4'-P energy: -28.417
tors. eta vs tors. theta energy: -46.370
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: 4
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -512.141174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.141174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.947510 (E_RNA)
where:
Base-Base interactions energy: -351.011
where: short stacking energy: -150.246
Base-Backbone interact. energy: -0.246
local terms energy: -161.690532
where:
bonds (distance) C4'-P energy: -34.409
bonds (distance) P-C4' energy: -38.683
flat angles C4'-P-C4' energy: -25.956
flat angles P-C4'-P energy: -19.506
tors. eta vs tors. theta energy: -43.137
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -476.242626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.242626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.686485 (E_RNA)
where:
Base-Base interactions energy: -322.622
where: short stacking energy: -124.145
Base-Backbone interact. energy: -0.301
local terms energy: -153.763207
where:
bonds (distance) C4'-P energy: -26.683
bonds (distance) P-C4' energy: -25.158
flat angles C4'-P-C4' energy: -37.156
flat angles P-C4'-P energy: -24.757
tors. eta vs tors. theta energy: -40.009
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: 7, replica: 2
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -491.158128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.158128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.383326 (E_RNA)
where:
Base-Base interactions energy: -328.285
where: short stacking energy: -139.232
Base-Backbone interact. energy: -0.441
local terms energy: -162.657992
where:
bonds (distance) C4'-P energy: -25.511
bonds (distance) P-C4' energy: -30.679
flat angles C4'-P-C4' energy: -37.677
flat angles P-C4'-P energy: -27.793
tors. eta vs tors. theta energy: -40.998
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: 6
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -469.328447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.328447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.070943 (E_RNA)
where:
Base-Base interactions energy: -321.515
where: short stacking energy: -134.922
Base-Backbone interact. energy: -0.053
local terms energy: -149.503095
where:
bonds (distance) C4'-P energy: -33.682
bonds (distance) P-C4' energy: -23.796
flat angles C4'-P-C4' energy: -32.962
flat angles P-C4'-P energy: -21.699
tors. eta vs tors. theta energy: -37.364
Dist. restrs. and SS energy: 1.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -462.664262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.664262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.255419 (E_RNA)
where:
Base-Base interactions energy: -318.119
where: short stacking energy: -142.994
Base-Backbone interact. energy: -1.226
local terms energy: -143.909931
where:
bonds (distance) C4'-P energy: -22.730
bonds (distance) P-C4' energy: -29.897
flat angles C4'-P-C4' energy: -30.675
flat angles P-C4'-P energy: -22.265
tors. eta vs tors. theta energy: -38.343
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: 1
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -448.539378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.539378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.908531 (E_RNA)
where:
Base-Base interactions energy: -297.963
where: short stacking energy: -131.022
Base-Backbone interact. energy: -0.556
local terms energy: -151.389409
where:
bonds (distance) C4'-P energy: -33.260
bonds (distance) P-C4' energy: -28.673
flat angles C4'-P-C4' energy: -28.051
flat angles P-C4'-P energy: -22.239
tors. eta vs tors. theta energy: -39.166
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -566.151245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.151245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.824190 (E_RNA)
where:
Base-Base interactions energy: -389.084
where: short stacking energy: -165.763
Base-Backbone interact. energy: -0.575
local terms energy: -177.165229
where:
bonds (distance) C4'-P energy: -27.512
bonds (distance) P-C4' energy: -34.461
flat angles C4'-P-C4' energy: -37.692
flat angles P-C4'-P energy: -27.072
tors. eta vs tors. theta energy: -50.427
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: 2, replica: 8
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -529.650047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.650047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.031680 (E_RNA)
where:
Base-Base interactions energy: -359.716
where: short stacking energy: -153.432
Base-Backbone interact. energy: -0.109
local terms energy: -170.206740
where:
bonds (distance) C4'-P energy: -28.612
bonds (distance) P-C4' energy: -32.013
flat angles C4'-P-C4' energy: -36.529
flat angles P-C4'-P energy: -27.968
tors. eta vs tors. theta energy: -45.085
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: 3
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -523.778055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.778055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.929370 (E_RNA)
where:
Base-Base interactions energy: -357.006
where: short stacking energy: -140.538
Base-Backbone interact. energy: 0.433
local terms energy: -168.357082
where:
bonds (distance) C4'-P energy: -34.855
bonds (distance) P-C4' energy: -33.593
flat angles C4'-P-C4' energy: -29.514
flat angles P-C4'-P energy: -21.989
tors. eta vs tors. theta energy: -48.406
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: 4, replica: 5
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -531.433135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.433135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.052071 (E_RNA)
where:
Base-Base interactions energy: -371.752
where: short stacking energy: -150.528
Base-Backbone interact. energy: -0.267
local terms energy: -160.033342
where:
bonds (distance) C4'-P energy: -24.907
bonds (distance) P-C4' energy: -29.930
flat angles C4'-P-C4' energy: -34.178
flat angles P-C4'-P energy: -24.356
tors. eta vs tors. theta energy: -46.663
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -502.586473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.586473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.173253 (E_RNA)
where:
Base-Base interactions energy: -343.145
where: short stacking energy: -141.581
Base-Backbone interact. energy: -0.221
local terms energy: -159.807711
where:
bonds (distance) C4'-P energy: -31.942
bonds (distance) P-C4' energy: -35.731
flat angles C4'-P-C4' energy: -25.771
flat angles P-C4'-P energy: -21.113
tors. eta vs tors. theta energy: -45.251
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: 10
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -503.532084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.532084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.247939 (E_RNA)
where:
Base-Base interactions energy: -345.326
where: short stacking energy: -143.063
Base-Backbone interact. energy: -0.113
local terms energy: -158.809324
where:
bonds (distance) C4'-P energy: -28.802
bonds (distance) P-C4' energy: -31.019
flat angles C4'-P-C4' energy: -34.670
flat angles P-C4'-P energy: -22.468
tors. eta vs tors. theta energy: -41.851
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -477.246430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.246430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.209052 (E_RNA)
where:
Base-Base interactions energy: -328.900
where: short stacking energy: -138.453
Base-Backbone interact. energy: -0.157
local terms energy: -149.151895
where:
bonds (distance) C4'-P energy: -39.315
bonds (distance) P-C4' energy: -24.419
flat angles C4'-P-C4' energy: -28.539
flat angles P-C4'-P energy: -17.827
tors. eta vs tors. theta energy: -39.052
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -458.244719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.244719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.091392 (E_RNA)
where:
Base-Base interactions energy: -324.316
where: short stacking energy: -124.044
Base-Backbone interact. energy: 0.005
local terms energy: -134.779994
where:
bonds (distance) C4'-P energy: -32.027
bonds (distance) P-C4' energy: -20.579
flat angles C4'-P-C4' energy: -27.934
flat angles P-C4'-P energy: -20.205
tors. eta vs tors. theta energy: -34.034
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -467.618281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.618281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.590528 (E_RNA)
where:
Base-Base interactions energy: -324.296
where: short stacking energy: -124.248
Base-Backbone interact. energy: -0.108
local terms energy: -144.186744
where:
bonds (distance) C4'-P energy: -25.503
bonds (distance) P-C4' energy: -28.823
flat angles C4'-P-C4' energy: -31.489
flat angles P-C4'-P energy: -18.411
tors. eta vs tors. theta energy: -39.960
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -432.849915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.849915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.223995 (E_RNA)
where:
Base-Base interactions energy: -303.490
where: short stacking energy: -110.060
Base-Backbone interact. energy: -0.696
local terms energy: -129.037777
where:
bonds (distance) C4'-P energy: -21.671
bonds (distance) P-C4' energy: -20.654
flat angles C4'-P-C4' energy: -28.122
flat angles P-C4'-P energy: -23.747
tors. eta vs tors. theta energy: -34.844
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: 7
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -568.407784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.407784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.146075 (E_RNA)
where:
Base-Base interactions energy: -384.717
where: short stacking energy: -172.853
Base-Backbone interact. energy: -0.659
local terms energy: -183.770510
where:
bonds (distance) C4'-P energy: -30.264
bonds (distance) P-C4' energy: -37.909
flat angles C4'-P-C4' energy: -34.723
flat angles P-C4'-P energy: -28.333
tors. eta vs tors. theta energy: -52.541
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -531.961096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.961096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.035353 (E_RNA)
where:
Base-Base interactions energy: -372.490
where: short stacking energy: -141.024
Base-Backbone interact. energy: -0.807
local terms energy: -158.738788
where:
bonds (distance) C4'-P energy: -35.370
bonds (distance) P-C4' energy: -30.178
flat angles C4'-P-C4' energy: -31.226
flat angles P-C4'-P energy: -23.519
tors. eta vs tors. theta energy: -38.446
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: 3, replica: 8
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -526.982037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.982037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.368761 (E_RNA)
where:
Base-Base interactions energy: -351.916
where: short stacking energy: -150.915
Base-Backbone interact. energy: -0.297
local terms energy: -175.155581
where:
bonds (distance) C4'-P energy: -34.608
bonds (distance) P-C4' energy: -32.778
flat angles C4'-P-C4' energy: -38.049
flat angles P-C4'-P energy: -23.527
tors. eta vs tors. theta energy: -46.194
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -520.602501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.602501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.426162 (E_RNA)
where:
Base-Base interactions energy: -357.868
where: short stacking energy: -152.900
Base-Backbone interact. energy: -0.195
local terms energy: -163.363506
where:
bonds (distance) C4'-P energy: -31.021
bonds (distance) P-C4' energy: -29.951
flat angles C4'-P-C4' energy: -30.845
flat angles P-C4'-P energy: -23.341
tors. eta vs tors. theta energy: -48.206
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: 5, replica: 5
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -510.840096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.840096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.618404 (E_RNA)
where:
Base-Base interactions energy: -351.434
where: short stacking energy: -146.737
Base-Backbone interact. energy: 0.062
local terms energy: -160.246103
where:
bonds (distance) C4'-P energy: -25.672
bonds (distance) P-C4' energy: -29.510
flat angles C4'-P-C4' energy: -30.754
flat angles P-C4'-P energy: -26.879
tors. eta vs tors. theta energy: -47.432
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -487.527139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.527139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.268288 (E_RNA)
where:
Base-Base interactions energy: -340.565
where: short stacking energy: -136.392
Base-Backbone interact. energy: -0.227
local terms energy: -147.476491
where:
bonds (distance) C4'-P energy: -31.086
bonds (distance) P-C4' energy: -22.736
flat angles C4'-P-C4' energy: -33.288
flat angles P-C4'-P energy: -22.012
tors. eta vs tors. theta energy: -38.354
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: 7, replica: 6
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -467.203577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.203577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.166726 (E_RNA)
where:
Base-Base interactions energy: -326.730
where: short stacking energy: -138.584
Base-Backbone interact. energy: 0.007
local terms energy: -141.443378
where:
bonds (distance) C4'-P energy: -21.810
bonds (distance) P-C4' energy: -22.577
flat angles C4'-P-C4' energy: -34.617
flat angles P-C4'-P energy: -22.967
tors. eta vs tors. theta energy: -39.474
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -459.668914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.668914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.094670 (E_RNA)
where:
Base-Base interactions energy: -326.600
where: short stacking energy: -136.777
Base-Backbone interact. energy: 3.122
local terms energy: -137.616914
where:
bonds (distance) C4'-P energy: -26.203
bonds (distance) P-C4' energy: -26.253
flat angles C4'-P-C4' energy: -30.451
flat angles P-C4'-P energy: -17.692
tors. eta vs tors. theta energy: -37.017
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -453.515042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.515042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.328553 (E_RNA)
where:
Base-Base interactions energy: -309.708
where: short stacking energy: -118.089
Base-Backbone interact. energy: 0.505
local terms energy: -145.126013
where:
bonds (distance) C4'-P energy: -30.783
bonds (distance) P-C4' energy: -37.545
flat angles C4'-P-C4' energy: -24.290
flat angles P-C4'-P energy: -18.319
tors. eta vs tors. theta energy: -34.189
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: 181
Temperature: 1.350000
Total energy: -430.731979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.731979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.190238 (E_RNA)
where:
Base-Base interactions energy: -311.410
where: short stacking energy: -127.490
Base-Backbone interact. energy: -0.300
local terms energy: -119.480113
where:
bonds (distance) C4'-P energy: -29.827
bonds (distance) P-C4' energy: -18.427
flat angles C4'-P-C4' energy: -23.698
flat angles P-C4'-P energy: -17.340
tors. eta vs tors. theta energy: -30.187
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -554.779405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.779405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.147143 (E_RNA)
where:
Base-Base interactions energy: -383.144
where: short stacking energy: -154.947
Base-Backbone interact. energy: -1.447
local terms energy: -170.555966
where:
bonds (distance) C4'-P energy: -30.161
bonds (distance) P-C4' energy: -36.457
flat angles C4'-P-C4' energy: -36.074
flat angles P-C4'-P energy: -24.673
tors. eta vs tors. theta energy: -43.191
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: 7
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -544.643180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.643180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.383740 (E_RNA)
where:
Base-Base interactions energy: -376.030
where: short stacking energy: -153.907
Base-Backbone interact. energy: 0.310
local terms energy: -169.663253
where:
bonds (distance) C4'-P energy: -31.179
bonds (distance) P-C4' energy: -30.677
flat angles C4'-P-C4' energy: -34.978
flat angles P-C4'-P energy: -25.678
tors. eta vs tors. theta energy: -47.151
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: 3, replica: 8
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -522.618202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.618202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.080966 (E_RNA)
where:
Base-Base interactions energy: -352.889
where: short stacking energy: -141.502
Base-Backbone interact. energy: -1.264
local terms energy: -168.928301
where:
bonds (distance) C4'-P energy: -29.157
bonds (distance) P-C4' energy: -35.046
flat angles C4'-P-C4' energy: -38.425
flat angles P-C4'-P energy: -24.543
tors. eta vs tors. theta energy: -41.758
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -530.742501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.742501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.143533 (E_RNA)
where:
Base-Base interactions energy: -370.623
where: short stacking energy: -167.714
Base-Backbone interact. energy: -0.180
local terms energy: -160.340832
where:
bonds (distance) C4'-P energy: -25.932
bonds (distance) P-C4' energy: -25.260
flat angles C4'-P-C4' energy: -38.803
flat angles P-C4'-P energy: -22.252
tors. eta vs tors. theta energy: -48.094
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: 5, replica: 10
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -507.905976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.905976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.916166 (E_RNA)
where:
Base-Base interactions energy: -346.595
where: short stacking energy: -140.124
Base-Backbone interact. energy: -0.393
local terms energy: -161.928354
where:
bonds (distance) C4'-P energy: -36.504
bonds (distance) P-C4' energy: -36.201
flat angles C4'-P-C4' energy: -34.347
flat angles P-C4'-P energy: -12.388
tors. eta vs tors. theta energy: -42.490
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -490.257110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.257110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.496056 (E_RNA)
where:
Base-Base interactions energy: -328.292
where: short stacking energy: -135.405
Base-Backbone interact. energy: -0.678
local terms energy: -162.526284
where:
bonds (distance) C4'-P energy: -32.406
bonds (distance) P-C4' energy: -29.897
flat angles C4'-P-C4' energy: -32.631
flat angles P-C4'-P energy: -20.211
tors. eta vs tors. theta energy: -47.381
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: 7, replica: 2
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -476.918245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.918245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.139533 (E_RNA)
where:
Base-Base interactions energy: -331.865
where: short stacking energy: -131.514
Base-Backbone interact. energy: -0.194
local terms energy: -145.080639
where:
bonds (distance) C4'-P energy: -34.226
bonds (distance) P-C4' energy: -29.127
flat angles C4'-P-C4' energy: -26.524
flat angles P-C4'-P energy: -19.522
tors. eta vs tors. theta energy: -35.682
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: 8, replica: 6
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -463.187775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.187775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.863610 (E_RNA)
where:
Base-Base interactions energy: -323.666
where: short stacking energy: -128.806
Base-Backbone interact. energy: 2.016
local terms energy: -142.214049
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -24.993
flat angles C4'-P-C4' energy: -24.342
flat angles P-C4'-P energy: -21.143
tors. eta vs tors. theta energy: -44.060
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: 1
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -418.509604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.509604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.011847 (E_RNA)
where:
Base-Base interactions energy: -282.380
where: short stacking energy: -106.320
Base-Backbone interact. energy: -0.464
local terms energy: -137.168074
where:
bonds (distance) C4'-P energy: -22.964
bonds (distance) P-C4' energy: -31.538
flat angles C4'-P-C4' energy: -32.697
flat angles P-C4'-P energy: -20.516
tors. eta vs tors. theta energy: -29.453
Dist. restrs. and SS energy: 1.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -437.044487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.044487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.480191 (E_RNA)
where:
Base-Base interactions energy: -307.178
where: short stacking energy: -108.599
Base-Backbone interact. energy: -0.117
local terms energy: -130.185204
where:
bonds (distance) C4'-P energy: -29.974
bonds (distance) P-C4' energy: -26.559
flat angles C4'-P-C4' energy: -31.763
flat angles P-C4'-P energy: -9.135
tors. eta vs tors. theta energy: -32.755
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -563.518395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.518395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.757810 (E_RNA)
where:
Base-Base interactions energy: -389.355
where: short stacking energy: -151.914
Base-Backbone interact. energy: -0.853
local terms energy: -173.550311
where:
bonds (distance) C4'-P energy: -31.301
bonds (distance) P-C4' energy: -32.429
flat angles C4'-P-C4' energy: -39.173
flat angles P-C4'-P energy: -25.939
tors. eta vs tors. theta energy: -44.708
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -552.601313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.601313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.822121 (E_RNA)
where:
Base-Base interactions energy: -372.363
where: short stacking energy: -157.937
Base-Backbone interact. energy: 1.304
local terms energy: -181.763333
where:
bonds (distance) C4'-P energy: -28.741
bonds (distance) P-C4' energy: -31.725
flat angles C4'-P-C4' energy: -38.662
flat angles P-C4'-P energy: -26.996
tors. eta vs tors. theta energy: -55.640
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -526.307184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.307184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.898161 (E_RNA)
where:
Base-Base interactions energy: -350.720
where: short stacking energy: -147.123
Base-Backbone interact. energy: -0.212
local terms energy: -175.966270
where:
bonds (distance) C4'-P energy: -37.988
bonds (distance) P-C4' energy: -31.295
flat angles C4'-P-C4' energy: -34.568
flat angles P-C4'-P energy: -24.657
tors. eta vs tors. theta energy: -47.459
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: 183
Temperature: 1.050000
Total energy: -503.073176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.073176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.784196 (E_RNA)
where:
Base-Base interactions energy: -332.389
where: short stacking energy: -140.239
Base-Backbone interact. energy: -0.033
local terms energy: -171.362180
where:
bonds (distance) C4'-P energy: -36.943
bonds (distance) P-C4' energy: -34.027
flat angles C4'-P-C4' energy: -40.480
flat angles P-C4'-P energy: -22.578
tors. eta vs tors. theta energy: -37.334
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -499.325414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.325414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.685218 (E_RNA)
where:
Base-Base interactions energy: -339.933
where: short stacking energy: -137.651
Base-Backbone interact. energy: -0.724
local terms energy: -159.028577
where:
bonds (distance) C4'-P energy: -31.382
bonds (distance) P-C4' energy: -31.932
flat angles C4'-P-C4' energy: -37.501
flat angles P-C4'-P energy: -18.294
tors. eta vs tors. theta energy: -39.919
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -504.750758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.750758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.229055 (E_RNA)
where:
Base-Base interactions energy: -336.713
where: short stacking energy: -131.544
Base-Backbone interact. energy: -0.655
local terms energy: -167.861117
where:
bonds (distance) C4'-P energy: -30.501
bonds (distance) P-C4' energy: -36.059
flat angles C4'-P-C4' energy: -34.997
flat angles P-C4'-P energy: -23.573
tors. eta vs tors. theta energy: -42.732
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: 2
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -469.966882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.966882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.710719 (E_RNA)
where:
Base-Base interactions energy: -319.336
where: short stacking energy: -135.081
Base-Backbone interact. energy: 0.502
local terms energy: -151.876236
where:
bonds (distance) C4'-P energy: -24.417
bonds (distance) P-C4' energy: -27.690
flat angles C4'-P-C4' energy: -33.262
flat angles P-C4'-P energy: -23.741
tors. eta vs tors. theta energy: -42.766
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: 1
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -426.359026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.359026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.887650 (E_RNA)
where:
Base-Base interactions energy: -291.361
where: short stacking energy: -115.798
Base-Backbone interact. energy: -0.518
local terms energy: -135.008137
where:
bonds (distance) C4'-P energy: -28.038
bonds (distance) P-C4' energy: -30.975
flat angles C4'-P-C4' energy: -31.510
flat angles P-C4'-P energy: -21.341
tors. eta vs tors. theta energy: -23.143
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -463.160064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.160064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.631423 (E_RNA)
where:
Base-Base interactions energy: -319.992
where: short stacking energy: -133.081
Base-Backbone interact. energy: -0.273
local terms energy: -143.366352
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -30.223
flat angles C4'-P-C4' energy: -35.193
flat angles P-C4'-P energy: -17.222
tors. eta vs tors. theta energy: -33.479
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -444.290003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.290003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.202685 (E_RNA)
where:
Base-Base interactions energy: -311.657
where: short stacking energy: -129.834
Base-Backbone interact. energy: -0.229
local terms energy: -133.317075
where:
bonds (distance) C4'-P energy: -29.419
bonds (distance) P-C4' energy: -16.296
flat angles C4'-P-C4' energy: -29.284
flat angles P-C4'-P energy: -22.695
tors. eta vs tors. theta energy: -35.622
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: 3
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -556.932136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.932136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.780561 (E_RNA)
where:
Base-Base interactions energy: -374.888
where: short stacking energy: -148.608
Base-Backbone interact. energy: -1.218
local terms energy: -181.674444
where:
bonds (distance) C4'-P energy: -35.883
bonds (distance) P-C4' energy: -39.372
flat angles C4'-P-C4' energy: -37.093
flat angles P-C4'-P energy: -25.097
tors. eta vs tors. theta energy: -44.229
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: 2, replica: 7
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -550.739306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.739306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.296992 (E_RNA)
where:
Base-Base interactions energy: -371.180
where: short stacking energy: -151.022
Base-Backbone interact. energy: -0.045
local terms energy: -180.072267
where:
bonds (distance) C4'-P energy: -35.200
bonds (distance) P-C4' energy: -33.855
flat angles C4'-P-C4' energy: -35.813
flat angles P-C4'-P energy: -24.882
tors. eta vs tors. theta energy: -50.321
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -526.368809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.368809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.511298 (E_RNA)
where:
Base-Base interactions energy: -355.240
where: short stacking energy: -158.005
Base-Backbone interact. energy: -0.030
local terms energy: -171.241187
where:
bonds (distance) C4'-P energy: -30.695
bonds (distance) P-C4' energy: -32.763
flat angles C4'-P-C4' energy: -38.951
flat angles P-C4'-P energy: -22.146
tors. eta vs tors. theta energy: -46.686
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: 10
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -494.961664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.961664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.481871 (E_RNA)
where:
Base-Base interactions energy: -345.325
where: short stacking energy: -134.035
Base-Backbone interact. energy: -0.116
local terms energy: -150.041079
where:
bonds (distance) C4'-P energy: -34.166
bonds (distance) P-C4' energy: -22.858
flat angles C4'-P-C4' energy: -30.590
flat angles P-C4'-P energy: -20.749
tors. eta vs tors. theta energy: -41.678
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: 5, replica: 5
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -498.137426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.137426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.694430 (E_RNA)
where:
Base-Base interactions energy: -356.061
where: short stacking energy: -141.991
Base-Backbone interact. energy: -0.888
local terms energy: -141.745602
where:
bonds (distance) C4'-P energy: -24.567
bonds (distance) P-C4' energy: -24.805
flat angles C4'-P-C4' energy: -28.322
flat angles P-C4'-P energy: -20.921
tors. eta vs tors. theta energy: -43.130
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: 6, replica: 4
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -477.713166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.713166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.677962 (E_RNA)
where:
Base-Base interactions energy: -327.307
where: short stacking energy: -128.323
Base-Backbone interact. energy: -0.275
local terms energy: -151.095811
where:
bonds (distance) C4'-P energy: -31.068
bonds (distance) P-C4' energy: -25.070
flat angles C4'-P-C4' energy: -34.196
flat angles P-C4'-P energy: -21.203
tors. eta vs tors. theta energy: -39.559
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: 2
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -464.706182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.706182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.941307 (E_RNA)
where:
Base-Base interactions energy: -320.848
where: short stacking energy: -130.467
Base-Backbone interact. energy: -0.396
local terms energy: -143.697251
where:
bonds (distance) C4'-P energy: -26.096
bonds (distance) P-C4' energy: -30.428
flat angles C4'-P-C4' energy: -29.492
flat angles P-C4'-P energy: -19.160
tors. eta vs tors. theta energy: -38.522
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -441.197551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.197551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.549115 (E_RNA)
where:
Base-Base interactions energy: -302.201
where: short stacking energy: -110.679
Base-Backbone interact. energy: 1.411
local terms energy: -140.759100
where:
bonds (distance) C4'-P energy: -29.365
bonds (distance) P-C4' energy: -22.978
flat angles C4'-P-C4' energy: -33.657
flat angles P-C4'-P energy: -22.876
tors. eta vs tors. theta energy: -31.883
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -455.354087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.354087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.085377 (E_RNA)
where:
Base-Base interactions energy: -310.118
where: short stacking energy: -126.345
Base-Backbone interact. energy: -0.176
local terms energy: -145.791306
where:
bonds (distance) C4'-P energy: -30.747
bonds (distance) P-C4' energy: -29.600
flat angles C4'-P-C4' energy: -33.976
flat angles P-C4'-P energy: -16.536
tors. eta vs tors. theta energy: -34.932
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -441.509572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.509572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.841743 (E_RNA)
where:
Base-Base interactions energy: -298.827
where: short stacking energy: -118.907
Base-Backbone interact. energy: -0.893
local terms energy: -143.122115
where:
bonds (distance) C4'-P energy: -26.824
bonds (distance) P-C4' energy: -28.213
flat angles C4'-P-C4' energy: -25.569
flat angles P-C4'-P energy: -26.675
tors. eta vs tors. theta energy: -35.842
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -555.992649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.992649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.434239 (E_RNA)
where:
Base-Base interactions energy: -381.132
where: short stacking energy: -153.699
Base-Backbone interact. energy: -0.587
local terms energy: -174.716163
where:
bonds (distance) C4'-P energy: -35.102
bonds (distance) P-C4' energy: -37.540
flat angles C4'-P-C4' energy: -34.625
flat angles P-C4'-P energy: -26.053
tors. eta vs tors. theta energy: -41.396
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: 7
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -553.039749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.039749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.310551 (E_RNA)
where:
Base-Base interactions energy: -364.643
where: short stacking energy: -158.057
Base-Backbone interact. energy: 0.839
local terms energy: -189.506340
where:
bonds (distance) C4'-P energy: -31.571
bonds (distance) P-C4' energy: -37.508
flat angles C4'-P-C4' energy: -41.184
flat angles P-C4'-P energy: -27.586
tors. eta vs tors. theta energy: -51.657
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: 185
Temperature: 1.000000
Total energy: -521.162873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.162873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.637637 (E_RNA)
where:
Base-Base interactions energy: -353.634
where: short stacking energy: -143.868
Base-Backbone interact. energy: -0.068
local terms energy: -167.934840
where:
bonds (distance) C4'-P energy: -35.868
bonds (distance) P-C4' energy: -28.973
flat angles C4'-P-C4' energy: -39.152
flat angles P-C4'-P energy: -21.896
tors. eta vs tors. theta energy: -42.046
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: 10
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -504.667115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.667115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.290173 (E_RNA)
where:
Base-Base interactions energy: -339.859
where: short stacking energy: -138.287
Base-Backbone interact. energy: 0.323
local terms energy: -165.753883
where:
bonds (distance) C4'-P energy: -34.110
bonds (distance) P-C4' energy: -28.832
flat angles C4'-P-C4' energy: -36.338
flat angles P-C4'-P energy: -23.903
tors. eta vs tors. theta energy: -42.571
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -481.922281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.922281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.334272 (E_RNA)
where:
Base-Base interactions energy: -341.727
where: short stacking energy: -140.088
Base-Backbone interact. energy: -1.533
local terms energy: -139.075012
where:
bonds (distance) C4'-P energy: -26.609
bonds (distance) P-C4' energy: -31.219
flat angles C4'-P-C4' energy: -30.194
flat angles P-C4'-P energy: -14.509
tors. eta vs tors. theta energy: -36.544
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -486.095491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.095491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.770131 (E_RNA)
where:
Base-Base interactions energy: -334.221
where: short stacking energy: -142.871
Base-Backbone interact. energy: -0.534
local terms energy: -152.015365
where:
bonds (distance) C4'-P energy: -24.522
bonds (distance) P-C4' energy: -34.851
flat angles C4'-P-C4' energy: -32.662
flat angles P-C4'-P energy: -16.857
tors. eta vs tors. theta energy: -43.123
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: 185
Temperature: 1.200000
Total energy: -479.198738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.198738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.757001 (E_RNA)
where:
Base-Base interactions energy: -329.090
where: short stacking energy: -132.265
Base-Backbone interact. energy: -0.033
local terms energy: -150.633927
where:
bonds (distance) C4'-P energy: -25.347
bonds (distance) P-C4' energy: -34.586
flat angles C4'-P-C4' energy: -33.077
flat angles P-C4'-P energy: -20.754
tors. eta vs tors. theta energy: -36.870
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -470.765490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.765490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.596413 (E_RNA)
where:
Base-Base interactions energy: -328.172
where: short stacking energy: -125.707
Base-Backbone interact. energy: -1.409
local terms energy: -142.015481
where:
bonds (distance) C4'-P energy: -31.270
bonds (distance) P-C4' energy: -26.307
flat angles C4'-P-C4' energy: -26.970
flat angles P-C4'-P energy: -16.222
tors. eta vs tors. theta energy: -41.246
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -431.555159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.555159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.246460 (E_RNA)
where:
Base-Base interactions energy: -295.481
where: short stacking energy: -108.768
Base-Backbone interact. energy: -0.388
local terms energy: -136.377383
where:
bonds (distance) C4'-P energy: -29.592
bonds (distance) P-C4' energy: -27.289
flat angles C4'-P-C4' energy: -26.253
flat angles P-C4'-P energy: -21.698
tors. eta vs tors. theta energy: -31.546
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -438.680651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.680651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.494830 (E_RNA)
where:
Base-Base interactions energy: -308.938
where: short stacking energy: -127.983
Base-Backbone interact. energy: -0.034
local terms energy: -130.523089
where:
bonds (distance) C4'-P energy: -25.003
bonds (distance) P-C4' energy: -29.598
flat angles C4'-P-C4' energy: -25.717
flat angles P-C4'-P energy: -17.917
tors. eta vs tors. theta energy: -32.288
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -553.999538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.999538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.166259 (E_RNA)
where:
Base-Base interactions energy: -375.143
where: short stacking energy: -156.884
Base-Backbone interact. energy: -0.315
local terms energy: -179.708335
where:
bonds (distance) C4'-P energy: -35.428
bonds (distance) P-C4' energy: -36.643
flat angles C4'-P-C4' energy: -39.442
flat angles P-C4'-P energy: -25.836
tors. eta vs tors. theta energy: -42.359
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -544.494671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.494671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.000681 (E_RNA)
where:
Base-Base interactions energy: -373.538
where: short stacking energy: -141.068
Base-Backbone interact. energy: -0.416
local terms energy: -171.046980
where:
bonds (distance) C4'-P energy: -32.943
bonds (distance) P-C4' energy: -37.780
flat angles C4'-P-C4' energy: -37.710
flat angles P-C4'-P energy: -21.414
tors. eta vs tors. theta energy: -41.199
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: 10
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -521.185140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.185140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.795471 (E_RNA)
where:
Base-Base interactions energy: -356.837
where: short stacking energy: -147.993
Base-Backbone interact. energy: -0.830
local terms energy: -164.129015
where:
bonds (distance) C4'-P energy: -21.232
bonds (distance) P-C4' energy: -33.533
flat angles C4'-P-C4' energy: -39.073
flat angles P-C4'-P energy: -24.174
tors. eta vs tors. theta energy: -46.117
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: 8
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -513.620481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.620481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.623847 (E_RNA)
where:
Base-Base interactions energy: -352.407
where: short stacking energy: -147.536
Base-Backbone interact. energy: 2.945
local terms energy: -165.161608
where:
bonds (distance) C4'-P energy: -28.956
bonds (distance) P-C4' energy: -36.174
flat angles C4'-P-C4' energy: -31.864
flat angles P-C4'-P energy: -28.167
tors. eta vs tors. theta energy: -40.001
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: 2
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -497.540582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.540582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.988236 (E_RNA)
where:
Base-Base interactions energy: -341.516
where: short stacking energy: -142.955
Base-Backbone interact. energy: 0.966
local terms energy: -158.438374
where:
bonds (distance) C4'-P energy: -35.698
bonds (distance) P-C4' energy: -34.315
flat angles C4'-P-C4' energy: -27.508
flat angles P-C4'-P energy: -23.620
tors. eta vs tors. theta energy: -37.298
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -476.603271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.603271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.164185 (E_RNA)
where:
Base-Base interactions energy: -325.814
where: short stacking energy: -135.095
Base-Backbone interact. energy: -0.717
local terms energy: -151.632603
where:
bonds (distance) C4'-P energy: -28.948
bonds (distance) P-C4' energy: -28.426
flat angles C4'-P-C4' energy: -29.042
flat angles P-C4'-P energy: -18.724
tors. eta vs tors. theta energy: -46.492
Dist. restrs. and SS energy: 1.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -473.053686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.053686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.848099 (E_RNA)
where:
Base-Base interactions energy: -331.269
where: short stacking energy: -136.615
Base-Backbone interact. energy: -0.220
local terms energy: -142.359128
where:
bonds (distance) C4'-P energy: -28.986
bonds (distance) P-C4' energy: -24.379
flat angles C4'-P-C4' energy: -31.772
flat angles P-C4'-P energy: -18.151
tors. eta vs tors. theta energy: -39.072
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: 6
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -467.281663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.281663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.708371 (E_RNA)
where:
Base-Base interactions energy: -309.733
where: short stacking energy: -135.825
Base-Backbone interact. energy: -0.737
local terms energy: -158.238155
where:
bonds (distance) C4'-P energy: -37.721
bonds (distance) P-C4' energy: -22.739
flat angles C4'-P-C4' energy: -35.614
flat angles P-C4'-P energy: -24.229
tors. eta vs tors. theta energy: -37.935
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -442.015109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.015109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.052881 (E_RNA)
where:
Base-Base interactions energy: -306.246
where: short stacking energy: -125.587
Base-Backbone interact. energy: 1.676
local terms energy: -138.482476
where:
bonds (distance) C4'-P energy: -25.393
bonds (distance) P-C4' energy: -29.531
flat angles C4'-P-C4' energy: -33.641
flat angles P-C4'-P energy: -10.940
tors. eta vs tors. theta energy: -38.978
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -438.989835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.989835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.855076 (E_RNA)
where:
Base-Base interactions energy: -294.058
where: short stacking energy: -115.434
Base-Backbone interact. energy: 0.882
local terms energy: -146.679357
where:
bonds (distance) C4'-P energy: -24.398
bonds (distance) P-C4' energy: -38.154
flat angles C4'-P-C4' energy: -30.383
flat angles P-C4'-P energy: -15.542
tors. eta vs tors. theta energy: -38.203
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -553.190987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.190987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.687444 (E_RNA)
where:
Base-Base interactions energy: -379.564
where: short stacking energy: -159.152
Base-Backbone interact. energy: -0.237
local terms energy: -173.886240
where:
bonds (distance) C4'-P energy: -22.757
bonds (distance) P-C4' energy: -33.308
flat angles C4'-P-C4' energy: -41.861
flat angles P-C4'-P energy: -25.099
tors. eta vs tors. theta energy: -50.862
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: 2, replica: 3
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -537.392095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.392095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.046908 (E_RNA)
where:
Base-Base interactions energy: -368.260
where: short stacking energy: -150.733
Base-Backbone interact. energy: -1.135
local terms energy: -168.651941
where:
bonds (distance) C4'-P energy: -39.543
bonds (distance) P-C4' energy: -36.906
flat angles C4'-P-C4' energy: -35.443
flat angles P-C4'-P energy: -23.415
tors. eta vs tors. theta energy: -33.345
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: 10
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -518.292502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.292502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.947179 (E_RNA)
where:
Base-Base interactions energy: -344.367
where: short stacking energy: -147.372
Base-Backbone interact. energy: -0.383
local terms energy: -174.196772
where:
bonds (distance) C4'-P energy: -36.209
bonds (distance) P-C4' energy: -33.643
flat angles C4'-P-C4' energy: -37.357
flat angles P-C4'-P energy: -23.617
tors. eta vs tors. theta energy: -43.371
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: 2
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -506.857797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.857797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.113428 (E_RNA)
where:
Base-Base interactions energy: -345.146
where: short stacking energy: -146.806
Base-Backbone interact. energy: -0.648
local terms energy: -161.319915
where:
bonds (distance) C4'-P energy: -28.866
bonds (distance) P-C4' energy: -26.588
flat angles C4'-P-C4' energy: -36.932
flat angles P-C4'-P energy: -23.808
tors. eta vs tors. theta energy: -45.126
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -497.727155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.727155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.209922 (E_RNA)
where:
Base-Base interactions energy: -341.283
where: short stacking energy: -138.063
Base-Backbone interact. energy: -0.495
local terms energy: -156.431627
where:
bonds (distance) C4'-P energy: -31.164
bonds (distance) P-C4' energy: -31.705
flat angles C4'-P-C4' energy: -33.324
flat angles P-C4'-P energy: -20.235
tors. eta vs tors. theta energy: -40.004
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -481.091105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.091105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.569680 (E_RNA)
where:
Base-Base interactions energy: -324.359
where: short stacking energy: -147.687
Base-Backbone interact. energy: -0.097
local terms energy: -157.113522
where:
bonds (distance) C4'-P energy: -28.917
bonds (distance) P-C4' energy: -28.307
flat angles C4'-P-C4' energy: -30.966
flat angles P-C4'-P energy: -26.595
tors. eta vs tors. theta energy: -42.329
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: 4
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -467.111680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.111680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.695351 (E_RNA)
where:
Base-Base interactions energy: -319.849
where: short stacking energy: -125.384
Base-Backbone interact. energy: 1.029
local terms energy: -148.875765
where:
bonds (distance) C4'-P energy: -25.894
bonds (distance) P-C4' energy: -30.612
flat angles C4'-P-C4' energy: -29.034
flat angles P-C4'-P energy: -25.389
tors. eta vs tors. theta energy: -37.947
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -469.228639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.228639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.839722 (E_RNA)
where:
Base-Base interactions energy: -318.580
where: short stacking energy: -118.889
Base-Backbone interact. energy: -0.374
local terms energy: -150.885608
where:
bonds (distance) C4'-P energy: -25.673
bonds (distance) P-C4' energy: -29.854
flat angles C4'-P-C4' energy: -34.220
flat angles P-C4'-P energy: -23.211
tors. eta vs tors. theta energy: -37.928
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: 9
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -436.135159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.135159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.808803 (E_RNA)
where:
Base-Base interactions energy: -302.519
where: short stacking energy: -112.985
Base-Backbone interact. energy: -1.054
local terms energy: -133.235622
where:
bonds (distance) C4'-P energy: -32.992
bonds (distance) P-C4' energy: -25.987
flat angles C4'-P-C4' energy: -27.967
flat angles P-C4'-P energy: -13.912
tors. eta vs tors. theta energy: -32.379
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -450.739150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.739150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.245260 (E_RNA)
where:
Base-Base interactions energy: -315.557
where: short stacking energy: -119.617
Base-Backbone interact. energy: -0.381
local terms energy: -135.307033
where:
bonds (distance) C4'-P energy: -20.835
bonds (distance) P-C4' energy: -30.176
flat angles C4'-P-C4' energy: -29.218
flat angles P-C4'-P energy: -21.064
tors. eta vs tors. theta energy: -34.014
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -561.296023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.296023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.164318 (E_RNA)
where:
Base-Base interactions energy: -383.549
where: short stacking energy: -175.892
Base-Backbone interact. energy: -0.159
local terms energy: -178.456187
where:
bonds (distance) C4'-P energy: -35.365
bonds (distance) P-C4' energy: -37.163
flat angles C4'-P-C4' energy: -36.721
flat angles P-C4'-P energy: -20.284
tors. eta vs tors. theta energy: -48.922
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: 2, replica: 3
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -534.641787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.641787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.489067 (E_RNA)
where:
Base-Base interactions energy: -378.140
where: short stacking energy: -155.541
Base-Backbone interact. energy: -0.477
local terms energy: -156.871775
where:
bonds (distance) C4'-P energy: -28.601
bonds (distance) P-C4' energy: -36.391
flat angles C4'-P-C4' energy: -28.058
flat angles P-C4'-P energy: -22.231
tors. eta vs tors. theta energy: -41.591
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: 3, replica: 10
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -519.805430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.805430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.081670 (E_RNA)
where:
Base-Base interactions energy: -355.818
where: short stacking energy: -148.222
Base-Backbone interact. energy: -1.030
local terms energy: -163.233140
where:
bonds (distance) C4'-P energy: -26.483
bonds (distance) P-C4' energy: -32.831
flat angles C4'-P-C4' energy: -34.330
flat angles P-C4'-P energy: -23.148
tors. eta vs tors. theta energy: -46.441
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -525.534716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.534716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.822940 (E_RNA)
where:
Base-Base interactions energy: -354.092
where: short stacking energy: -158.194
Base-Backbone interact. energy: -0.623
local terms energy: -172.107958
where:
bonds (distance) C4'-P energy: -30.836
bonds (distance) P-C4' energy: -33.511
flat angles C4'-P-C4' energy: -36.206
flat angles P-C4'-P energy: -25.926
tors. eta vs tors. theta energy: -45.630
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -485.996254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.996254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.688855 (E_RNA)
where:
Base-Base interactions energy: -333.103
where: short stacking energy: -140.154
Base-Backbone interact. energy: 0.439
local terms energy: -154.025032
where:
bonds (distance) C4'-P energy: -24.352
bonds (distance) P-C4' energy: -36.384
flat angles C4'-P-C4' energy: -29.416
flat angles P-C4'-P energy: -23.052
tors. eta vs tors. theta energy: -40.822
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: 8
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -506.500391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.500391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.268323 (E_RNA)
where:
Base-Base interactions energy: -343.702
where: short stacking energy: -147.572
Base-Backbone interact. energy: -0.068
local terms energy: -163.497950
where:
bonds (distance) C4'-P energy: -31.459
bonds (distance) P-C4' energy: -33.602
flat angles C4'-P-C4' energy: -33.924
flat angles P-C4'-P energy: -21.343
tors. eta vs tors. theta energy: -43.170
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -483.036811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.036811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.515384 (E_RNA)
where:
Base-Base interactions energy: -324.796
where: short stacking energy: -136.973
Base-Backbone interact. energy: -0.718
local terms energy: -158.002184
where:
bonds (distance) C4'-P energy: -39.572
bonds (distance) P-C4' energy: -20.720
flat angles C4'-P-C4' energy: -34.935
flat angles P-C4'-P energy: -23.217
tors. eta vs tors. theta energy: -39.559
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: 4
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -441.613102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.613102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.512711 (E_RNA)
where:
Base-Base interactions energy: -306.159
where: short stacking energy: -118.616
Base-Backbone interact. energy: -0.434
local terms energy: -135.919322
where:
bonds (distance) C4'-P energy: -32.394
bonds (distance) P-C4' energy: -27.321
flat angles C4'-P-C4' energy: -27.281
flat angles P-C4'-P energy: -18.655
tors. eta vs tors. theta energy: -30.268
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: 9, replica: 1
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -456.366282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.366282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.247758 (E_RNA)
where:
Base-Base interactions energy: -315.780
where: short stacking energy: -136.990
Base-Backbone interact. energy: -0.812
local terms energy: -140.656078
where:
bonds (distance) C4'-P energy: -19.421
bonds (distance) P-C4' energy: -27.589
flat angles C4'-P-C4' energy: -35.764
flat angles P-C4'-P energy: -17.169
tors. eta vs tors. theta energy: -40.712
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -423.942976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.942976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.869618 (E_RNA)
where:
Base-Base interactions energy: -297.270
where: short stacking energy: -116.115
Base-Backbone interact. energy: 4.188
local terms energy: -132.787567
where:
bonds (distance) C4'-P energy: -30.748
bonds (distance) P-C4' energy: -27.649
flat angles C4'-P-C4' energy: -33.826
flat angles P-C4'-P energy: -13.558
tors. eta vs tors. theta energy: -27.007
Dist. restrs. and SS energy: 1.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -570.750847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.750847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.207034 (E_RNA)
where:
Base-Base interactions energy: -392.413
where: short stacking energy: -168.927
Base-Backbone interact. energy: 1.124
local terms energy: -179.918298
where:
bonds (distance) C4'-P energy: -34.978
bonds (distance) P-C4' energy: -39.559
flat angles C4'-P-C4' energy: -31.573
flat angles P-C4'-P energy: -24.460
tors. eta vs tors. theta energy: -49.348
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: 10
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -517.351877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.351877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.889671 (E_RNA)
where:
Base-Base interactions energy: -349.127
where: short stacking energy: -142.375
Base-Backbone interact. energy: -0.320
local terms energy: -168.442287
where:
bonds (distance) C4'-P energy: -33.705
bonds (distance) P-C4' energy: -29.514
flat angles C4'-P-C4' energy: -38.150
flat angles P-C4'-P energy: -22.551
tors. eta vs tors. theta energy: -44.523
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: 3
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -526.652596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.652596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.281716 (E_RNA)
where:
Base-Base interactions energy: -376.226
where: short stacking energy: -141.655
Base-Backbone interact. energy: -0.316
local terms energy: -150.739267
where:
bonds (distance) C4'-P energy: -35.097
bonds (distance) P-C4' energy: -29.804
flat angles C4'-P-C4' energy: -31.770
flat angles P-C4'-P energy: -20.865
tors. eta vs tors. theta energy: -33.203
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: 4, replica: 2
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -500.277566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.277566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.531648 (E_RNA)
where:
Base-Base interactions energy: -354.997
where: short stacking energy: -144.203
Base-Backbone interact. energy: 1.633
local terms energy: -147.167686
where:
bonds (distance) C4'-P energy: -30.522
bonds (distance) P-C4' energy: -32.284
flat angles C4'-P-C4' energy: -28.546
flat angles P-C4'-P energy: -14.258
tors. eta vs tors. theta energy: -41.558
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: 189
Temperature: 1.100000
Total energy: -492.130561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.130561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.352731 (E_RNA)
where:
Base-Base interactions energy: -349.756
where: short stacking energy: -138.002
Base-Backbone interact. energy: -0.279
local terms energy: -142.318135
where:
bonds (distance) C4'-P energy: -29.328
bonds (distance) P-C4' energy: -26.841
flat angles C4'-P-C4' energy: -30.449
flat angles P-C4'-P energy: -18.029
tors. eta vs tors. theta energy: -37.671
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: 189
Temperature: 1.150000
Total energy: -490.476160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.476160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.031719 (E_RNA)
where:
Base-Base interactions energy: -325.148
where: short stacking energy: -141.600
Base-Backbone interact. energy: -0.147
local terms energy: -165.736370
where:
bonds (distance) C4'-P energy: -34.253
bonds (distance) P-C4' energy: -36.817
flat angles C4'-P-C4' energy: -38.430
flat angles P-C4'-P energy: -15.054
tors. eta vs tors. theta energy: -41.183
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: 6
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -489.568630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.568630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.280210 (E_RNA)
where:
Base-Base interactions energy: -342.749
where: short stacking energy: -142.671
Base-Backbone interact. energy: -0.641
local terms energy: -146.889686
where:
bonds (distance) C4'-P energy: -23.040
bonds (distance) P-C4' energy: -31.078
flat angles C4'-P-C4' energy: -27.001
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -41.582
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: 4
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -465.516188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.516188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.838590 (E_RNA)
where:
Base-Base interactions energy: -308.445
where: short stacking energy: -131.231
Base-Backbone interact. energy: -0.501
local terms energy: -156.893200
where:
bonds (distance) C4'-P energy: -31.526
bonds (distance) P-C4' energy: -32.258
flat angles C4'-P-C4' energy: -34.645
flat angles P-C4'-P energy: -17.513
tors. eta vs tors. theta energy: -40.951
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -456.514053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.514053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.861065 (E_RNA)
where:
Base-Base interactions energy: -317.065
where: short stacking energy: -129.429
Base-Backbone interact. energy: -0.059
local terms energy: -139.737936
where:
bonds (distance) C4'-P energy: -27.948
bonds (distance) P-C4' energy: -22.863
flat angles C4'-P-C4' energy: -29.886
flat angles P-C4'-P energy: -18.491
tors. eta vs tors. theta energy: -40.550
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: 9
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -426.675181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.675181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.095407 (E_RNA)
where:
Base-Base interactions energy: -293.947
where: short stacking energy: -111.238
Base-Backbone interact. energy: -0.621
local terms energy: -132.526791
where:
bonds (distance) C4'-P energy: -19.298
bonds (distance) P-C4' energy: -32.526
flat angles C4'-P-C4' energy: -33.366
flat angles P-C4'-P energy: -15.432
tors. eta vs tors. theta energy: -31.905
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -562.842022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.842022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.640358 (E_RNA)
where:
Base-Base interactions energy: -374.655
where: short stacking energy: -158.183
Base-Backbone interact. energy: -0.566
local terms energy: -188.420074
where:
bonds (distance) C4'-P energy: -37.559
bonds (distance) P-C4' energy: -34.153
flat angles C4'-P-C4' energy: -39.262
flat angles P-C4'-P energy: -26.881
tors. eta vs tors. theta energy: -50.565
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: 190
Temperature: 0.950000
Total energy: -522.511563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.511563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.353633 (E_RNA)
where:
Base-Base interactions energy: -355.101
where: short stacking energy: -147.700
Base-Backbone interact. energy: 0.207
local terms energy: -168.459001
where:
bonds (distance) C4'-P energy: -33.692
bonds (distance) P-C4' energy: -32.779
flat angles C4'-P-C4' energy: -34.671
flat angles P-C4'-P energy: -24.595
tors. eta vs tors. theta energy: -42.723
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -522.083606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.083606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.555626 (E_RNA)
where:
Base-Base interactions energy: -356.627
where: short stacking energy: -151.938
Base-Backbone interact. energy: -0.157
local terms energy: -165.771610
where:
bonds (distance) C4'-P energy: -33.433
bonds (distance) P-C4' energy: -32.480
flat angles C4'-P-C4' energy: -35.467
flat angles P-C4'-P energy: -19.932
tors. eta vs tors. theta energy: -44.460
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -512.360288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.360288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.517912 (E_RNA)
where:
Base-Base interactions energy: -342.469
where: short stacking energy: -126.420
Base-Backbone interact. energy: -1.444
local terms energy: -168.604897
where:
bonds (distance) C4'-P energy: -34.278
bonds (distance) P-C4' energy: -35.566
flat angles C4'-P-C4' energy: -36.322
flat angles P-C4'-P energy: -23.666
tors. eta vs tors. theta energy: -38.773
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: 5, replica: 8
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -509.850332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.850332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.486668 (E_RNA)
where:
Base-Base interactions energy: -356.047
where: short stacking energy: -160.267
Base-Backbone interact. energy: -0.671
local terms energy: -153.768215
where:
bonds (distance) C4'-P energy: -21.213
bonds (distance) P-C4' energy: -31.287
flat angles C4'-P-C4' energy: -32.475
flat angles P-C4'-P energy: -20.702
tors. eta vs tors. theta energy: -48.091
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -480.719684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.719684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.407089 (E_RNA)
where:
Base-Base interactions energy: -330.407
where: short stacking energy: -143.266
Base-Backbone interact. energy: 0.901
local terms energy: -151.900385
where:
bonds (distance) C4'-P energy: -23.163
bonds (distance) P-C4' energy: -33.202
flat angles C4'-P-C4' energy: -33.423
flat angles P-C4'-P energy: -23.630
tors. eta vs tors. theta energy: -38.483
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: 6
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -491.265452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.265452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.134258 (E_RNA)
where:
Base-Base interactions energy: -331.472
where: short stacking energy: -139.956
Base-Backbone interact. energy: -0.183
local terms energy: -160.479044
where:
bonds (distance) C4'-P energy: -34.460
bonds (distance) P-C4' energy: -34.357
flat angles C4'-P-C4' energy: -32.730
flat angles P-C4'-P energy: -20.822
tors. eta vs tors. theta energy: -38.110
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -465.721511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.721511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.888602 (E_RNA)
where:
Base-Base interactions energy: -318.919
where: short stacking energy: -126.257
Base-Backbone interact. energy: -0.476
local terms energy: -147.493552
where:
bonds (distance) C4'-P energy: -30.934
bonds (distance) P-C4' energy: -26.759
flat angles C4'-P-C4' energy: -28.609
flat angles P-C4'-P energy: -23.205
tors. eta vs tors. theta energy: -37.987
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -458.105870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.105870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.598006 (E_RNA)
where:
Base-Base interactions energy: -333.805
where: short stacking energy: -139.792
Base-Backbone interact. energy: 0.035
local terms energy: -124.827567
where:
bonds (distance) C4'-P energy: -24.469
bonds (distance) P-C4' energy: -27.169
flat angles C4'-P-C4' energy: -29.802
flat angles P-C4'-P energy: -6.096
tors. eta vs tors. theta energy: -37.291
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: 9
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -424.056757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.056757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.077629 (E_RNA)
where:
Base-Base interactions energy: -287.306
where: short stacking energy: -110.085
Base-Backbone interact. energy: -0.231
local terms energy: -137.541168
where:
bonds (distance) C4'-P energy: -25.624
bonds (distance) P-C4' energy: -31.144
flat angles C4'-P-C4' energy: -33.106
flat angles P-C4'-P energy: -18.471
tors. eta vs tors. theta energy: -29.195
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -581.142671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.142671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.458448 (E_RNA)
where:
Base-Base interactions energy: -393.203
where: short stacking energy: -174.148
Base-Backbone interact. energy: -0.768
local terms energy: -188.487662
where:
bonds (distance) C4'-P energy: -33.698
bonds (distance) P-C4' energy: -36.412
flat angles C4'-P-C4' energy: -35.319
flat angles P-C4'-P energy: -28.493
tors. eta vs tors. theta energy: -54.566
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: 2, replica: 10
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -530.956437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.956437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.693069 (E_RNA)
where:
Base-Base interactions energy: -361.070
where: short stacking energy: -153.925
Base-Backbone interact. energy: -0.305
local terms energy: -170.318604
where:
bonds (distance) C4'-P energy: -29.734
bonds (distance) P-C4' energy: -31.823
flat angles C4'-P-C4' energy: -35.747
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -50.381
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: 3, replica: 2
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -519.652008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.652008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.218912 (E_RNA)
where:
Base-Base interactions energy: -356.589
where: short stacking energy: -167.205
Base-Backbone interact. energy: -0.232
local terms energy: -163.397820
where:
bonds (distance) C4'-P energy: -26.274
bonds (distance) P-C4' energy: -37.181
flat angles C4'-P-C4' energy: -33.706
flat angles P-C4'-P energy: -20.092
tors. eta vs tors. theta energy: -46.145
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: 8
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -511.522236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.522236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.541418 (E_RNA)
where:
Base-Base interactions energy: -354.008
where: short stacking energy: -148.882
Base-Backbone interact. energy: -0.617
local terms energy: -157.915762
where:
bonds (distance) C4'-P energy: -29.144
bonds (distance) P-C4' energy: -34.728
flat angles C4'-P-C4' energy: -34.195
flat angles P-C4'-P energy: -22.009
tors. eta vs tors. theta energy: -37.841
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -496.556872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.556872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.179091 (E_RNA)
where:
Base-Base interactions energy: -335.183
where: short stacking energy: -140.856
Base-Backbone interact. energy: -0.615
local terms energy: -161.380824
where:
bonds (distance) C4'-P energy: -30.497
bonds (distance) P-C4' energy: -38.434
flat angles C4'-P-C4' energy: -30.591
flat angles P-C4'-P energy: -22.744
tors. eta vs tors. theta energy: -39.115
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: 191
Temperature: 1.150000
Total energy: -488.671328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.671328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.092425 (E_RNA)
where:
Base-Base interactions energy: -334.774
where: short stacking energy: -130.927
Base-Backbone interact. energy: -0.844
local terms energy: -153.474055
where:
bonds (distance) C4'-P energy: -33.702
bonds (distance) P-C4' energy: -30.889
flat angles C4'-P-C4' energy: -30.469
flat angles P-C4'-P energy: -17.736
tors. eta vs tors. theta energy: -40.679
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: 7, replica: 6
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -475.711509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.711509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.403447 (E_RNA)
where:
Base-Base interactions energy: -342.167
where: short stacking energy: -141.418
Base-Backbone interact. energy: -0.655
local terms energy: -133.581461
where:
bonds (distance) C4'-P energy: -30.520
bonds (distance) P-C4' energy: -20.166
flat angles C4'-P-C4' energy: -29.282
flat angles P-C4'-P energy: -17.309
tors. eta vs tors. theta energy: -36.304
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -463.376262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.376262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.112049 (E_RNA)
where:
Base-Base interactions energy: -310.010
where: short stacking energy: -132.774
Base-Backbone interact. energy: -0.439
local terms energy: -154.663268
where:
bonds (distance) C4'-P energy: -35.415
bonds (distance) P-C4' energy: -33.936
flat angles C4'-P-C4' energy: -32.439
flat angles P-C4'-P energy: -15.903
tors. eta vs tors. theta energy: -36.969
Dist. restrs. and SS energy: 1.736 (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: 4
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -442.989259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.989259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.164728 (E_RNA)
where:
Base-Base interactions energy: -312.480
where: short stacking energy: -124.376
Base-Backbone interact. energy: -0.330
local terms energy: -131.354346
where:
bonds (distance) C4'-P energy: -28.295
bonds (distance) P-C4' energy: -18.029
flat angles C4'-P-C4' energy: -34.762
flat angles P-C4'-P energy: -19.638
tors. eta vs tors. theta energy: -30.631
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -435.596825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.596825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.117130 (E_RNA)
where:
Base-Base interactions energy: -301.893
where: short stacking energy: -115.769
Base-Backbone interact. energy: -0.661
local terms energy: -133.562899
where:
bonds (distance) C4'-P energy: -30.182
bonds (distance) P-C4' energy: -29.957
flat angles C4'-P-C4' energy: -28.444
flat angles P-C4'-P energy: -12.358
tors. eta vs tors. theta energy: -32.622
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -562.101352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.101352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.546070 (E_RNA)
where:
Base-Base interactions energy: -385.132
where: short stacking energy: -159.636
Base-Backbone interact. energy: -0.891
local terms energy: -176.523631
where:
bonds (distance) C4'-P energy: -33.854
bonds (distance) P-C4' energy: -34.497
flat angles C4'-P-C4' energy: -35.658
flat angles P-C4'-P energy: -21.672
tors. eta vs tors. theta energy: -50.843
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -537.784015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.784015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.924454 (E_RNA)
where:
Base-Base interactions energy: -362.706
where: short stacking energy: -158.297
Base-Backbone interact. energy: 0.844
local terms energy: -176.062573
where:
bonds (distance) C4'-P energy: -34.593
bonds (distance) P-C4' energy: -34.136
flat angles C4'-P-C4' energy: -37.535
flat angles P-C4'-P energy: -25.893
tors. eta vs tors. theta energy: -43.905
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: 8
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -524.161905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.161905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.700983 (E_RNA)
where:
Base-Base interactions energy: -365.838
where: short stacking energy: -146.235
Base-Backbone interact. energy: -0.284
local terms energy: -158.578880
where:
bonds (distance) C4'-P energy: -33.573
bonds (distance) P-C4' energy: -30.080
flat angles C4'-P-C4' energy: -30.183
flat angles P-C4'-P energy: -22.822
tors. eta vs tors. theta energy: -41.921
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -515.675542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.675542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.515601 (E_RNA)
where:
Base-Base interactions energy: -354.346
where: short stacking energy: -153.663
Base-Backbone interact. energy: -0.149
local terms energy: -162.020354
where:
bonds (distance) C4'-P energy: -24.809
bonds (distance) P-C4' energy: -29.535
flat angles C4'-P-C4' energy: -40.042
flat angles P-C4'-P energy: -21.564
tors. eta vs tors. theta energy: -46.070
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: 3
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -498.160168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.160168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.028683 (E_RNA)
where:
Base-Base interactions energy: -346.459
where: short stacking energy: -142.642
Base-Backbone interact. energy: -2.026
local terms energy: -150.543971
where:
bonds (distance) C4'-P energy: -25.497
bonds (distance) P-C4' energy: -24.062
flat angles C4'-P-C4' energy: -31.647
flat angles P-C4'-P energy: -26.039
tors. eta vs tors. theta energy: -43.298
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: 6, replica: 5
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -483.950195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.950195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.636199 (E_RNA)
where:
Base-Base interactions energy: -331.203
where: short stacking energy: -132.194
Base-Backbone interact. energy: -0.112
local terms energy: -153.321901
where:
bonds (distance) C4'-P energy: -27.900
bonds (distance) P-C4' energy: -32.038
flat angles C4'-P-C4' energy: -37.635
flat angles P-C4'-P energy: -18.061
tors. eta vs tors. theta energy: -37.688
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -479.728164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.728164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.343415 (E_RNA)
where:
Base-Base interactions energy: -315.010
where: short stacking energy: -130.558
Base-Backbone interact. energy: 0.501
local terms energy: -165.834386
where:
bonds (distance) C4'-P energy: -29.074
bonds (distance) P-C4' energy: -32.870
flat angles C4'-P-C4' energy: -35.684
flat angles P-C4'-P energy: -25.127
tors. eta vs tors. theta energy: -43.079
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: 8, replica: 6
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -469.238572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.238572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.813063 (E_RNA)
where:
Base-Base interactions energy: -309.958
where: short stacking energy: -128.090
Base-Backbone interact. energy: -0.084
local terms energy: -159.770684
where:
bonds (distance) C4'-P energy: -32.673
bonds (distance) P-C4' energy: -34.570
flat angles C4'-P-C4' energy: -31.376
flat angles P-C4'-P energy: -23.446
tors. eta vs tors. theta energy: -37.706
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: 9
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -434.202216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.202216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.739274 (E_RNA)
where:
Base-Base interactions energy: -296.286
where: short stacking energy: -123.180
Base-Backbone interact. energy: -1.238
local terms energy: -137.215667
where:
bonds (distance) C4'-P energy: -22.486
bonds (distance) P-C4' energy: -24.617
flat angles C4'-P-C4' energy: -31.430
flat angles P-C4'-P energy: -18.766
tors. eta vs tors. theta energy: -39.917
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -425.534961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.534961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.169991 (E_RNA)
where:
Base-Base interactions energy: -313.835
where: short stacking energy: -118.863
Base-Backbone interact. energy: 2.013
local terms energy: -114.348052
where:
bonds (distance) C4'-P energy: -17.784
bonds (distance) P-C4' energy: -28.421
flat angles C4'-P-C4' energy: -30.473
flat angles P-C4'-P energy: -8.471
tors. eta vs tors. theta energy: -29.200
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -565.404956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.404956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.777246 (E_RNA)
where:
Base-Base interactions energy: -394.485
where: short stacking energy: -170.532
Base-Backbone interact. energy: -0.662
local terms energy: -170.630355
where:
bonds (distance) C4'-P energy: -30.633
bonds (distance) P-C4' energy: -26.476
flat angles C4'-P-C4' energy: -37.284
flat angles P-C4'-P energy: -25.109
tors. eta vs tors. theta energy: -51.129
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -540.518553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.518553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.814533 (E_RNA)
where:
Base-Base interactions energy: -378.199
where: short stacking energy: -161.893
Base-Backbone interact. energy: -0.182
local terms energy: -162.433861
where:
bonds (distance) C4'-P energy: -28.852
bonds (distance) P-C4' energy: -28.363
flat angles C4'-P-C4' energy: -35.253
flat angles P-C4'-P energy: -22.775
tors. eta vs tors. theta energy: -47.192
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -520.014328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.014328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.384280 (E_RNA)
where:
Base-Base interactions energy: -366.669
where: short stacking energy: -155.471
Base-Backbone interact. energy: 0.943
local terms energy: -154.658029
where:
bonds (distance) C4'-P energy: -24.364
bonds (distance) P-C4' energy: -32.442
flat angles C4'-P-C4' energy: -31.761
flat angles P-C4'-P energy: -27.735
tors. eta vs tors. theta energy: -38.356
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: 2
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -508.180029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.180029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.801486 (E_RNA)
where:
Base-Base interactions energy: -350.277
where: short stacking energy: -137.758
Base-Backbone interact. energy: -1.392
local terms energy: -157.132551
where:
bonds (distance) C4'-P energy: -30.724
bonds (distance) P-C4' energy: -34.584
flat angles C4'-P-C4' energy: -34.293
flat angles P-C4'-P energy: -17.495
tors. eta vs tors. theta energy: -40.036
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -493.287228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.287228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.817010 (E_RNA)
where:
Base-Base interactions energy: -335.681
where: short stacking energy: -128.141
Base-Backbone interact. energy: 1.896
local terms energy: -160.032777
where:
bonds (distance) C4'-P energy: -30.468
bonds (distance) P-C4' energy: -31.217
flat angles C4'-P-C4' energy: -29.303
flat angles P-C4'-P energy: -27.400
tors. eta vs tors. theta energy: -41.645
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: 6, replica: 5
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -476.662785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.662785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.700301 (E_RNA)
where:
Base-Base interactions energy: -328.215
where: short stacking energy: -135.249
Base-Backbone interact. energy: 1.635
local terms energy: -151.119462
where:
bonds (distance) C4'-P energy: -27.001
bonds (distance) P-C4' energy: -35.163
flat angles C4'-P-C4' energy: -34.220
flat angles P-C4'-P energy: -20.745
tors. eta vs tors. theta energy: -33.990
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -488.796805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.796805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.463003 (E_RNA)
where:
Base-Base interactions energy: -334.197
where: short stacking energy: -132.760
Base-Backbone interact. energy: 1.077
local terms energy: -156.343058
where:
bonds (distance) C4'-P energy: -32.025
bonds (distance) P-C4' energy: -30.636
flat angles C4'-P-C4' energy: -36.993
flat angles P-C4'-P energy: -15.865
tors. eta vs tors. theta energy: -40.825
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -472.095365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.095365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.809434 (E_RNA)
where:
Base-Base interactions energy: -330.063
where: short stacking energy: -145.910
Base-Backbone interact. energy: -0.071
local terms energy: -142.674876
where:
bonds (distance) C4'-P energy: -24.145
bonds (distance) P-C4' energy: -20.391
flat angles C4'-P-C4' energy: -32.171
flat angles P-C4'-P energy: -18.758
tors. eta vs tors. theta energy: -47.210
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -440.444282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.444282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.758396 (E_RNA)
where:
Base-Base interactions energy: -300.882
where: short stacking energy: -129.502
Base-Backbone interact. energy: -0.604
local terms energy: -140.271905
where:
bonds (distance) C4'-P energy: -26.615
bonds (distance) P-C4' energy: -31.977
flat angles C4'-P-C4' energy: -32.520
flat angles P-C4'-P energy: -14.657
tors. eta vs tors. theta energy: -34.502
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -428.982534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.982534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.748617 (E_RNA)
where:
Base-Base interactions energy: -307.017
where: short stacking energy: -118.268
Base-Backbone interact. energy: 0.227
local terms energy: -122.958365
where:
bonds (distance) C4'-P energy: -26.970
bonds (distance) P-C4' energy: -29.004
flat angles C4'-P-C4' energy: -27.454
flat angles P-C4'-P energy: -10.268
tors. eta vs tors. theta energy: -29.262
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: 194
Temperature: 0.900000
Total energy: -564.994199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.994199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.588201 (E_RNA)
where:
Base-Base interactions energy: -383.029
where: short stacking energy: -164.891
Base-Backbone interact. energy: -0.416
local terms energy: -182.143503
where:
bonds (distance) C4'-P energy: -31.184
bonds (distance) P-C4' energy: -36.202
flat angles C4'-P-C4' energy: -34.930
flat angles P-C4'-P energy: -26.096
tors. eta vs tors. theta energy: -53.731
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: 2, replica: 8
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -530.637980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.637980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.247546 (E_RNA)
where:
Base-Base interactions energy: -361.561
where: short stacking energy: -153.042
Base-Backbone interact. energy: -0.284
local terms energy: -169.402605
where:
bonds (distance) C4'-P energy: -32.377
bonds (distance) P-C4' energy: -31.598
flat angles C4'-P-C4' energy: -33.074
flat angles P-C4'-P energy: -23.592
tors. eta vs tors. theta energy: -48.761
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: 194
Temperature: 1.000000
Total energy: -521.079852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.079852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.313456 (E_RNA)
where:
Base-Base interactions energy: -353.614
where: short stacking energy: -147.314
Base-Backbone interact. energy: 1.291
local terms energy: -168.989725
where:
bonds (distance) C4'-P energy: -28.578
bonds (distance) P-C4' energy: -32.126
flat angles C4'-P-C4' energy: -31.308
flat angles P-C4'-P energy: -33.692
tors. eta vs tors. theta energy: -43.285
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -510.173374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.173374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.652979 (E_RNA)
where:
Base-Base interactions energy: -346.122
where: short stacking energy: -137.278
Base-Backbone interact. energy: -0.703
local terms energy: -163.828202
where:
bonds (distance) C4'-P energy: -27.830
bonds (distance) P-C4' energy: -33.249
flat angles C4'-P-C4' energy: -32.077
flat angles P-C4'-P energy: -24.145
tors. eta vs tors. theta energy: -46.526
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: 5, replica: 3
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -509.939926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.939926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.131706 (E_RNA)
where:
Base-Base interactions energy: -348.319
where: short stacking energy: -145.638
Base-Backbone interact. energy: -0.552
local terms energy: -161.260793
where:
bonds (distance) C4'-P energy: -32.981
bonds (distance) P-C4' energy: -33.279
flat angles C4'-P-C4' energy: -34.306
flat angles P-C4'-P energy: -16.947
tors. eta vs tors. theta energy: -43.748
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -517.302363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.302363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.574425 (E_RNA)
where:
Base-Base interactions energy: -355.670
where: short stacking energy: -143.755
Base-Backbone interact. energy: -0.845
local terms energy: -161.059086
where:
bonds (distance) C4'-P energy: -28.883
bonds (distance) P-C4' energy: -32.803
flat angles C4'-P-C4' energy: -31.455
flat angles P-C4'-P energy: -20.101
tors. eta vs tors. theta energy: -47.817
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: 6
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -482.526979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.526979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.333374 (E_RNA)
where:
Base-Base interactions energy: -337.957
where: short stacking energy: -133.223
Base-Backbone interact. energy: -0.933
local terms energy: -144.442774
where:
bonds (distance) C4'-P energy: -28.796
bonds (distance) P-C4' energy: -26.134
flat angles C4'-P-C4' energy: -36.635
flat angles P-C4'-P energy: -17.018
tors. eta vs tors. theta energy: -35.859
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: 8, replica: 1
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -481.014562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.014562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.497411 (E_RNA)
where:
Base-Base interactions energy: -335.346
where: short stacking energy: -131.170
Base-Backbone interact. energy: -1.053
local terms energy: -145.098184
where:
bonds (distance) C4'-P energy: -26.256
bonds (distance) P-C4' energy: -30.987
flat angles C4'-P-C4' energy: -31.505
flat angles P-C4'-P energy: -16.876
tors. eta vs tors. theta energy: -39.474
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -440.628346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.628346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.866355 (E_RNA)
where:
Base-Base interactions energy: -313.376
where: short stacking energy: -125.126
Base-Backbone interact. energy: 0.724
local terms energy: -128.214234
where:
bonds (distance) C4'-P energy: -27.090
bonds (distance) P-C4' energy: -24.199
flat angles C4'-P-C4' energy: -30.696
flat angles P-C4'-P energy: -16.196
tors. eta vs tors. theta energy: -30.033
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -454.662696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.662696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.914843 (E_RNA)
where:
Base-Base interactions energy: -310.545
where: short stacking energy: -121.430
Base-Backbone interact. energy: -0.051
local terms energy: -145.319198
where:
bonds (distance) C4'-P energy: -31.955
bonds (distance) P-C4' energy: -25.524
flat angles C4'-P-C4' energy: -28.657
flat angles P-C4'-P energy: -17.986
tors. eta vs tors. theta energy: -41.196
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -562.018130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.018130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.629276 (E_RNA)
where:
Base-Base interactions energy: -389.808
where: short stacking energy: -166.580
Base-Backbone interact. energy: -0.256
local terms energy: -172.565727
where:
bonds (distance) C4'-P energy: -31.017
bonds (distance) P-C4' energy: -32.057
flat angles C4'-P-C4' energy: -34.597
flat angles P-C4'-P energy: -23.269
tors. eta vs tors. theta energy: -51.626
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: 8
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -530.316035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.316035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.967038 (E_RNA)
where:
Base-Base interactions energy: -353.120
where: short stacking energy: -158.659
Base-Backbone interact. energy: 1.006
local terms energy: -178.853040
where:
bonds (distance) C4'-P energy: -35.005
bonds (distance) P-C4' energy: -34.205
flat angles C4'-P-C4' energy: -38.206
flat angles P-C4'-P energy: -26.036
tors. eta vs tors. theta energy: -45.400
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -532.821790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.821790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.193125 (E_RNA)
where:
Base-Base interactions energy: -370.136
where: short stacking energy: -160.897
Base-Backbone interact. energy: -0.665
local terms energy: -162.392053
where:
bonds (distance) C4'-P energy: -32.421
bonds (distance) P-C4' energy: -24.137
flat angles C4'-P-C4' energy: -34.574
flat angles P-C4'-P energy: -22.837
tors. eta vs tors. theta energy: -48.422
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -507.066428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.066428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.968676 (E_RNA)
where:
Base-Base interactions energy: -350.605
where: short stacking energy: -153.320
Base-Backbone interact. energy: 0.234
local terms energy: -157.598173
where:
bonds (distance) C4'-P energy: -20.951
bonds (distance) P-C4' energy: -31.806
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -26.541
tors. eta vs tors. theta energy: -45.801
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: 5, replica: 2
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -494.910032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.910032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.081366 (E_RNA)
where:
Base-Base interactions energy: -346.380
where: short stacking energy: -141.576
Base-Backbone interact. energy: -0.243
local terms energy: -148.458287
where:
bonds (distance) C4'-P energy: -28.562
bonds (distance) P-C4' energy: -33.779
flat angles C4'-P-C4' energy: -22.895
flat angles P-C4'-P energy: -12.493
tors. eta vs tors. theta energy: -50.729
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -488.475337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.475337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.564122 (E_RNA)
where:
Base-Base interactions energy: -323.457
where: short stacking energy: -132.040
Base-Backbone interact. energy: -0.169
local terms energy: -164.937298
where:
bonds (distance) C4'-P energy: -35.671
bonds (distance) P-C4' energy: -35.079
flat angles C4'-P-C4' energy: -37.655
flat angles P-C4'-P energy: -17.754
tors. eta vs tors. theta energy: -38.779
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: 7, replica: 5
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -485.772687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.772687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.073660 (E_RNA)
where:
Base-Base interactions energy: -340.419
where: short stacking energy: -133.254
Base-Backbone interact. energy: -0.314
local terms energy: -145.339901
where:
bonds (distance) C4'-P energy: -19.969
bonds (distance) P-C4' energy: -32.258
flat angles C4'-P-C4' energy: -27.466
flat angles P-C4'-P energy: -23.981
tors. eta vs tors. theta energy: -41.665
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -473.268598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.268598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.339494 (E_RNA)
where:
Base-Base interactions energy: -325.913
where: short stacking energy: -129.421
Base-Backbone interact. energy: -0.016
local terms energy: -148.410502
where:
bonds (distance) C4'-P energy: -21.459
bonds (distance) P-C4' energy: -28.349
flat angles C4'-P-C4' energy: -32.720
flat angles P-C4'-P energy: -22.630
tors. eta vs tors. theta energy: -43.253
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: 4
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -453.114558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.114558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.199363 (E_RNA)
where:
Base-Base interactions energy: -300.871
where: short stacking energy: -119.734
Base-Backbone interact. energy: -0.614
local terms energy: -152.713937
where:
bonds (distance) C4'-P energy: -33.026
bonds (distance) P-C4' energy: -31.153
flat angles C4'-P-C4' energy: -31.667
flat angles P-C4'-P energy: -19.609
tors. eta vs tors. theta energy: -37.260
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -435.834143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.834143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.178275 (E_RNA)
where:
Base-Base interactions energy: -291.184
where: short stacking energy: -109.260
Base-Backbone interact. energy: -0.347
local terms energy: -145.647513
where:
bonds (distance) C4'-P energy: -36.184
bonds (distance) P-C4' energy: -23.147
flat angles C4'-P-C4' energy: -35.589
flat angles P-C4'-P energy: -22.270
tors. eta vs tors. theta energy: -28.457
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: 1, replica: 7
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -570.655106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.655106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.143410 (E_RNA)
where:
Base-Base interactions energy: -396.177
where: short stacking energy: -162.100
Base-Backbone interact. energy: -0.891
local terms energy: -174.074758
where:
bonds (distance) C4'-P energy: -28.295
bonds (distance) P-C4' energy: -29.363
flat angles C4'-P-C4' energy: -40.216
flat angles P-C4'-P energy: -24.666
tors. eta vs tors. theta energy: -51.535
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: 8
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -534.305124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.305124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.325057 (E_RNA)
where:
Base-Base interactions energy: -361.600
where: short stacking energy: -157.177
Base-Backbone interact. energy: -0.328
local terms energy: -173.396879
where:
bonds (distance) C4'-P energy: -32.628
bonds (distance) P-C4' energy: -29.824
flat angles C4'-P-C4' energy: -41.440
flat angles P-C4'-P energy: -22.978
tors. eta vs tors. theta energy: -46.526
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -528.233181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.233181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.008272 (E_RNA)
where:
Base-Base interactions energy: -349.576
where: short stacking energy: -154.899
Base-Backbone interact. energy: -0.777
local terms energy: -178.655660
where:
bonds (distance) C4'-P energy: -31.538
bonds (distance) P-C4' energy: -32.447
flat angles C4'-P-C4' energy: -43.135
flat angles P-C4'-P energy: -25.955
tors. eta vs tors. theta energy: -45.581
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -516.590774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.590774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.407789 (E_RNA)
where:
Base-Base interactions energy: -349.083
where: short stacking energy: -141.971
Base-Backbone interact. energy: 0.146
local terms energy: -168.470643
where:
bonds (distance) C4'-P energy: -30.050
bonds (distance) P-C4' energy: -31.471
flat angles C4'-P-C4' energy: -36.283
flat angles P-C4'-P energy: -25.687
tors. eta vs tors. theta energy: -44.979
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -486.947908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.947908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.588561 (E_RNA)
where:
Base-Base interactions energy: -335.402
where: short stacking energy: -139.976
Base-Backbone interact. energy: -0.603
local terms energy: -151.583390
where:
bonds (distance) C4'-P energy: -32.656
bonds (distance) P-C4' energy: -33.074
flat angles C4'-P-C4' energy: -29.952
flat angles P-C4'-P energy: -19.041
tors. eta vs tors. theta energy: -36.861
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -498.244648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.244648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.162932 (E_RNA)
where:
Base-Base interactions energy: -333.254
where: short stacking energy: -148.164
Base-Backbone interact. energy: -0.311
local terms energy: -165.597712
where:
bonds (distance) C4'-P energy: -27.694
bonds (distance) P-C4' energy: -30.270
flat angles C4'-P-C4' energy: -32.339
flat angles P-C4'-P energy: -28.213
tors. eta vs tors. theta energy: -47.081
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: 7, replica: 5
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -473.542536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.542536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.890414 (E_RNA)
where:
Base-Base interactions energy: -312.440
where: short stacking energy: -117.441
Base-Backbone interact. energy: -0.158
local terms energy: -161.292192
where:
bonds (distance) C4'-P energy: -31.002
bonds (distance) P-C4' energy: -36.956
flat angles C4'-P-C4' energy: -33.583
flat angles P-C4'-P energy: -24.696
tors. eta vs tors. theta energy: -35.055
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: 1
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -453.475388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.475388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.139202 (E_RNA)
where:
Base-Base interactions energy: -328.769
where: short stacking energy: -132.798
Base-Backbone interact. energy: -0.832
local terms energy: -124.537572
where:
bonds (distance) C4'-P energy: -19.509
bonds (distance) P-C4' energy: -27.060
flat angles C4'-P-C4' energy: -33.558
flat angles P-C4'-P energy: -10.423
tors. eta vs tors. theta energy: -33.987
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -449.506012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.506012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.936748 (E_RNA)
where:
Base-Base interactions energy: -302.337
where: short stacking energy: -117.379
Base-Backbone interact. energy: -0.084
local terms energy: -147.515748
where:
bonds (distance) C4'-P energy: -24.448
bonds (distance) P-C4' energy: -36.074
flat angles C4'-P-C4' energy: -34.165
flat angles P-C4'-P energy: -16.765
tors. eta vs tors. theta energy: -36.065
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -432.208319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.208319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.012026 (E_RNA)
where:
Base-Base interactions energy: -298.617
where: short stacking energy: -118.520
Base-Backbone interact. energy: -0.609
local terms energy: -133.785290
where:
bonds (distance) C4'-P energy: -27.110
bonds (distance) P-C4' energy: -28.654
flat angles C4'-P-C4' energy: -32.967
flat angles P-C4'-P energy: -9.982
tors. eta vs tors. theta energy: -35.073
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -560.893597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.893597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.520024 (E_RNA)
where:
Base-Base interactions energy: -390.587
where: short stacking energy: -160.846
Base-Backbone interact. energy: -1.291
local terms energy: -169.642398
where:
bonds (distance) C4'-P energy: -26.821
bonds (distance) P-C4' energy: -28.496
flat angles C4'-P-C4' energy: -36.475
flat angles P-C4'-P energy: -21.612
tors. eta vs tors. theta energy: -56.237
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: 2, replica: 10
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -531.815043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.815043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.249461 (E_RNA)
where:
Base-Base interactions energy: -362.809
where: short stacking energy: -160.426
Base-Backbone interact. energy: -0.121
local terms energy: -169.319453
where:
bonds (distance) C4'-P energy: -33.540
bonds (distance) P-C4' energy: -29.449
flat angles C4'-P-C4' energy: -38.721
flat angles P-C4'-P energy: -25.203
tors. eta vs tors. theta energy: -42.406
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -537.214824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.214824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.377652 (E_RNA)
where:
Base-Base interactions energy: -369.106
where: short stacking energy: -157.165
Base-Backbone interact. energy: -0.366
local terms energy: -167.905856
where:
bonds (distance) C4'-P energy: -32.036
bonds (distance) P-C4' energy: -37.115
flat angles C4'-P-C4' energy: -30.294
flat angles P-C4'-P energy: -23.745
tors. eta vs tors. theta energy: -44.716
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: 6
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -518.244273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.244273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.599880 (E_RNA)
where:
Base-Base interactions energy: -354.376
where: short stacking energy: -146.579
Base-Backbone interact. energy: -0.238
local terms energy: -163.985624
where:
bonds (distance) C4'-P energy: -31.546
bonds (distance) P-C4' energy: -34.444
flat angles C4'-P-C4' energy: -32.112
flat angles P-C4'-P energy: -22.088
tors. eta vs tors. theta energy: -43.796
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: 3
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -497.911635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.911635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.986908 (E_RNA)
where:
Base-Base interactions energy: -358.522
where: short stacking energy: -144.984
Base-Backbone interact. energy: 0.653
local terms energy: -141.117987
where:
bonds (distance) C4'-P energy: -28.955
bonds (distance) P-C4' energy: -16.253
flat angles C4'-P-C4' energy: -33.401
flat angles P-C4'-P energy: -22.999
tors. eta vs tors. theta energy: -39.510
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: 6, replica: 2
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -480.363038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.363038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.875596 (E_RNA)
where:
Base-Base interactions energy: -322.861
where: short stacking energy: -131.066
Base-Backbone interact. energy: 0.163
local terms energy: -158.177744
where:
bonds (distance) C4'-P energy: -27.831
bonds (distance) P-C4' energy: -33.980
flat angles C4'-P-C4' energy: -32.497
flat angles P-C4'-P energy: -25.324
tors. eta vs tors. theta energy: -38.546
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -486.174927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.174927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.742925 (E_RNA)
where:
Base-Base interactions energy: -334.592
where: short stacking energy: -140.206
Base-Backbone interact. energy: -0.740
local terms energy: -152.411324
where:
bonds (distance) C4'-P energy: -31.176
bonds (distance) P-C4' energy: -32.612
flat angles C4'-P-C4' energy: -27.368
flat angles P-C4'-P energy: -22.422
tors. eta vs tors. theta energy: -38.834
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -468.095080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.095080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.401075 (E_RNA)
where:
Base-Base interactions energy: -323.415
where: short stacking energy: -131.394
Base-Backbone interact. energy: -0.378
local terms energy: -144.608378
where:
bonds (distance) C4'-P energy: -30.609
bonds (distance) P-C4' energy: -30.416
flat angles C4'-P-C4' energy: -29.096
flat angles P-C4'-P energy: -17.750
tors. eta vs tors. theta energy: -36.737
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: 1
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -445.081381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.081381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.781566 (E_RNA)
where:
Base-Base interactions energy: -297.434
where: short stacking energy: -116.286
Base-Backbone interact. energy: 0.681
local terms energy: -150.029215
where:
bonds (distance) C4'-P energy: -36.471
bonds (distance) P-C4' energy: -26.329
flat angles C4'-P-C4' energy: -31.962
flat angles P-C4'-P energy: -17.613
tors. eta vs tors. theta energy: -37.654
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -439.707042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.707042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.442983 (E_RNA)
where:
Base-Base interactions energy: -307.331
where: short stacking energy: -118.883
Base-Backbone interact. energy: 0.655
local terms energy: -133.766948
where:
bonds (distance) C4'-P energy: -19.405
bonds (distance) P-C4' energy: -31.095
flat angles C4'-P-C4' energy: -29.355
flat angles P-C4'-P energy: -20.547
tors. eta vs tors. theta energy: -33.365
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: 7
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -563.019916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.019916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.475492 (E_RNA)
where:
Base-Base interactions energy: -390.315
where: short stacking energy: -163.781
Base-Backbone interact. energy: -0.260
local terms energy: -172.900789
where:
bonds (distance) C4'-P energy: -35.765
bonds (distance) P-C4' energy: -32.675
flat angles C4'-P-C4' energy: -34.957
flat angles P-C4'-P energy: -20.265
tors. eta vs tors. theta energy: -49.239
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: 10
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -527.994154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.994154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.707885 (E_RNA)
where:
Base-Base interactions energy: -358.781
where: short stacking energy: -154.755
Base-Backbone interact. energy: -0.458
local terms energy: -169.468127
where:
bonds (distance) C4'-P energy: -37.505
bonds (distance) P-C4' energy: -30.191
flat angles C4'-P-C4' energy: -37.825
flat angles P-C4'-P energy: -18.548
tors. eta vs tors. theta energy: -45.399
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: 6
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -526.800651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.800651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.887089 (E_RNA)
where:
Base-Base interactions energy: -366.579
where: short stacking energy: -157.228
Base-Backbone interact. energy: 3.159
local terms energy: -163.467110
where:
bonds (distance) C4'-P energy: -33.031
bonds (distance) P-C4' energy: -22.603
flat angles C4'-P-C4' energy: -34.795
flat angles P-C4'-P energy: -25.431
tors. eta vs tors. theta energy: -47.607
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -514.090405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.090405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.578869 (E_RNA)
where:
Base-Base interactions energy: -344.276
where: short stacking energy: -146.047
Base-Backbone interact. energy: 0.180
local terms energy: -170.482895
where:
bonds (distance) C4'-P energy: -31.478
bonds (distance) P-C4' energy: -31.587
flat angles C4'-P-C4' energy: -36.944
flat angles P-C4'-P energy: -24.507
tors. eta vs tors. theta energy: -45.966
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: 3
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -494.038524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.038524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.007767 (E_RNA)
where:
Base-Base interactions energy: -334.594
where: short stacking energy: -137.577
Base-Backbone interact. energy: -0.882
local terms energy: -159.531661
where:
bonds (distance) C4'-P energy: -23.924
bonds (distance) P-C4' energy: -36.741
flat angles C4'-P-C4' energy: -31.819
flat angles P-C4'-P energy: -22.928
tors. eta vs tors. theta energy: -44.119
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: 6, replica: 2
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -483.294010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.294010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.745169 (E_RNA)
where:
Base-Base interactions energy: -331.214
where: short stacking energy: -134.862
Base-Backbone interact. energy: -0.357
local terms energy: -152.174054
where:
bonds (distance) C4'-P energy: -33.397
bonds (distance) P-C4' energy: -26.002
flat angles C4'-P-C4' energy: -30.832
flat angles P-C4'-P energy: -20.450
tors. eta vs tors. theta energy: -41.493
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: 5
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -484.299353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.299353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.435483 (E_RNA)
where:
Base-Base interactions energy: -328.204
where: short stacking energy: -139.076
Base-Backbone interact. energy: -0.049
local terms energy: -157.181978
where:
bonds (distance) C4'-P energy: -30.634
bonds (distance) P-C4' energy: -32.839
flat angles C4'-P-C4' energy: -35.163
flat angles P-C4'-P energy: -13.803
tors. eta vs tors. theta energy: -44.743
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: 8, replica: 4
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -459.080820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.080820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.111070 (E_RNA)
where:
Base-Base interactions energy: -311.438
where: short stacking energy: -118.720
Base-Backbone interact. energy: 0.247
local terms energy: -148.919342
where:
bonds (distance) C4'-P energy: -33.850
bonds (distance) P-C4' energy: -35.996
flat angles C4'-P-C4' energy: -31.450
flat angles P-C4'-P energy: -19.959
tors. eta vs tors. theta energy: -27.664
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -453.839209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.839209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.832717 (E_RNA)
where:
Base-Base interactions energy: -314.752
where: short stacking energy: -113.920
Base-Backbone interact. energy: 1.615
local terms energy: -141.696075
where:
bonds (distance) C4'-P energy: -31.586
bonds (distance) P-C4' energy: -31.477
flat angles C4'-P-C4' energy: -28.914
flat angles P-C4'-P energy: -17.160
tors. eta vs tors. theta energy: -32.560
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -436.410320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.410320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.391835 (E_RNA)
where:
Base-Base interactions energy: -306.273
where: short stacking energy: -123.205
Base-Backbone interact. energy: -0.290
local terms energy: -130.828591
where:
bonds (distance) C4'-P energy: -15.389
bonds (distance) P-C4' energy: -25.998
flat angles C4'-P-C4' energy: -31.906
flat angles P-C4'-P energy: -24.457
tors. eta vs tors. theta energy: -33.079
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: 1, replica: 7
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -569.614376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.614376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.800157 (E_RNA)
where:
Base-Base interactions energy: -387.840
where: short stacking energy: -162.225
Base-Backbone interact. energy: -1.089
local terms energy: -181.871283
where:
bonds (distance) C4'-P energy: -31.724
bonds (distance) P-C4' energy: -31.264
flat angles C4'-P-C4' energy: -40.976
flat angles P-C4'-P energy: -23.139
tors. eta vs tors. theta energy: -54.769
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: 2, replica: 10
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -553.026620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.026620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.701205 (E_RNA)
where:
Base-Base interactions energy: -377.843
where: short stacking energy: -157.354
Base-Backbone interact. energy: 0.013
local terms energy: -175.871948
where:
bonds (distance) C4'-P energy: -33.481
bonds (distance) P-C4' energy: -33.901
flat angles C4'-P-C4' energy: -32.666
flat angles P-C4'-P energy: -23.434
tors. eta vs tors. theta energy: -52.391
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: 3, replica: 6
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -518.702732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.702732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.079199 (E_RNA)
where:
Base-Base interactions energy: -361.464
where: short stacking energy: -151.188
Base-Backbone interact. energy: -0.210
local terms energy: -157.405220
where:
bonds (distance) C4'-P energy: -24.836
bonds (distance) P-C4' energy: -34.871
flat angles C4'-P-C4' energy: -33.025
flat angles P-C4'-P energy: -19.914
tors. eta vs tors. theta energy: -44.759
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -508.174052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.174052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.082706 (E_RNA)
where:
Base-Base interactions energy: -342.541
where: short stacking energy: -139.888
Base-Backbone interact. energy: -0.693
local terms energy: -165.848113
where:
bonds (distance) C4'-P energy: -33.155
bonds (distance) P-C4' energy: -30.900
flat angles C4'-P-C4' energy: -35.027
flat angles P-C4'-P energy: -25.435
tors. eta vs tors. theta energy: -41.332
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: 5, replica: 8
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -500.236724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.236724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.092433 (E_RNA)
where:
Base-Base interactions energy: -347.912
where: short stacking energy: -135.026
Base-Backbone interact. energy: -0.090
local terms energy: -153.090029
where:
bonds (distance) C4'-P energy: -34.008
bonds (distance) P-C4' energy: -28.022
flat angles C4'-P-C4' energy: -30.394
flat angles P-C4'-P energy: -22.409
tors. eta vs tors. theta energy: -38.257
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: 6, replica: 5
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -494.633134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.633134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.026264 (E_RNA)
where:
Base-Base interactions energy: -340.119
where: short stacking energy: -135.276
Base-Backbone interact. energy: -0.830
local terms energy: -154.077319
where:
bonds (distance) C4'-P energy: -31.820
bonds (distance) P-C4' energy: -28.272
flat angles C4'-P-C4' energy: -31.797
flat angles P-C4'-P energy: -23.038
tors. eta vs tors. theta energy: -39.150
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: 2
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -476.644375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.644375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.426489 (E_RNA)
where:
Base-Base interactions energy: -325.101
where: short stacking energy: -146.005
Base-Backbone interact. energy: 0.236
local terms energy: -152.561232
where:
bonds (distance) C4'-P energy: -33.721
bonds (distance) P-C4' energy: -30.815
flat angles C4'-P-C4' energy: -29.232
flat angles P-C4'-P energy: -18.970
tors. eta vs tors. theta energy: -39.823
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -458.697871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.697871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.689998 (E_RNA)
where:
Base-Base interactions energy: -316.811
where: short stacking energy: -128.762
Base-Backbone interact. energy: -0.655
local terms energy: -142.223388
where:
bonds (distance) C4'-P energy: -36.049
bonds (distance) P-C4' energy: -25.005
flat angles C4'-P-C4' energy: -25.427
flat angles P-C4'-P energy: -16.778
tors. eta vs tors. theta energy: -38.964
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: 9, replica: 4
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -451.615762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.615762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.162648 (E_RNA)
where:
Base-Base interactions energy: -303.423
where: short stacking energy: -120.959
Base-Backbone interact. energy: -0.476
local terms energy: -148.263595
where:
bonds (distance) C4'-P energy: -24.658
bonds (distance) P-C4' energy: -29.526
flat angles C4'-P-C4' energy: -28.660
flat angles P-C4'-P energy: -25.771
tors. eta vs tors. theta energy: -39.648
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: 10, replica: 1
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -447.403858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.403858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.463257 (E_RNA)
where:
Base-Base interactions energy: -310.938
where: short stacking energy: -120.342
Base-Backbone interact. energy: -0.281
local terms energy: -137.243574
where:
bonds (distance) C4'-P energy: -26.363
bonds (distance) P-C4' energy: -23.836
flat angles C4'-P-C4' energy: -33.791
flat angles P-C4'-P energy: -14.402
tors. eta vs tors. theta energy: -38.852
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: 1, replica: 10
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -550.604633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.604633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.947841 (E_RNA)
where:
Base-Base interactions energy: -379.031
where: short stacking energy: -159.835
Base-Backbone interact. energy: 1.701
local terms energy: -173.617798
where:
bonds (distance) C4'-P energy: -33.104
bonds (distance) P-C4' energy: -28.881
flat angles C4'-P-C4' energy: -41.443
flat angles P-C4'-P energy: -22.241
tors. eta vs tors. theta energy: -47.949
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: 7
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -565.181936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.181936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.696712 (E_RNA)
where:
Base-Base interactions energy: -385.363
where: short stacking energy: -163.463
Base-Backbone interact. energy: -0.107
local terms energy: -181.227299
where:
bonds (distance) C4'-P energy: -35.900
bonds (distance) P-C4' energy: -31.735
flat angles C4'-P-C4' energy: -38.096
flat angles P-C4'-P energy: -23.152
tors. eta vs tors. theta energy: -52.345
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -517.459048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.459048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.872504 (E_RNA)
where:
Base-Base interactions energy: -348.349
where: short stacking energy: -149.621
Base-Backbone interact. energy: -0.114
local terms energy: -169.409466
where:
bonds (distance) C4'-P energy: -30.753
bonds (distance) P-C4' energy: -36.057
flat angles C4'-P-C4' energy: -36.230
flat angles P-C4'-P energy: -22.681
tors. eta vs tors. theta energy: -43.689
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: 4, replica: 6
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -503.527569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.527569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.103386 (E_RNA)
where:
Base-Base interactions energy: -334.610
where: short stacking energy: -140.154
Base-Backbone interact. energy: 0.008
local terms energy: -169.501700
where:
bonds (distance) C4'-P energy: -29.130
bonds (distance) P-C4' energy: -31.845
flat angles C4'-P-C4' energy: -38.060
flat angles P-C4'-P energy: -24.823
tors. eta vs tors. theta energy: -45.643
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -507.577970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.577970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.079401 (E_RNA)
where:
Base-Base interactions energy: -340.814
where: short stacking energy: -142.933
Base-Backbone interact. energy: -1.070
local terms energy: -166.195591
where:
bonds (distance) C4'-P energy: -25.074
bonds (distance) P-C4' energy: -34.824
flat angles C4'-P-C4' energy: -33.433
flat angles P-C4'-P energy: -24.069
tors. eta vs tors. theta energy: -48.796
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -476.125009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.125009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.243973 (E_RNA)
where:
Base-Base interactions energy: -334.708
where: short stacking energy: -125.838
Base-Backbone interact. energy: -0.236
local terms energy: -141.300344
where:
bonds (distance) C4'-P energy: -31.501
bonds (distance) P-C4' energy: -26.138
flat angles C4'-P-C4' energy: -37.064
flat angles P-C4'-P energy: -15.038
tors. eta vs tors. theta energy: -31.559
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -479.383233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.383233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.188397 (E_RNA)
where:
Base-Base interactions energy: -333.387
where: short stacking energy: -131.752
Base-Backbone interact. energy: -0.683
local terms energy: -146.117772
where:
bonds (distance) C4'-P energy: -32.669
bonds (distance) P-C4' energy: -28.467
flat angles C4'-P-C4' energy: -33.605
flat angles P-C4'-P energy: -13.174
tors. eta vs tors. theta energy: -38.203
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -458.034102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.034102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.240889 (E_RNA)
where:
Base-Base interactions energy: -319.915
where: short stacking energy: -131.102
Base-Backbone interact. energy: -0.183
local terms energy: -139.143245
where:
bonds (distance) C4'-P energy: -30.476
bonds (distance) P-C4' energy: -29.543
flat angles C4'-P-C4' energy: -26.876
flat angles P-C4'-P energy: -15.205
tors. eta vs tors. theta energy: -37.043
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -475.410281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.410281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.053567 (E_RNA)
where:
Base-Base interactions energy: -327.750
where: short stacking energy: -128.742
Base-Backbone interact. energy: -0.255
local terms energy: -148.048585
where:
bonds (distance) C4'-P energy: -29.053
bonds (distance) P-C4' energy: -28.777
flat angles C4'-P-C4' energy: -30.324
flat angles P-C4'-P energy: -22.598
tors. eta vs tors. theta energy: -37.296
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -444.154474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.154474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.804128 (E_RNA)
where:
Base-Base interactions energy: -312.834
where: short stacking energy: -122.400
Base-Backbone interact. energy: -0.349
local terms energy: -131.620592
where:
bonds (distance) C4'-P energy: -21.949
bonds (distance) P-C4' energy: -26.705
flat angles C4'-P-C4' energy: -30.006
flat angles P-C4'-P energy: -16.585
tors. eta vs tors. theta energy: -36.376
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -556.687948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.687948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.298622 (E_RNA)
where:
Base-Base interactions energy: -387.455
where: short stacking energy: -166.388
Base-Backbone interact. energy: -0.098
local terms energy: -169.744814
where:
bonds (distance) C4'-P energy: -27.596
bonds (distance) P-C4' energy: -37.987
flat angles C4'-P-C4' energy: -34.089
flat angles P-C4'-P energy: -20.331
tors. eta vs tors. theta energy: -49.742
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: 7
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -557.383057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.383057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.990271 (E_RNA)
where:
Base-Base interactions energy: -386.335
where: short stacking energy: -159.397
Base-Backbone interact. energy: 0.546
local terms energy: -172.201897
where:
bonds (distance) C4'-P energy: -27.611
bonds (distance) P-C4' energy: -32.413
flat angles C4'-P-C4' energy: -37.611
flat angles P-C4'-P energy: -22.638
tors. eta vs tors. theta energy: -51.928
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -526.138066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.138066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.385871 (E_RNA)
where:
Base-Base interactions energy: -354.846
where: short stacking energy: -152.411
Base-Backbone interact. energy: -0.062
local terms energy: -171.477840
where:
bonds (distance) C4'-P energy: -32.082
bonds (distance) P-C4' energy: -32.979
flat angles C4'-P-C4' energy: -33.895
flat angles P-C4'-P energy: -23.625
tors. eta vs tors. theta energy: -48.897
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: 5
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -528.894360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.894360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.715696 (E_RNA)
where:
Base-Base interactions energy: -367.410
where: short stacking energy: -145.744
Base-Backbone interact. energy: -0.944
local terms energy: -161.361471
where:
bonds (distance) C4'-P energy: -28.933
bonds (distance) P-C4' energy: -29.555
flat angles C4'-P-C4' energy: -38.813
flat angles P-C4'-P energy: -20.331
tors. eta vs tors. theta energy: -43.730
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: 6
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -494.105567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.105567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.132746 (E_RNA)
where:
Base-Base interactions energy: -348.171
where: short stacking energy: -146.921
Base-Backbone interact. energy: 0.084
local terms energy: -147.046200
where:
bonds (distance) C4'-P energy: -22.058
bonds (distance) P-C4' energy: -31.486
flat angles C4'-P-C4' energy: -32.576
flat angles P-C4'-P energy: -21.820
tors. eta vs tors. theta energy: -39.107
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: 9
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -490.253802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.253802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.719633 (E_RNA)
where:
Base-Base interactions energy: -332.660
where: short stacking energy: -130.476
Base-Backbone interact. energy: -0.129
local terms energy: -157.930553
where:
bonds (distance) C4'-P energy: -33.826
bonds (distance) P-C4' energy: -29.204
flat angles C4'-P-C4' energy: -34.067
flat angles P-C4'-P energy: -17.620
tors. eta vs tors. theta energy: -43.214
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: 8
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -465.944616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.944616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.473094 (E_RNA)
where:
Base-Base interactions energy: -320.766
where: short stacking energy: -137.527
Base-Backbone interact. energy: -0.024
local terms energy: -145.682784
where:
bonds (distance) C4'-P energy: -24.004
bonds (distance) P-C4' energy: -32.080
flat angles C4'-P-C4' energy: -38.556
flat angles P-C4'-P energy: -15.420
tors. eta vs tors. theta energy: -35.623
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -471.848595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.848595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.396948 (E_RNA)
where:
Base-Base interactions energy: -326.142
where: short stacking energy: -128.938
Base-Backbone interact. energy: -0.192
local terms energy: -147.062942
where:
bonds (distance) C4'-P energy: -29.686
bonds (distance) P-C4' energy: -25.367
flat angles C4'-P-C4' energy: -32.131
flat angles P-C4'-P energy: -21.120
tors. eta vs tors. theta energy: -38.760
Dist. restrs. and SS energy: 1.548 (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: 2
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -449.722536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.722536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.981845 (E_RNA)
where:
Base-Base interactions energy: -314.584
where: short stacking energy: -119.752
Base-Backbone interact. energy: -0.085
local terms energy: -135.313124
where:
bonds (distance) C4'-P energy: -28.381
bonds (distance) P-C4' energy: -23.270
flat angles C4'-P-C4' energy: -29.173
flat angles P-C4'-P energy: -24.933
tors. eta vs tors. theta energy: -29.557
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: 1
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -464.446779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.446779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.412012 (E_RNA)
where:
Base-Base interactions energy: -307.728
where: short stacking energy: -129.739
Base-Backbone interact. energy: 1.123
local terms energy: -158.806247
where:
bonds (distance) C4'-P energy: -26.682
bonds (distance) P-C4' energy: -28.257
flat angles C4'-P-C4' energy: -39.927
flat angles P-C4'-P energy: -22.375
tors. eta vs tors. theta energy: -41.565
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: 1, replica: 10
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -566.166669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.166669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.915534 (E_RNA)
where:
Base-Base interactions energy: -385.716
where: short stacking energy: -163.803
Base-Backbone interact. energy: -0.103
local terms energy: -181.095701
where:
bonds (distance) C4'-P energy: -31.059
bonds (distance) P-C4' energy: -33.896
flat angles C4'-P-C4' energy: -40.084
flat angles P-C4'-P energy: -24.999
tors. eta vs tors. theta energy: -51.059
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -541.283975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.283975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.807946 (E_RNA)
where:
Base-Base interactions energy: -377.575
where: short stacking energy: -161.189
Base-Backbone interact. energy: -0.531
local terms energy: -163.701675
where:
bonds (distance) C4'-P energy: -30.584
bonds (distance) P-C4' energy: -33.440
flat angles C4'-P-C4' energy: -33.091
flat angles P-C4'-P energy: -24.661
tors. eta vs tors. theta energy: -41.925
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -541.258179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.258179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.249538 (E_RNA)
where:
Base-Base interactions energy: -380.137
where: short stacking energy: -157.935
Base-Backbone interact. energy: -0.850
local terms energy: -161.263043
where:
bonds (distance) C4'-P energy: -30.285
bonds (distance) P-C4' energy: -31.822
flat angles C4'-P-C4' energy: -33.229
flat angles P-C4'-P energy: -21.252
tors. eta vs tors. theta energy: -44.676
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -517.320682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.320682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.618807 (E_RNA)
where:
Base-Base interactions energy: -341.376
where: short stacking energy: -140.084
Base-Backbone interact. energy: -0.262
local terms energy: -175.981369
where:
bonds (distance) C4'-P energy: -34.886
bonds (distance) P-C4' energy: -33.583
flat angles C4'-P-C4' energy: -35.598
flat angles P-C4'-P energy: -22.792
tors. eta vs tors. theta energy: -49.122
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: 5, replica: 9
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -490.264100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.264100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.629474 (E_RNA)
where:
Base-Base interactions energy: -349.403
where: short stacking energy: -135.918
Base-Backbone interact. energy: 1.009
local terms energy: -142.235026
where:
bonds (distance) C4'-P energy: -23.500
bonds (distance) P-C4' energy: -32.479
flat angles C4'-P-C4' energy: -26.499
flat angles P-C4'-P energy: -22.004
tors. eta vs tors. theta energy: -37.753
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -481.974940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.974940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.847539 (E_RNA)
where:
Base-Base interactions energy: -332.053
where: short stacking energy: -135.037
Base-Backbone interact. energy: -0.092
local terms energy: -150.702865
where:
bonds (distance) C4'-P energy: -30.523
bonds (distance) P-C4' energy: -29.761
flat angles C4'-P-C4' energy: -31.578
flat angles P-C4'-P energy: -17.850
tors. eta vs tors. theta energy: -40.991
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: 4
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -487.017685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.017685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.517882 (E_RNA)
where:
Base-Base interactions energy: -331.279
where: short stacking energy: -134.636
Base-Backbone interact. energy: -0.112
local terms energy: -156.126579
where:
bonds (distance) C4'-P energy: -29.826
bonds (distance) P-C4' energy: -35.502
flat angles C4'-P-C4' energy: -33.717
flat angles P-C4'-P energy: -20.563
tors. eta vs tors. theta energy: -36.520
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -452.378553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.378553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.445981 (E_RNA)
where:
Base-Base interactions energy: -306.999
where: short stacking energy: -109.358
Base-Backbone interact. energy: -0.214
local terms energy: -145.232629
where:
bonds (distance) C4'-P energy: -21.632
bonds (distance) P-C4' energy: -25.009
flat angles C4'-P-C4' energy: -37.212
flat angles P-C4'-P energy: -25.465
tors. eta vs tors. theta energy: -35.914
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: 9, replica: 2
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -449.523703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.523703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.730200 (E_RNA)
where:
Base-Base interactions energy: -304.400
where: short stacking energy: -115.871
Base-Backbone interact. energy: -0.665
local terms energy: -145.664996
where:
bonds (distance) C4'-P energy: -22.122
bonds (distance) P-C4' energy: -33.731
flat angles C4'-P-C4' energy: -29.989
flat angles P-C4'-P energy: -20.829
tors. eta vs tors. theta energy: -38.993
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -415.487555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.487555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.105603 (E_RNA)
where:
Base-Base interactions energy: -290.785
where: short stacking energy: -109.768
Base-Backbone interact. energy: -0.774
local terms energy: -124.546490
where:
bonds (distance) C4'-P energy: -27.460
bonds (distance) P-C4' energy: -23.010
flat angles C4'-P-C4' energy: -36.114
flat angles P-C4'-P energy: -17.309
tors. eta vs tors. theta energy: -20.653
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: 10
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -558.921335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.921335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.509672 (E_RNA)
where:
Base-Base interactions energy: -381.607
where: short stacking energy: -158.639
Base-Backbone interact. energy: -1.004
local terms energy: -176.899074
where:
bonds (distance) C4'-P energy: -31.453
bonds (distance) P-C4' energy: -37.046
flat angles C4'-P-C4' energy: -28.590
flat angles P-C4'-P energy: -26.148
tors. eta vs tors. theta energy: -53.662
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -559.958179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.958179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.271054 (E_RNA)
where:
Base-Base interactions energy: -380.596
where: short stacking energy: -153.702
Base-Backbone interact. energy: -0.579
local terms energy: -180.095682
where:
bonds (distance) C4'-P energy: -33.618
bonds (distance) P-C4' energy: -33.543
flat angles C4'-P-C4' energy: -39.467
flat angles P-C4'-P energy: -26.359
tors. eta vs tors. theta energy: -47.108
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: 3, replica: 7
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -540.434743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.434743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.186159 (E_RNA)
where:
Base-Base interactions energy: -360.275
where: short stacking energy: -155.387
Base-Backbone interact. energy: 0.697
local terms energy: -181.608828
where:
bonds (distance) C4'-P energy: -34.218
bonds (distance) P-C4' energy: -38.851
flat angles C4'-P-C4' energy: -35.960
flat angles P-C4'-P energy: -26.548
tors. eta vs tors. theta energy: -46.032
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: 4, replica: 9
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -503.694367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.694367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.917547 (E_RNA)
where:
Base-Base interactions energy: -343.070
where: short stacking energy: -144.723
Base-Backbone interact. energy: -0.716
local terms energy: -160.131795
where:
bonds (distance) C4'-P energy: -30.189
bonds (distance) P-C4' energy: -33.897
flat angles C4'-P-C4' energy: -35.343
flat angles P-C4'-P energy: -18.811
tors. eta vs tors. theta energy: -41.891
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: 203
Temperature: 1.100000
Total energy: -525.564376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.564376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.003541 (E_RNA)
where:
Base-Base interactions energy: -358.997
where: short stacking energy: -146.210
Base-Backbone interact. energy: -0.271
local terms energy: -166.735328
where:
bonds (distance) C4'-P energy: -37.907
bonds (distance) P-C4' energy: -32.637
flat angles C4'-P-C4' energy: -26.477
flat angles P-C4'-P energy: -22.379
tors. eta vs tors. theta energy: -47.335
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -502.271591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.271591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.009954 (E_RNA)
where:
Base-Base interactions energy: -339.143
where: short stacking energy: -132.945
Base-Backbone interact. energy: -0.119
local terms energy: -163.747943
where:
bonds (distance) C4'-P energy: -28.634
bonds (distance) P-C4' energy: -35.910
flat angles C4'-P-C4' energy: -33.903
flat angles P-C4'-P energy: -23.860
tors. eta vs tors. theta energy: -41.442
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -468.306772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.306772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.479206 (E_RNA)
where:
Base-Base interactions energy: -334.633
where: short stacking energy: -129.605
Base-Backbone interact. energy: -0.223
local terms energy: -133.622969
where:
bonds (distance) C4'-P energy: -30.480
bonds (distance) P-C4' energy: -25.300
flat angles C4'-P-C4' energy: -28.509
flat angles P-C4'-P energy: -15.517
tors. eta vs tors. theta energy: -33.817
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -441.519298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.519298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.669385 (E_RNA)
where:
Base-Base interactions energy: -296.919
where: short stacking energy: -115.426
Base-Backbone interact. energy: -0.171
local terms energy: -145.579783
where:
bonds (distance) C4'-P energy: -29.610
bonds (distance) P-C4' energy: -31.550
flat angles C4'-P-C4' energy: -28.245
flat angles P-C4'-P energy: -19.173
tors. eta vs tors. theta energy: -37.002
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -449.549165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.549165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.516854 (E_RNA)
where:
Base-Base interactions energy: -305.961
where: short stacking energy: -120.336
Base-Backbone interact. energy: -0.641
local terms energy: -143.915235
where:
bonds (distance) C4'-P energy: -31.014
bonds (distance) P-C4' energy: -23.841
flat angles C4'-P-C4' energy: -26.821
flat angles P-C4'-P energy: -21.726
tors. eta vs tors. theta energy: -40.513
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -438.543950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.543950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.042805 (E_RNA)
where:
Base-Base interactions energy: -307.280
where: short stacking energy: -123.179
Base-Backbone interact. energy: -0.359
local terms energy: -131.403976
where:
bonds (distance) C4'-P energy: -31.324
bonds (distance) P-C4' energy: -25.730
flat angles C4'-P-C4' energy: -26.956
flat angles P-C4'-P energy: -15.857
tors. eta vs tors. theta energy: -31.536
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -573.157507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.157507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.137350 (E_RNA)
where:
Base-Base interactions energy: -393.616
where: short stacking energy: -172.910
Base-Backbone interact. energy: -1.258
local terms energy: -180.263501
where:
bonds (distance) C4'-P energy: -29.413
bonds (distance) P-C4' energy: -35.704
flat angles C4'-P-C4' energy: -35.434
flat angles P-C4'-P energy: -24.945
tors. eta vs tors. theta energy: -54.768
Dist. restrs. and SS energy: 1.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -554.550359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.550359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.861139 (E_RNA)
where:
Base-Base interactions energy: -367.610
where: short stacking energy: -154.959
Base-Backbone interact. energy: -1.166
local terms energy: -186.085351
where:
bonds (distance) C4'-P energy: -37.867
bonds (distance) P-C4' energy: -31.745
flat angles C4'-P-C4' energy: -35.676
flat angles P-C4'-P energy: -29.300
tors. eta vs tors. theta energy: -51.498
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: 7
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -553.879925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.879925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.657076 (E_RNA)
where:
Base-Base interactions energy: -374.457
where: short stacking energy: -157.683
Base-Backbone interact. energy: -0.289
local terms energy: -179.910699
where:
bonds (distance) C4'-P energy: -32.798
bonds (distance) P-C4' energy: -35.656
flat angles C4'-P-C4' energy: -36.114
flat angles P-C4'-P energy: -23.020
tors. eta vs tors. theta energy: -52.323
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: 9
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -528.957331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.957331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.821737 (E_RNA)
where:
Base-Base interactions energy: -355.072
where: short stacking energy: -152.269
Base-Backbone interact. energy: -0.137
local terms energy: -174.612225
where:
bonds (distance) C4'-P energy: -30.236
bonds (distance) P-C4' energy: -36.265
flat angles C4'-P-C4' energy: -35.842
flat angles P-C4'-P energy: -29.438
tors. eta vs tors. theta energy: -42.831
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -503.899895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.899895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.420540 (E_RNA)
where:
Base-Base interactions energy: -338.883
where: short stacking energy: -136.205
Base-Backbone interact. energy: -0.303
local terms energy: -165.233681
where:
bonds (distance) C4'-P energy: -41.500
bonds (distance) P-C4' energy: -34.161
flat angles C4'-P-C4' energy: -30.553
flat angles P-C4'-P energy: -21.954
tors. eta vs tors. theta energy: -37.065
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: 3
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -486.299051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.299051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.266494 (E_RNA)
where:
Base-Base interactions energy: -319.155
where: short stacking energy: -126.869
Base-Backbone interact. energy: -0.274
local terms energy: -167.837780
where:
bonds (distance) C4'-P energy: -34.264
bonds (distance) P-C4' energy: -36.632
flat angles C4'-P-C4' energy: -33.706
flat angles P-C4'-P energy: -20.933
tors. eta vs tors. theta energy: -42.302
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: 7, replica: 2
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -467.938623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.938623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.085934 (E_RNA)
where:
Base-Base interactions energy: -319.455
where: short stacking energy: -129.268
Base-Backbone interact. energy: -0.180
local terms energy: -148.450190
where:
bonds (distance) C4'-P energy: -25.326
bonds (distance) P-C4' energy: -32.065
flat angles C4'-P-C4' energy: -33.229
flat angles P-C4'-P energy: -23.550
tors. eta vs tors. theta energy: -34.281
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: 8, replica: 6
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -458.844873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.844873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.492077 (E_RNA)
where:
Base-Base interactions energy: -319.960
where: short stacking energy: -122.936
Base-Backbone interact. energy: -1.757
local terms energy: -137.775473
where:
bonds (distance) C4'-P energy: -28.850
bonds (distance) P-C4' energy: -22.228
flat angles C4'-P-C4' energy: -30.954
flat angles P-C4'-P energy: -22.180
tors. eta vs tors. theta energy: -33.564
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: 1
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -445.766964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.766964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.062675 (E_RNA)
where:
Base-Base interactions energy: -308.346
where: short stacking energy: -117.989
Base-Backbone interact. energy: -0.350
local terms energy: -137.367580
where:
bonds (distance) C4'-P energy: -32.233
bonds (distance) P-C4' energy: -21.882
flat angles C4'-P-C4' energy: -31.508
flat angles P-C4'-P energy: -17.064
tors. eta vs tors. theta energy: -34.681
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -452.697959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.697959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.186604 (E_RNA)
where:
Base-Base interactions energy: -315.357
where: short stacking energy: -119.412
Base-Backbone interact. energy: 3.135
local terms energy: -140.964781
where:
bonds (distance) C4'-P energy: -32.388
bonds (distance) P-C4' energy: -24.797
flat angles C4'-P-C4' energy: -34.323
flat angles P-C4'-P energy: -11.244
tors. eta vs tors. theta energy: -38.213
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: 5
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -563.561222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.561222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.800206 (E_RNA)
where:
Base-Base interactions energy: -391.131
where: short stacking energy: -164.932
Base-Backbone interact. energy: -2.056
local terms energy: -171.613784
where:
bonds (distance) C4'-P energy: -32.077
bonds (distance) P-C4' energy: -29.426
flat angles C4'-P-C4' energy: -38.793
flat angles P-C4'-P energy: -20.698
tors. eta vs tors. theta energy: -50.620
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: 2, replica: 10
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -546.709796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.709796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.328338 (E_RNA)
where:
Base-Base interactions energy: -367.230
where: short stacking energy: -150.501
Base-Backbone interact. energy: -1.589
local terms energy: -178.509912
where:
bonds (distance) C4'-P energy: -38.643
bonds (distance) P-C4' energy: -30.329
flat angles C4'-P-C4' energy: -37.858
flat angles P-C4'-P energy: -27.114
tors. eta vs tors. theta energy: -44.565
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -553.192880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.192880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.648096 (E_RNA)
where:
Base-Base interactions energy: -388.404
where: short stacking energy: -162.806
Base-Backbone interact. energy: -0.431
local terms energy: -164.812672
where:
bonds (distance) C4'-P energy: -31.859
bonds (distance) P-C4' energy: -27.221
flat angles C4'-P-C4' energy: -34.134
flat angles P-C4'-P energy: -19.908
tors. eta vs tors. theta energy: -51.691
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -520.899928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.899928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.420419 (E_RNA)
where:
Base-Base interactions energy: -353.912
where: short stacking energy: -163.709
Base-Backbone interact. energy: -0.451
local terms energy: -167.057169
where:
bonds (distance) C4'-P energy: -31.094
bonds (distance) P-C4' energy: -30.912
flat angles C4'-P-C4' energy: -34.663
flat angles P-C4'-P energy: -23.907
tors. eta vs tors. theta energy: -46.482
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: 5, replica: 4
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -487.901780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.901780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.555386 (E_RNA)
where:
Base-Base interactions energy: -334.636
where: short stacking energy: -149.154
Base-Backbone interact. energy: -0.251
local terms energy: -154.667658
where:
bonds (distance) C4'-P energy: -27.419
bonds (distance) P-C4' energy: -25.866
flat angles C4'-P-C4' energy: -29.775
flat angles P-C4'-P energy: -26.704
tors. eta vs tors. theta energy: -44.904
Dist. restrs. and SS energy: 1.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -475.658804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.658804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.402482 (E_RNA)
where:
Base-Base interactions energy: -324.576
where: short stacking energy: -122.749
Base-Backbone interact. energy: 2.305
local terms energy: -154.130574
where:
bonds (distance) C4'-P energy: -31.369
bonds (distance) P-C4' energy: -26.399
flat angles C4'-P-C4' energy: -38.349
flat angles P-C4'-P energy: -19.608
tors. eta vs tors. theta energy: -38.405
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: 7, replica: 2
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -454.717135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.717135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.725621 (E_RNA)
where:
Base-Base interactions energy: -304.137
where: short stacking energy: -127.321
Base-Backbone interact. energy: -0.532
local terms energy: -151.056741
where:
bonds (distance) C4'-P energy: -26.561
bonds (distance) P-C4' energy: -25.679
flat angles C4'-P-C4' energy: -35.183
flat angles P-C4'-P energy: -28.751
tors. eta vs tors. theta energy: -34.883
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -452.753081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.753081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.436744 (E_RNA)
where:
Base-Base interactions energy: -322.631
where: short stacking energy: -128.347
Base-Backbone interact. energy: -0.648
local terms energy: -130.157955
where:
bonds (distance) C4'-P energy: -18.161
bonds (distance) P-C4' energy: -28.869
flat angles C4'-P-C4' energy: -24.230
flat angles P-C4'-P energy: -20.308
tors. eta vs tors. theta energy: -38.591
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -455.539491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.539491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.221070 (E_RNA)
where:
Base-Base interactions energy: -311.185
where: short stacking energy: -125.680
Base-Backbone interact. energy: -0.668
local terms energy: -144.367610
where:
bonds (distance) C4'-P energy: -26.403
bonds (distance) P-C4' energy: -26.721
flat angles C4'-P-C4' energy: -31.664
flat angles P-C4'-P energy: -15.526
tors. eta vs tors. theta energy: -44.055
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -435.398871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.398871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.962968 (E_RNA)
where:
Base-Base interactions energy: -320.553
where: short stacking energy: -130.052
Base-Backbone interact. energy: -0.532
local terms energy: -115.877935
where:
bonds (distance) C4'-P energy: -19.552
bonds (distance) P-C4' energy: -18.856
flat angles C4'-P-C4' energy: -26.200
flat angles P-C4'-P energy: -15.809
tors. eta vs tors. theta energy: -35.462
Dist. restrs. and SS energy: 1.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -562.842482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.842482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.216681 (E_RNA)
where:
Base-Base interactions energy: -379.065
where: short stacking energy: -161.511
Base-Backbone interact. energy: -0.670
local terms energy: -184.480837
where:
bonds (distance) C4'-P energy: -33.975
bonds (distance) P-C4' energy: -38.470
flat angles C4'-P-C4' energy: -35.774
flat angles P-C4'-P energy: -26.301
tors. eta vs tors. theta energy: -49.960
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: 2, replica: 10
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -549.878982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.878982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.312109 (E_RNA)
where:
Base-Base interactions energy: -378.023
where: short stacking energy: -165.152
Base-Backbone interact. energy: -1.088
local terms energy: -171.200429
where:
bonds (distance) C4'-P energy: -37.247
bonds (distance) P-C4' energy: -30.584
flat angles C4'-P-C4' energy: -32.880
flat angles P-C4'-P energy: -22.747
tors. eta vs tors. theta energy: -47.742
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -550.330292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.330292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.896595 (E_RNA)
where:
Base-Base interactions energy: -376.859
where: short stacking energy: -159.420
Base-Backbone interact. energy: -0.388
local terms energy: -173.649709
where:
bonds (distance) C4'-P energy: -34.319
bonds (distance) P-C4' energy: -31.601
flat angles C4'-P-C4' energy: -36.080
flat angles P-C4'-P energy: -17.832
tors. eta vs tors. theta energy: -53.818
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: 9
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -516.835826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.835826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.436200 (E_RNA)
where:
Base-Base interactions energy: -368.636
where: short stacking energy: -148.884
Base-Backbone interact. energy: -0.449
local terms energy: -148.350993
where:
bonds (distance) C4'-P energy: -31.893
bonds (distance) P-C4' energy: -32.095
flat angles C4'-P-C4' energy: -26.667
flat angles P-C4'-P energy: -15.976
tors. eta vs tors. theta energy: -41.720
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: 3
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -489.434570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.434570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.775264 (E_RNA)
where:
Base-Base interactions energy: -338.683
where: short stacking energy: -140.061
Base-Backbone interact. energy: -0.181
local terms energy: -150.910885
where:
bonds (distance) C4'-P energy: -23.155
bonds (distance) P-C4' energy: -32.781
flat angles C4'-P-C4' energy: -31.863
flat angles P-C4'-P energy: -19.621
tors. eta vs tors. theta energy: -43.492
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: 4
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -491.251401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.251401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.007210 (E_RNA)
where:
Base-Base interactions energy: -334.681
where: short stacking energy: -141.676
Base-Backbone interact. energy: -0.427
local terms energy: -156.899677
where:
bonds (distance) C4'-P energy: -28.944
bonds (distance) P-C4' energy: -26.290
flat angles C4'-P-C4' energy: -32.938
flat angles P-C4'-P energy: -21.237
tors. eta vs tors. theta energy: -47.491
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -470.968249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.968249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.152280 (E_RNA)
where:
Base-Base interactions energy: -318.557
where: short stacking energy: -128.767
Base-Backbone interact. energy: 0.265
local terms energy: -153.860342
where:
bonds (distance) C4'-P energy: -29.810
bonds (distance) P-C4' energy: -36.576
flat angles C4'-P-C4' energy: -28.022
flat angles P-C4'-P energy: -20.054
tors. eta vs tors. theta energy: -39.398
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: 8, replica: 6
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -454.080160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.080160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.794237 (E_RNA)
where:
Base-Base interactions energy: -305.299
where: short stacking energy: -124.180
Base-Backbone interact. energy: -0.342
local terms energy: -149.153543
where:
bonds (distance) C4'-P energy: -33.213
bonds (distance) P-C4' energy: -31.562
flat angles C4'-P-C4' energy: -28.413
flat angles P-C4'-P energy: -23.738
tors. eta vs tors. theta energy: -32.228
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -452.940426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.940426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.545340 (E_RNA)
where:
Base-Base interactions energy: -315.528
where: short stacking energy: -131.343
Base-Backbone interact. energy: -0.120
local terms energy: -137.897771
where:
bonds (distance) C4'-P energy: -23.303
bonds (distance) P-C4' energy: -25.677
flat angles C4'-P-C4' energy: -32.933
flat angles P-C4'-P energy: -19.559
tors. eta vs tors. theta energy: -36.426
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: 8
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -437.960776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.960776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.485815 (E_RNA)
where:
Base-Base interactions energy: -308.563
where: short stacking energy: -127.747
Base-Backbone interact. energy: 0.205
local terms energy: -130.128024
where:
bonds (distance) C4'-P energy: -25.115
bonds (distance) P-C4' energy: -24.909
flat angles C4'-P-C4' energy: -33.036
flat angles P-C4'-P energy: -12.598
tors. eta vs tors. theta energy: -34.470
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: 5
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -559.782413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.782413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.135138 (E_RNA)
where:
Base-Base interactions energy: -379.373
where: short stacking energy: -155.098
Base-Backbone interact. energy: -1.287
local terms energy: -180.475064
where:
bonds (distance) C4'-P energy: -35.054
bonds (distance) P-C4' energy: -32.873
flat angles C4'-P-C4' energy: -36.677
flat angles P-C4'-P energy: -27.422
tors. eta vs tors. theta energy: -48.450
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: 2, replica: 7
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -562.595761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.595761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.250209 (E_RNA)
where:
Base-Base interactions energy: -385.823
where: short stacking energy: -165.486
Base-Backbone interact. energy: -0.448
local terms energy: -176.978667
where:
bonds (distance) C4'-P energy: -28.445
bonds (distance) P-C4' energy: -38.546
flat angles C4'-P-C4' energy: -37.830
flat angles P-C4'-P energy: -18.763
tors. eta vs tors. theta energy: -53.394
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: 3, replica: 10
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -535.700035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.700035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.955492 (E_RNA)
where:
Base-Base interactions energy: -362.269
where: short stacking energy: -152.832
Base-Backbone interact. energy: -0.381
local terms energy: -173.305637
where:
bonds (distance) C4'-P energy: -30.277
bonds (distance) P-C4' energy: -26.541
flat angles C4'-P-C4' energy: -35.925
flat angles P-C4'-P energy: -27.877
tors. eta vs tors. theta energy: -52.685
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -510.627544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.627544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.915737 (E_RNA)
where:
Base-Base interactions energy: -346.557
where: short stacking energy: -144.604
Base-Backbone interact. energy: -0.239
local terms energy: -164.119550
where:
bonds (distance) C4'-P energy: -30.054
bonds (distance) P-C4' energy: -31.218
flat angles C4'-P-C4' energy: -36.303
flat angles P-C4'-P energy: -21.365
tors. eta vs tors. theta energy: -45.180
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: 5, replica: 3
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -511.185339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.185339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.732744 (E_RNA)
where:
Base-Base interactions energy: -339.885
where: short stacking energy: -135.348
Base-Backbone interact. energy: -0.321
local terms energy: -171.526864
where:
bonds (distance) C4'-P energy: -36.920
bonds (distance) P-C4' energy: -34.790
flat angles C4'-P-C4' energy: -39.721
flat angles P-C4'-P energy: -21.602
tors. eta vs tors. theta energy: -38.495
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -483.805368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.805368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.615965 (E_RNA)
where:
Base-Base interactions energy: -320.349
where: short stacking energy: -146.848
Base-Backbone interact. energy: -0.388
local terms energy: -163.878556
where:
bonds (distance) C4'-P energy: -28.951
bonds (distance) P-C4' energy: -30.816
flat angles C4'-P-C4' energy: -38.899
flat angles P-C4'-P energy: -22.950
tors. eta vs tors. theta energy: -42.262
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -486.407926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.407926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.734660 (E_RNA)
where:
Base-Base interactions energy: -344.960
where: short stacking energy: -137.579
Base-Backbone interact. energy: -0.365
local terms energy: -141.409228
where:
bonds (distance) C4'-P energy: -33.151
bonds (distance) P-C4' energy: -31.726
flat angles C4'-P-C4' energy: -22.237
flat angles P-C4'-P energy: -17.530
tors. eta vs tors. theta energy: -36.764
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -465.570751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.570751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.587736 (E_RNA)
where:
Base-Base interactions energy: -311.845
where: short stacking energy: -118.493
Base-Backbone interact. energy: -1.144
local terms energy: -153.598702
where:
bonds (distance) C4'-P energy: -33.060
bonds (distance) P-C4' energy: -32.642
flat angles C4'-P-C4' energy: -34.871
flat angles P-C4'-P energy: -19.284
tors. eta vs tors. theta energy: -33.742
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: 1
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -456.477131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.477131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.012905 (E_RNA)
where:
Base-Base interactions energy: -303.394
where: short stacking energy: -119.203
Base-Backbone interact. energy: -0.261
local terms energy: -153.358305
where:
bonds (distance) C4'-P energy: -30.427
bonds (distance) P-C4' energy: -37.185
flat angles C4'-P-C4' energy: -30.380
flat angles P-C4'-P energy: -18.955
tors. eta vs tors. theta energy: -36.412
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: 8
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -440.067831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.067831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.942079 (E_RNA)
where:
Base-Base interactions energy: -308.035
where: short stacking energy: -128.584
Base-Backbone interact. energy: 0.278
local terms energy: -133.184771
where:
bonds (distance) C4'-P energy: -19.342
bonds (distance) P-C4' energy: -21.503
flat angles C4'-P-C4' energy: -35.413
flat angles P-C4'-P energy: -20.337
tors. eta vs tors. theta energy: -36.589
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: 1, replica: 5
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -548.869425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.869425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.825608 (E_RNA)
where:
Base-Base interactions energy: -382.229
where: short stacking energy: -160.222
Base-Backbone interact. energy: -1.320
local terms energy: -166.275663
where:
bonds (distance) C4'-P energy: -32.387
bonds (distance) P-C4' energy: -33.895
flat angles C4'-P-C4' energy: -30.907
flat angles P-C4'-P energy: -22.922
tors. eta vs tors. theta energy: -46.164
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: 2, replica: 7
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -542.740166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.740166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.519172 (E_RNA)
where:
Base-Base interactions energy: -371.266
where: short stacking energy: -153.059
Base-Backbone interact. energy: -0.641
local terms energy: -171.611979
where:
bonds (distance) C4'-P energy: -33.913
bonds (distance) P-C4' energy: -33.180
flat angles C4'-P-C4' energy: -36.120
flat angles P-C4'-P energy: -21.450
tors. eta vs tors. theta energy: -46.949
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: 3, replica: 10
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -516.165965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.165965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.692681 (E_RNA)
where:
Base-Base interactions energy: -354.824
where: short stacking energy: -153.509
Base-Backbone interact. energy: 1.006
local terms energy: -162.874543
where:
bonds (distance) C4'-P energy: -32.725
bonds (distance) P-C4' energy: -28.517
flat angles C4'-P-C4' energy: -31.215
flat angles P-C4'-P energy: -20.788
tors. eta vs tors. theta energy: -49.630
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: 4, replica: 9
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -519.318318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.318318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.591829 (E_RNA)
where:
Base-Base interactions energy: -364.114
where: short stacking energy: -156.199
Base-Backbone interact. energy: -0.270
local terms energy: -155.207059
where:
bonds (distance) C4'-P energy: -28.489
bonds (distance) P-C4' energy: -23.540
flat angles C4'-P-C4' energy: -35.908
flat angles P-C4'-P energy: -22.078
tors. eta vs tors. theta energy: -45.192
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: 3
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -495.629748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.629748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.900189 (E_RNA)
where:
Base-Base interactions energy: -340.809
where: short stacking energy: -137.491
Base-Backbone interact. energy: -0.802
local terms energy: -154.288925
where:
bonds (distance) C4'-P energy: -30.903
bonds (distance) P-C4' energy: -32.031
flat angles C4'-P-C4' energy: -25.243
flat angles P-C4'-P energy: -26.603
tors. eta vs tors. theta energy: -39.509
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: 2
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -495.388350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.388350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.942311 (E_RNA)
where:
Base-Base interactions energy: -337.955
where: short stacking energy: -139.328
Base-Backbone interact. energy: -0.802
local terms energy: -157.185293
where:
bonds (distance) C4'-P energy: -33.162
bonds (distance) P-C4' energy: -28.378
flat angles C4'-P-C4' energy: -35.072
flat angles P-C4'-P energy: -19.310
tors. eta vs tors. theta energy: -41.264
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: 208
Temperature: 1.200000
Total energy: -487.157511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.157511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.096625 (E_RNA)
where:
Base-Base interactions energy: -333.103
where: short stacking energy: -138.518
Base-Backbone interact. energy: 3.135
local terms energy: -158.127963
where:
bonds (distance) C4'-P energy: -25.609
bonds (distance) P-C4' energy: -37.921
flat angles C4'-P-C4' energy: -32.318
flat angles P-C4'-P energy: -19.348
tors. eta vs tors. theta energy: -42.931
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -454.362075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.362075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.034260 (E_RNA)
where:
Base-Base interactions energy: -311.843
where: short stacking energy: -119.277
Base-Backbone interact. energy: 0.033
local terms energy: -143.224942
where:
bonds (distance) C4'-P energy: -26.279
bonds (distance) P-C4' energy: -23.287
flat angles C4'-P-C4' energy: -31.785
flat angles P-C4'-P energy: -24.855
tors. eta vs tors. theta energy: -37.020
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -445.678767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.678767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.886538 (E_RNA)
where:
Base-Base interactions energy: -303.513
where: short stacking energy: -120.000
Base-Backbone interact. energy: 6.988
local terms energy: -149.361394
where:
bonds (distance) C4'-P energy: -29.229
bonds (distance) P-C4' energy: -32.012
flat angles C4'-P-C4' energy: -30.399
flat angles P-C4'-P energy: -19.487
tors. eta vs tors. theta energy: -38.234
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: 1
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -459.972142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.972142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.618561 (E_RNA)
where:
Base-Base interactions energy: -319.071
where: short stacking energy: -125.143
Base-Backbone interact. energy: -0.355
local terms energy: -141.192501
where:
bonds (distance) C4'-P energy: -27.189
bonds (distance) P-C4' energy: -30.827
flat angles C4'-P-C4' energy: -37.668
flat angles P-C4'-P energy: -13.765
tors. eta vs tors. theta energy: -31.743
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: 5
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -566.548346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.548346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.448865 (E_RNA)
where:
Base-Base interactions energy: -389.161
where: short stacking energy: -166.104
Base-Backbone interact. energy: -0.667
local terms energy: -178.620377
where:
bonds (distance) C4'-P energy: -36.116
bonds (distance) P-C4' energy: -27.309
flat angles C4'-P-C4' energy: -37.361
flat angles P-C4'-P energy: -25.098
tors. eta vs tors. theta energy: -52.737
Dist. restrs. and SS energy: 1.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -518.745723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.745723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.440787 (E_RNA)
where:
Base-Base interactions energy: -358.738
where: short stacking energy: -149.221
Base-Backbone interact. energy: 0.250
local terms energy: -160.952955
where:
bonds (distance) C4'-P energy: -32.997
bonds (distance) P-C4' energy: -29.527
flat angles C4'-P-C4' energy: -31.626
flat angles P-C4'-P energy: -22.031
tors. eta vs tors. theta energy: -44.772
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: 3, replica: 7
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -517.249135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.249135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.147613 (E_RNA)
where:
Base-Base interactions energy: -353.879
where: short stacking energy: -139.508
Base-Backbone interact. energy: 0.279
local terms energy: -164.547360
where:
bonds (distance) C4'-P energy: -35.352
bonds (distance) P-C4' energy: -35.401
flat angles C4'-P-C4' energy: -29.813
flat angles P-C4'-P energy: -24.209
tors. eta vs tors. theta energy: -39.771
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: 4, replica: 9
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -518.697541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.697541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.053631 (E_RNA)
where:
Base-Base interactions energy: -344.531
where: short stacking energy: -147.958
Base-Backbone interact. energy: -0.206
local terms energy: -174.317221
where:
bonds (distance) C4'-P energy: -31.478
bonds (distance) P-C4' energy: -36.315
flat angles C4'-P-C4' energy: -35.878
flat angles P-C4'-P energy: -27.887
tors. eta vs tors. theta energy: -42.760
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: 3
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -519.112527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.112527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.512160 (E_RNA)
where:
Base-Base interactions energy: -352.728
where: short stacking energy: -142.275
Base-Backbone interact. energy: -0.307
local terms energy: -166.477322
where:
bonds (distance) C4'-P energy: -32.329
bonds (distance) P-C4' energy: -35.047
flat angles C4'-P-C4' energy: -31.564
flat angles P-C4'-P energy: -26.736
tors. eta vs tors. theta energy: -40.802
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: 6
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -489.149235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.149235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.799245 (E_RNA)
where:
Base-Base interactions energy: -339.741
where: short stacking energy: -146.060
Base-Backbone interact. energy: -0.221
local terms energy: -149.837217
where:
bonds (distance) C4'-P energy: -25.338
bonds (distance) P-C4' energy: -33.555
flat angles C4'-P-C4' energy: -24.754
flat angles P-C4'-P energy: -24.213
tors. eta vs tors. theta energy: -41.977
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -478.212774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.212774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.582718 (E_RNA)
where:
Base-Base interactions energy: -335.934
where: short stacking energy: -139.940
Base-Backbone interact. energy: 0.041
local terms energy: -142.689923
where:
bonds (distance) C4'-P energy: -16.950
bonds (distance) P-C4' energy: -36.033
flat angles C4'-P-C4' energy: -29.923
flat angles P-C4'-P energy: -20.233
tors. eta vs tors. theta energy: -39.551
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: 8, replica: 8
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -460.536232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.536232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.340466 (E_RNA)
where:
Base-Base interactions energy: -316.555
where: short stacking energy: -121.099
Base-Backbone interact. energy: 1.161
local terms energy: -145.946026
where:
bonds (distance) C4'-P energy: -32.307
bonds (distance) P-C4' energy: -35.102
flat angles C4'-P-C4' energy: -25.146
flat angles P-C4'-P energy: -20.870
tors. eta vs tors. theta energy: -32.521
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: 9, replica: 4
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -440.612273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.612273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.839809 (E_RNA)
where:
Base-Base interactions energy: -299.519
where: short stacking energy: -117.527
Base-Backbone interact. energy: -0.455
local terms energy: -141.865853
where:
bonds (distance) C4'-P energy: -26.385
bonds (distance) P-C4' energy: -32.500
flat angles C4'-P-C4' energy: -28.934
flat angles P-C4'-P energy: -18.861
tors. eta vs tors. theta energy: -35.186
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: 10, replica: 1
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -448.570170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.570170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.918705 (E_RNA)
where:
Base-Base interactions energy: -316.833
where: short stacking energy: -115.657
Base-Backbone interact. energy: 0.509
local terms energy: -132.594870
where:
bonds (distance) C4'-P energy: -23.765
bonds (distance) P-C4' energy: -24.459
flat angles C4'-P-C4' energy: -31.057
flat angles P-C4'-P energy: -16.471
tors. eta vs tors. theta energy: -36.843
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: 1, replica: 5
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -565.451773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.451773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.115303 (E_RNA)
where:
Base-Base interactions energy: -388.168
where: short stacking energy: -179.918
Base-Backbone interact. energy: -1.240
local terms energy: -176.707263
where:
bonds (distance) C4'-P energy: -30.685
bonds (distance) P-C4' energy: -32.876
flat angles C4'-P-C4' energy: -35.682
flat angles P-C4'-P energy: -26.267
tors. eta vs tors. theta energy: -51.197
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -530.087457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.087457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.363007 (E_RNA)
where:
Base-Base interactions energy: -352.655
where: short stacking energy: -148.473
Base-Backbone interact. energy: -0.274
local terms energy: -177.433671
where:
bonds (distance) C4'-P energy: -31.482
bonds (distance) P-C4' energy: -32.999
flat angles C4'-P-C4' energy: -38.721
flat angles P-C4'-P energy: -30.263
tors. eta vs tors. theta energy: -43.969
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: 3, replica: 7
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -521.924593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.924593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.185092 (E_RNA)
where:
Base-Base interactions energy: -360.485
where: short stacking energy: -164.275
Base-Backbone interact. energy: 1.753
local terms energy: -163.453435
where:
bonds (distance) C4'-P energy: -27.380
bonds (distance) P-C4' energy: -33.700
flat angles C4'-P-C4' energy: -30.631
flat angles P-C4'-P energy: -24.038
tors. eta vs tors. theta energy: -47.705
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -504.936193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.936193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.548953 (E_RNA)
where:
Base-Base interactions energy: -336.123
where: short stacking energy: -136.697
Base-Backbone interact. energy: -0.411
local terms energy: -169.015087
where:
bonds (distance) C4'-P energy: -30.264
bonds (distance) P-C4' energy: -32.027
flat angles C4'-P-C4' energy: -42.002
flat angles P-C4'-P energy: -23.268
tors. eta vs tors. theta energy: -41.454
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -498.706456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.706456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.328740 (E_RNA)
where:
Base-Base interactions energy: -346.362
where: short stacking energy: -138.355
Base-Backbone interact. energy: -0.367
local terms energy: -152.599539
where:
bonds (distance) C4'-P energy: -23.382
bonds (distance) P-C4' energy: -34.169
flat angles C4'-P-C4' energy: -32.644
flat angles P-C4'-P energy: -22.916
tors. eta vs tors. theta energy: -39.488
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: 3
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -492.542887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.542887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.568961 (E_RNA)
where:
Base-Base interactions energy: -331.541
where: short stacking energy: -131.682
Base-Backbone interact. energy: -1.138
local terms energy: -160.890327
where:
bonds (distance) C4'-P energy: -29.428
bonds (distance) P-C4' energy: -35.525
flat angles C4'-P-C4' energy: -32.170
flat angles P-C4'-P energy: -24.876
tors. eta vs tors. theta energy: -38.890
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -472.557619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.557619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.128190 (E_RNA)
where:
Base-Base interactions energy: -330.392
where: short stacking energy: -137.922
Base-Backbone interact. energy: -0.168
local terms energy: -142.567919
where:
bonds (distance) C4'-P energy: -24.561
bonds (distance) P-C4' energy: -23.673
flat angles C4'-P-C4' energy: -31.796
flat angles P-C4'-P energy: -25.209
tors. eta vs tors. theta energy: -37.329
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -473.316965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.316965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.197287 (E_RNA)
where:
Base-Base interactions energy: -327.947
where: short stacking energy: -127.809
Base-Backbone interact. energy: 3.580
local terms energy: -149.830896
where:
bonds (distance) C4'-P energy: -30.819
bonds (distance) P-C4' energy: -26.142
flat angles C4'-P-C4' energy: -32.754
flat angles P-C4'-P energy: -26.404
tors. eta vs tors. theta energy: -33.711
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -437.692138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.692138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.092641 (E_RNA)
where:
Base-Base interactions energy: -297.443
where: short stacking energy: -124.293
Base-Backbone interact. energy: 0.140
local terms energy: -141.790265
where:
bonds (distance) C4'-P energy: -27.072
bonds (distance) P-C4' energy: -28.239
flat angles C4'-P-C4' energy: -30.878
flat angles P-C4'-P energy: -14.351
tors. eta vs tors. theta energy: -41.250
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -415.385892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.385892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.410554 (E_RNA)
where:
Base-Base interactions energy: -300.540
where: short stacking energy: -119.998
Base-Backbone interact. energy: -1.467
local terms energy: -114.403606
where:
bonds (distance) C4'-P energy: -18.608
bonds (distance) P-C4' energy: -28.258
flat angles C4'-P-C4' energy: -24.827
flat angles P-C4'-P energy: -14.374
tors. eta vs tors. theta energy: -28.335
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: 5
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -574.662848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.662848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.349553 (E_RNA)
where:
Base-Base interactions energy: -391.969
where: short stacking energy: -168.592
Base-Backbone interact. energy: -1.369
local terms energy: -183.011223
where:
bonds (distance) C4'-P energy: -36.617
bonds (distance) P-C4' energy: -31.836
flat angles C4'-P-C4' energy: -32.621
flat angles P-C4'-P energy: -26.405
tors. eta vs tors. theta energy: -55.532
Dist. restrs. and SS energy: 1.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -530.876367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.876367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.343134 (E_RNA)
where:
Base-Base interactions energy: -366.980
where: short stacking energy: -155.600
Base-Backbone interact. energy: -0.651
local terms energy: -163.712064
where:
bonds (distance) C4'-P energy: -35.374
bonds (distance) P-C4' energy: -26.111
flat angles C4'-P-C4' energy: -36.272
flat angles P-C4'-P energy: -19.650
tors. eta vs tors. theta energy: -46.305
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: 211
Temperature: 1.000000
Total energy: -517.744583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.744583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.387216 (E_RNA)
where:
Base-Base interactions energy: -350.981
where: short stacking energy: -151.821
Base-Backbone interact. energy: 0.365
local terms energy: -168.770862
where:
bonds (distance) C4'-P energy: -35.346
bonds (distance) P-C4' energy: -33.518
flat angles C4'-P-C4' energy: -37.877
flat angles P-C4'-P energy: -11.813
tors. eta vs tors. theta energy: -50.217
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: 4, replica: 9
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -504.601374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.601374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.678217 (E_RNA)
where:
Base-Base interactions energy: -350.059
where: short stacking energy: -148.770
Base-Backbone interact. energy: -0.411
local terms energy: -154.208123
where:
bonds (distance) C4'-P energy: -24.780
bonds (distance) P-C4' energy: -27.051
flat angles C4'-P-C4' energy: -35.865
flat angles P-C4'-P energy: -18.864
tors. eta vs tors. theta energy: -47.649
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: 5, replica: 6
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -508.528293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.528293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.827358 (E_RNA)
where:
Base-Base interactions energy: -346.525
where: short stacking energy: -148.502
Base-Backbone interact. energy: -0.198
local terms energy: -162.104243
where:
bonds (distance) C4'-P energy: -31.667
bonds (distance) P-C4' energy: -31.239
flat angles C4'-P-C4' energy: -34.222
flat angles P-C4'-P energy: -19.995
tors. eta vs tors. theta energy: -44.981
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: 6, replica: 3
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -485.259867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.259867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.344581 (E_RNA)
where:
Base-Base interactions energy: -333.661
where: short stacking energy: -140.013
Base-Backbone interact. energy: -1.307
local terms energy: -151.376443
where:
bonds (distance) C4'-P energy: -27.215
bonds (distance) P-C4' energy: -29.398
flat angles C4'-P-C4' energy: -32.185
flat angles P-C4'-P energy: -23.953
tors. eta vs tors. theta energy: -38.625
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: 7, replica: 8
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -452.721877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.721877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.095482 (E_RNA)
where:
Base-Base interactions energy: -320.124
where: short stacking energy: -121.612
Base-Backbone interact. energy: 0.316
local terms energy: -133.287341
where:
bonds (distance) C4'-P energy: -23.073
bonds (distance) P-C4' energy: -30.306
flat angles C4'-P-C4' energy: -27.659
flat angles P-C4'-P energy: -24.227
tors. eta vs tors. theta energy: -28.022
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -457.514436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.514436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.094058 (E_RNA)
where:
Base-Base interactions energy: -316.958
where: short stacking energy: -112.805
Base-Backbone interact. energy: -0.338
local terms energy: -140.797654
where:
bonds (distance) C4'-P energy: -22.495
bonds (distance) P-C4' energy: -31.988
flat angles C4'-P-C4' energy: -34.599
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -28.544
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: 211
Temperature: 1.300000
Total energy: -466.087378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.087378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.517408 (E_RNA)
where:
Base-Base interactions energy: -317.782
where: short stacking energy: -119.865
Base-Backbone interact. energy: -0.713
local terms energy: -148.021637
where:
bonds (distance) C4'-P energy: -29.968
bonds (distance) P-C4' energy: -24.879
flat angles C4'-P-C4' energy: -34.684
flat angles P-C4'-P energy: -12.464
tors. eta vs tors. theta energy: -46.027
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: 10, replica: 4
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -399.019218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.019218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.089264 (E_RNA)
where:
Base-Base interactions energy: -282.046
where: short stacking energy: -96.190
Base-Backbone interact. energy: -1.216
local terms energy: -119.827622
where:
bonds (distance) C4'-P energy: -22.440
bonds (distance) P-C4' energy: -30.786
flat angles C4'-P-C4' energy: -31.402
flat angles P-C4'-P energy: -11.828
tors. eta vs tors. theta energy: -23.372
Dist. restrs. and SS energy: 4.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -541.585163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.585163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.887300 (E_RNA)
where:
Base-Base interactions energy: -366.521
where: short stacking energy: -159.218
Base-Backbone interact. energy: -0.371
local terms energy: -175.996006
where:
bonds (distance) C4'-P energy: -25.393
bonds (distance) P-C4' energy: -42.203
flat angles C4'-P-C4' energy: -37.379
flat angles P-C4'-P energy: -21.576
tors. eta vs tors. theta energy: -49.445
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: 2, replica: 5
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -546.832300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.832300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.513258 (E_RNA)
where:
Base-Base interactions energy: -368.484
where: short stacking energy: -154.195
Base-Backbone interact. energy: -0.790
local terms energy: -179.238751
where:
bonds (distance) C4'-P energy: -32.192
bonds (distance) P-C4' energy: -38.581
flat angles C4'-P-C4' energy: -35.328
flat angles P-C4'-P energy: -23.187
tors. eta vs tors. theta energy: -49.951
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -511.639622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.639622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.138069 (E_RNA)
where:
Base-Base interactions energy: -338.118
where: short stacking energy: -147.321
Base-Backbone interact. energy: -0.200
local terms energy: -173.820012
where:
bonds (distance) C4'-P energy: -35.651
bonds (distance) P-C4' energy: -30.237
flat angles C4'-P-C4' energy: -36.640
flat angles P-C4'-P energy: -28.943
tors. eta vs tors. theta energy: -42.349
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -513.411575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.411575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.431267 (E_RNA)
where:
Base-Base interactions energy: -361.579
where: short stacking energy: -135.495
Base-Backbone interact. energy: -0.260
local terms energy: -152.592170
where:
bonds (distance) C4'-P energy: -28.523
bonds (distance) P-C4' energy: -28.523
flat angles C4'-P-C4' energy: -33.276
flat angles P-C4'-P energy: -23.950
tors. eta vs tors. theta energy: -38.320
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: 5, replica: 3
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -505.543634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.543634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.103695 (E_RNA)
where:
Base-Base interactions energy: -350.093
where: short stacking energy: -143.919
Base-Backbone interact. energy: -1.110
local terms energy: -154.900897
where:
bonds (distance) C4'-P energy: -31.301
bonds (distance) P-C4' energy: -28.530
flat angles C4'-P-C4' energy: -31.749
flat angles P-C4'-P energy: -23.393
tors. eta vs tors. theta energy: -39.927
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -481.066473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.066473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.251647 (E_RNA)
where:
Base-Base interactions energy: -321.020
where: short stacking energy: -132.326
Base-Backbone interact. energy: 1.835
local terms energy: -163.067295
where:
bonds (distance) C4'-P energy: -32.285
bonds (distance) P-C4' energy: -32.027
flat angles C4'-P-C4' energy: -36.828
flat angles P-C4'-P energy: -29.070
tors. eta vs tors. theta energy: -32.858
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: 7, replica: 1
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -486.691222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.691222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.334843 (E_RNA)
where:
Base-Base interactions energy: -335.247
where: short stacking energy: -132.355
Base-Backbone interact. energy: -0.615
local terms energy: -151.472481
where:
bonds (distance) C4'-P energy: -26.758
bonds (distance) P-C4' energy: -34.939
flat angles C4'-P-C4' energy: -29.596
flat angles P-C4'-P energy: -18.519
tors. eta vs tors. theta energy: -41.661
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -465.641867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.641867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.103082 (E_RNA)
where:
Base-Base interactions energy: -326.146
where: short stacking energy: -126.239
Base-Backbone interact. energy: 0.857
local terms energy: -140.813742
where:
bonds (distance) C4'-P energy: -25.169
bonds (distance) P-C4' energy: -22.774
flat angles C4'-P-C4' energy: -35.823
flat angles P-C4'-P energy: -20.559
tors. eta vs tors. theta energy: -36.488
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -447.228665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.228665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.616158 (E_RNA)
where:
Base-Base interactions energy: -310.747
where: short stacking energy: -112.895
Base-Backbone interact. energy: -0.716
local terms energy: -136.153065
where:
bonds (distance) C4'-P energy: -34.779
bonds (distance) P-C4' energy: -25.682
flat angles C4'-P-C4' energy: -32.614
flat angles P-C4'-P energy: -10.504
tors. eta vs tors. theta energy: -32.574
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: 4
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -449.911613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.911613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.622596 (E_RNA)
where:
Base-Base interactions energy: -312.997
where: short stacking energy: -126.457
Base-Backbone interact. energy: 0.897
local terms energy: -138.521662
where:
bonds (distance) C4'-P energy: -27.003
bonds (distance) P-C4' energy: -29.918
flat angles C4'-P-C4' energy: -28.531
flat angles P-C4'-P energy: -22.645
tors. eta vs tors. theta energy: -30.426
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -537.907744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.907744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.441728 (E_RNA)
where:
Base-Base interactions energy: -364.814
where: short stacking energy: -160.728
Base-Backbone interact. energy: -0.604
local terms energy: -173.023644
where:
bonds (distance) C4'-P energy: -32.723
bonds (distance) P-C4' energy: -29.595
flat angles C4'-P-C4' energy: -39.375
flat angles P-C4'-P energy: -26.096
tors. eta vs tors. theta energy: -45.234
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -555.094182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.094182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.864560 (E_RNA)
where:
Base-Base interactions energy: -379.095
where: short stacking energy: -160.578
Base-Backbone interact. energy: 0.621
local terms energy: -178.391038
where:
bonds (distance) C4'-P energy: -34.396
bonds (distance) P-C4' energy: -32.319
flat angles C4'-P-C4' energy: -32.027
flat angles P-C4'-P energy: -29.555
tors. eta vs tors. theta energy: -50.094
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: 3, replica: 7
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -522.622391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.622391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.160549 (E_RNA)
where:
Base-Base interactions energy: -370.082
where: short stacking energy: -154.024
Base-Backbone interact. energy: -0.087
local terms energy: -152.991922
where:
bonds (distance) C4'-P energy: -29.275
bonds (distance) P-C4' energy: -30.427
flat angles C4'-P-C4' energy: -26.724
flat angles P-C4'-P energy: -22.860
tors. eta vs tors. theta energy: -43.706
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: 4, replica: 3
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -519.830575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.830575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.175094 (E_RNA)
where:
Base-Base interactions energy: -348.838
where: short stacking energy: -140.498
Base-Backbone interact. energy: -0.501
local terms energy: -170.835284
where:
bonds (distance) C4'-P energy: -30.032
bonds (distance) P-C4' energy: -38.358
flat angles C4'-P-C4' energy: -34.194
flat angles P-C4'-P energy: -25.751
tors. eta vs tors. theta energy: -42.500
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -499.786756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.786756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.094758 (E_RNA)
where:
Base-Base interactions energy: -344.774
where: short stacking energy: -139.246
Base-Backbone interact. energy: 0.952
local terms energy: -156.271944
where:
bonds (distance) C4'-P energy: -31.168
bonds (distance) P-C4' energy: -28.984
flat angles C4'-P-C4' energy: -36.972
flat angles P-C4'-P energy: -20.731
tors. eta vs tors. theta energy: -38.416
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -493.127095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.127095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.757737 (E_RNA)
where:
Base-Base interactions energy: -333.750
where: short stacking energy: -144.578
Base-Backbone interact. energy: -0.344
local terms energy: -159.663157
where:
bonds (distance) C4'-P energy: -29.333
bonds (distance) P-C4' energy: -33.927
flat angles C4'-P-C4' energy: -37.651
flat angles P-C4'-P energy: -13.094
tors. eta vs tors. theta energy: -45.659
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -488.967876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.967876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.749822 (E_RNA)
where:
Base-Base interactions energy: -336.091
where: short stacking energy: -134.676
Base-Backbone interact. energy: -0.136
local terms energy: -153.522357
where:
bonds (distance) C4'-P energy: -31.925
bonds (distance) P-C4' energy: -28.194
flat angles C4'-P-C4' energy: -34.812
flat angles P-C4'-P energy: -17.558
tors. eta vs tors. theta energy: -41.033
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -466.559560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.559560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.415872 (E_RNA)
where:
Base-Base interactions energy: -315.130
where: short stacking energy: -136.445
Base-Backbone interact. energy: -0.125
local terms energy: -153.161299
where:
bonds (distance) C4'-P energy: -28.671
bonds (distance) P-C4' energy: -28.878
flat angles C4'-P-C4' energy: -34.309
flat angles P-C4'-P energy: -21.968
tors. eta vs tors. theta energy: -39.336
Dist. restrs. and SS energy: 1.856 (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: 2
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -455.734791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.734791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.371892 (E_RNA)
where:
Base-Base interactions energy: -319.333
where: short stacking energy: -129.814
Base-Backbone interact. energy: -0.091
local terms energy: -136.948538
where:
bonds (distance) C4'-P energy: -25.015
bonds (distance) P-C4' energy: -28.232
flat angles C4'-P-C4' energy: -30.446
flat angles P-C4'-P energy: -16.779
tors. eta vs tors. theta energy: -36.478
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -446.895840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.895840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.713482 (E_RNA)
where:
Base-Base interactions energy: -303.759
where: short stacking energy: -119.668
Base-Backbone interact. energy: -0.622
local terms energy: -144.332009
where:
bonds (distance) C4'-P energy: -33.758
bonds (distance) P-C4' energy: -29.219
flat angles C4'-P-C4' energy: -29.529
flat angles P-C4'-P energy: -12.959
tors. eta vs tors. theta energy: -38.866
Dist. restrs. and SS energy: 1.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -566.667511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.667511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.625114 (E_RNA)
where:
Base-Base interactions energy: -391.316
where: short stacking energy: -161.316
Base-Backbone interact. energy: 1.172
local terms energy: -179.481028
where:
bonds (distance) C4'-P energy: -35.501
bonds (distance) P-C4' energy: -31.518
flat angles C4'-P-C4' energy: -36.669
flat angles P-C4'-P energy: -24.894
tors. eta vs tors. theta energy: -50.900
Dist. restrs. and SS energy: 2.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -528.510045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.510045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.800582 (E_RNA)
where:
Base-Base interactions energy: -354.954
where: short stacking energy: -148.277
Base-Backbone interact. energy: -0.013
local terms energy: -173.833177
where:
bonds (distance) C4'-P energy: -32.344
bonds (distance) P-C4' energy: -33.135
flat angles C4'-P-C4' energy: -38.011
flat angles P-C4'-P energy: -26.961
tors. eta vs tors. theta energy: -43.382
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: 7
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -532.156558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.156558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.145051 (E_RNA)
where:
Base-Base interactions energy: -368.739
where: short stacking energy: -153.552
Base-Backbone interact. energy: -0.612
local terms energy: -163.794225
where:
bonds (distance) C4'-P energy: -32.946
bonds (distance) P-C4' energy: -34.135
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -20.334
tors. eta vs tors. theta energy: -44.708
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -496.046411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.046411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.397346 (E_RNA)
where:
Base-Base interactions energy: -339.836
where: short stacking energy: -133.070
Base-Backbone interact. energy: -0.009
local terms energy: -156.552479
where:
bonds (distance) C4'-P energy: -29.751
bonds (distance) P-C4' energy: -36.350
flat angles C4'-P-C4' energy: -29.253
flat angles P-C4'-P energy: -24.991
tors. eta vs tors. theta energy: -36.207
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: 214
Temperature: 1.100000
Total energy: -496.271263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.271263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.062181 (E_RNA)
where:
Base-Base interactions energy: -334.419
where: short stacking energy: -142.115
Base-Backbone interact. energy: 0.399
local terms energy: -163.042167
where:
bonds (distance) C4'-P energy: -21.723
bonds (distance) P-C4' energy: -41.260
flat angles C4'-P-C4' energy: -34.114
flat angles P-C4'-P energy: -24.878
tors. eta vs tors. theta energy: -41.067
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -473.007391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.007391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.631910 (E_RNA)
where:
Base-Base interactions energy: -325.937
where: short stacking energy: -120.979
Base-Backbone interact. energy: -1.605
local terms energy: -146.089926
where:
bonds (distance) C4'-P energy: -28.931
bonds (distance) P-C4' energy: -30.793
flat angles C4'-P-C4' energy: -32.410
flat angles P-C4'-P energy: -23.670
tors. eta vs tors. theta energy: -30.287
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -490.498676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.498676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.223153 (E_RNA)
where:
Base-Base interactions energy: -346.141
where: short stacking energy: -133.893
Base-Backbone interact. energy: -0.633
local terms energy: -144.449469
where:
bonds (distance) C4'-P energy: -30.931
bonds (distance) P-C4' energy: -23.055
flat angles C4'-P-C4' energy: -28.609
flat angles P-C4'-P energy: -19.945
tors. eta vs tors. theta energy: -41.909
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -472.740263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.740263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.343394 (E_RNA)
where:
Base-Base interactions energy: -328.766
where: short stacking energy: -114.332
Base-Backbone interact. energy: -0.350
local terms energy: -144.227921
where:
bonds (distance) C4'-P energy: -27.954
bonds (distance) P-C4' energy: -36.407
flat angles C4'-P-C4' energy: -31.548
flat angles P-C4'-P energy: -21.966
tors. eta vs tors. theta energy: -26.353
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: 9, replica: 4
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -468.010496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.010496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.626746 (E_RNA)
where:
Base-Base interactions energy: -324.210
where: short stacking energy: -139.489
Base-Backbone interact. energy: -0.184
local terms energy: -144.233054
where:
bonds (distance) C4'-P energy: -29.158
bonds (distance) P-C4' energy: -25.001
flat angles C4'-P-C4' energy: -31.529
flat angles P-C4'-P energy: -20.768
tors. eta vs tors. theta energy: -37.778
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: 2
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -410.085311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.085311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.529299 (E_RNA)
where:
Base-Base interactions energy: -274.818
where: short stacking energy: -95.031
Base-Backbone interact. energy: -0.416
local terms energy: -135.295084
where:
bonds (distance) C4'-P energy: -32.186
bonds (distance) P-C4' energy: -25.245
flat angles C4'-P-C4' energy: -34.873
flat angles P-C4'-P energy: -11.557
tors. eta vs tors. theta energy: -31.435
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: 5
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -561.169650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.169650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.642676 (E_RNA)
where:
Base-Base interactions energy: -386.717
where: short stacking energy: -163.433
Base-Backbone interact. energy: -0.615
local terms energy: -177.311176
where:
bonds (distance) C4'-P energy: -33.240
bonds (distance) P-C4' energy: -33.675
flat angles C4'-P-C4' energy: -34.534
flat angles P-C4'-P energy: -23.293
tors. eta vs tors. theta energy: -52.570
Dist. restrs. and SS energy: 3.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -519.304070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.304070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.773223 (E_RNA)
where:
Base-Base interactions energy: -358.808
where: short stacking energy: -149.294
Base-Backbone interact. energy: -0.730
local terms energy: -160.234812
where:
bonds (distance) C4'-P energy: -25.731
bonds (distance) P-C4' energy: -34.371
flat angles C4'-P-C4' energy: -37.535
flat angles P-C4'-P energy: -20.630
tors. eta vs tors. theta energy: -41.968
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -525.993503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.993503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.435482 (E_RNA)
where:
Base-Base interactions energy: -363.773
where: short stacking energy: -157.376
Base-Backbone interact. energy: -0.191
local terms energy: -162.472142
where:
bonds (distance) C4'-P energy: -20.538
bonds (distance) P-C4' energy: -34.688
flat angles C4'-P-C4' energy: -37.925
flat angles P-C4'-P energy: -18.300
tors. eta vs tors. theta energy: -51.022
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -531.487048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.487048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.743932 (E_RNA)
where:
Base-Base interactions energy: -372.839
where: short stacking energy: -154.181
Base-Backbone interact. energy: 0.834
local terms energy: -159.738699
where:
bonds (distance) C4'-P energy: -30.682
bonds (distance) P-C4' energy: -26.650
flat angles C4'-P-C4' energy: -34.721
flat angles P-C4'-P energy: -24.986
tors. eta vs tors. theta energy: -42.699
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -501.958908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.958908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.501057 (E_RNA)
where:
Base-Base interactions energy: -344.225
where: short stacking energy: -138.865
Base-Backbone interact. energy: -0.137
local terms energy: -158.139283
where:
bonds (distance) C4'-P energy: -29.451
bonds (distance) P-C4' energy: -34.016
flat angles C4'-P-C4' energy: -31.290
flat angles P-C4'-P energy: -22.148
tors. eta vs tors. theta energy: -41.234
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -492.035903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.035903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.564312 (E_RNA)
where:
Base-Base interactions energy: -333.175
where: short stacking energy: -133.025
Base-Backbone interact. energy: -0.663
local terms energy: -158.725632
where:
bonds (distance) C4'-P energy: -28.380
bonds (distance) P-C4' energy: -32.249
flat angles C4'-P-C4' energy: -37.468
flat angles P-C4'-P energy: -19.998
tors. eta vs tors. theta energy: -40.631
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: 7, replica: 9
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -482.737687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.737687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.517829 (E_RNA)
where:
Base-Base interactions energy: -337.185
where: short stacking energy: -144.341
Base-Backbone interact. energy: -0.435
local terms energy: -145.896971
where:
bonds (distance) C4'-P energy: -26.591
bonds (distance) P-C4' energy: -31.318
flat angles C4'-P-C4' energy: -33.008
flat angles P-C4'-P energy: -13.672
tors. eta vs tors. theta energy: -41.308
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: 4
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -455.139140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.139140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.541175 (E_RNA)
where:
Base-Base interactions energy: -322.849
where: short stacking energy: -129.041
Base-Backbone interact. energy: 0.703
local terms energy: -134.395048
where:
bonds (distance) C4'-P energy: -28.276
bonds (distance) P-C4' energy: -26.963
flat angles C4'-P-C4' energy: -31.341
flat angles P-C4'-P energy: -17.520
tors. eta vs tors. theta energy: -30.294
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: 9, replica: 1
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -456.693147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.693147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.010829 (E_RNA)
where:
Base-Base interactions energy: -306.858
where: short stacking energy: -126.716
Base-Backbone interact. energy: -0.192
local terms energy: -149.960876
where:
bonds (distance) C4'-P energy: -23.319
bonds (distance) P-C4' energy: -33.604
flat angles C4'-P-C4' energy: -33.889
flat angles P-C4'-P energy: -23.220
tors. eta vs tors. theta energy: -35.929
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -436.519284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.519284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.132324 (E_RNA)
where:
Base-Base interactions energy: -310.544
where: short stacking energy: -115.490
Base-Backbone interact. energy: -0.214
local terms energy: -126.374252
where:
bonds (distance) C4'-P energy: -18.875
bonds (distance) P-C4' energy: -31.632
flat angles C4'-P-C4' energy: -29.095
flat angles P-C4'-P energy: -21.420
tors. eta vs tors. theta energy: -25.352
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -569.575721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.575721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.007746 (E_RNA)
where:
Base-Base interactions energy: -387.732
where: short stacking energy: -173.918
Base-Backbone interact. energy: -0.520
local terms energy: -181.755609
where:
bonds (distance) C4'-P energy: -31.013
bonds (distance) P-C4' energy: -32.194
flat angles C4'-P-C4' energy: -37.892
flat angles P-C4'-P energy: -30.459
tors. eta vs tors. theta energy: -50.198
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -531.909632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.909632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.576903 (E_RNA)
where:
Base-Base interactions energy: -367.444
where: short stacking energy: -160.687
Base-Backbone interact. energy: -0.779
local terms energy: -164.353449
where:
bonds (distance) C4'-P energy: -32.252
bonds (distance) P-C4' energy: -29.037
flat angles C4'-P-C4' energy: -32.649
flat angles P-C4'-P energy: -27.177
tors. eta vs tors. theta energy: -43.239
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: 7
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -517.413596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.413596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.207759 (E_RNA)
where:
Base-Base interactions energy: -344.818
where: short stacking energy: -148.906
Base-Backbone interact. energy: -0.124
local terms energy: -173.265326
where:
bonds (distance) C4'-P energy: -32.286
bonds (distance) P-C4' energy: -30.190
flat angles C4'-P-C4' energy: -34.657
flat angles P-C4'-P energy: -30.973
tors. eta vs tors. theta energy: -45.159
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: 4, replica: 3
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -503.042621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.042621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.615415 (E_RNA)
where:
Base-Base interactions energy: -344.532
where: short stacking energy: -139.369
Base-Backbone interact. energy: -0.096
local terms energy: -158.987830
where:
bonds (distance) C4'-P energy: -30.657
bonds (distance) P-C4' energy: -30.268
flat angles C4'-P-C4' energy: -33.457
flat angles P-C4'-P energy: -24.036
tors. eta vs tors. theta energy: -40.569
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -492.620286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.620286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.149889 (E_RNA)
where:
Base-Base interactions energy: -334.743
where: short stacking energy: -128.043
Base-Backbone interact. energy: -0.117
local terms energy: -158.289286
where:
bonds (distance) C4'-P energy: -24.545
bonds (distance) P-C4' energy: -32.649
flat angles C4'-P-C4' energy: -35.113
flat angles P-C4'-P energy: -26.340
tors. eta vs tors. theta energy: -39.642
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: 6, replica: 8
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -500.698392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.698392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.105948 (E_RNA)
where:
Base-Base interactions energy: -346.644
where: short stacking energy: -139.708
Base-Backbone interact. energy: -0.771
local terms energy: -153.690947
where:
bonds (distance) C4'-P energy: -31.737
bonds (distance) P-C4' energy: -26.066
flat angles C4'-P-C4' energy: -34.991
flat angles P-C4'-P energy: -21.266
tors. eta vs tors. theta energy: -39.632
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -472.007470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.007470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.458678 (E_RNA)
where:
Base-Base interactions energy: -337.014
where: short stacking energy: -137.789
Base-Backbone interact. energy: 0.011
local terms energy: -135.455840
where:
bonds (distance) C4'-P energy: -23.112
bonds (distance) P-C4' energy: -24.153
flat angles C4'-P-C4' energy: -28.968
flat angles P-C4'-P energy: -20.780
tors. eta vs tors. theta energy: -38.444
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: 9
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -457.742086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.742086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.334520 (E_RNA)
where:
Base-Base interactions energy: -308.906
where: short stacking energy: -114.193
Base-Backbone interact. energy: -0.812
local terms energy: -148.617009
where:
bonds (distance) C4'-P energy: -25.293
bonds (distance) P-C4' energy: -34.199
flat angles C4'-P-C4' energy: -36.929
flat angles P-C4'-P energy: -23.732
tors. eta vs tors. theta energy: -28.464
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -449.748902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.748902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.106733 (E_RNA)
where:
Base-Base interactions energy: -318.964
where: short stacking energy: -120.643
Base-Backbone interact. energy: -0.374
local terms energy: -130.768487
where:
bonds (distance) C4'-P energy: -21.865
bonds (distance) P-C4' energy: -28.484
flat angles C4'-P-C4' energy: -25.435
flat angles P-C4'-P energy: -16.797
tors. eta vs tors. theta energy: -38.188
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -439.304166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.304166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.227358 (E_RNA)
where:
Base-Base interactions energy: -310.538
where: short stacking energy: -130.064
Base-Backbone interact. energy: -0.348
local terms energy: -129.340829
where:
bonds (distance) C4'-P energy: -21.810
bonds (distance) P-C4' energy: -24.895
flat angles C4'-P-C4' energy: -31.647
flat angles P-C4'-P energy: -16.566
tors. eta vs tors. theta energy: -34.423
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -566.335686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.335686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.649237 (E_RNA)
where:
Base-Base interactions energy: -381.466
where: short stacking energy: -166.503
Base-Backbone interact. energy: -0.638
local terms energy: -184.545023
where:
bonds (distance) C4'-P energy: -36.513
bonds (distance) P-C4' energy: -36.657
flat angles C4'-P-C4' energy: -34.577
flat angles P-C4'-P energy: -30.739
tors. eta vs tors. theta energy: -46.059
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: 7
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -536.618796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.618796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.082570 (E_RNA)
where:
Base-Base interactions energy: -370.220
where: short stacking energy: -168.253
Base-Backbone interact. energy: 0.020
local terms energy: -166.882855
where:
bonds (distance) C4'-P energy: -30.195
bonds (distance) P-C4' energy: -28.116
flat angles C4'-P-C4' energy: -33.785
flat angles P-C4'-P energy: -24.489
tors. eta vs tors. theta energy: -50.297
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -527.970245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.970245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.738519 (E_RNA)
where:
Base-Base interactions energy: -359.253
where: short stacking energy: -142.413
Base-Backbone interact. energy: -0.329
local terms energy: -169.156634
where:
bonds (distance) C4'-P energy: -30.124
bonds (distance) P-C4' energy: -31.366
flat angles C4'-P-C4' energy: -36.948
flat angles P-C4'-P energy: -26.441
tors. eta vs tors. theta energy: -44.277
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: 4, replica: 6
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -516.345491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.345491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.134927 (E_RNA)
where:
Base-Base interactions energy: -346.014
where: short stacking energy: -150.782
Base-Backbone interact. energy: -0.141
local terms energy: -170.979679
where:
bonds (distance) C4'-P energy: -32.636
bonds (distance) P-C4' energy: -31.000
flat angles C4'-P-C4' energy: -37.952
flat angles P-C4'-P energy: -21.990
tors. eta vs tors. theta energy: -47.402
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -507.978043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.978043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.494748 (E_RNA)
where:
Base-Base interactions energy: -359.439
where: short stacking energy: -137.327
Base-Backbone interact. energy: -0.880
local terms energy: -148.176076
where:
bonds (distance) C4'-P energy: -31.474
bonds (distance) P-C4' energy: -28.204
flat angles C4'-P-C4' energy: -38.668
flat angles P-C4'-P energy: -13.928
tors. eta vs tors. theta energy: -35.902
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: 4
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -488.112179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.112179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.368475 (E_RNA)
where:
Base-Base interactions energy: -336.809
where: short stacking energy: -139.755
Base-Backbone interact. energy: -1.065
local terms energy: -150.495198
where:
bonds (distance) C4'-P energy: -21.266
bonds (distance) P-C4' energy: -35.475
flat angles C4'-P-C4' energy: -31.273
flat angles P-C4'-P energy: -22.342
tors. eta vs tors. theta energy: -40.139
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: 8
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -478.894239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.894239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.860454 (E_RNA)
where:
Base-Base interactions energy: -328.421
where: short stacking energy: -130.271
Base-Backbone interact. energy: -0.381
local terms energy: -151.058279
where:
bonds (distance) C4'-P energy: -30.867
bonds (distance) P-C4' energy: -28.452
flat angles C4'-P-C4' energy: -29.745
flat angles P-C4'-P energy: -21.297
tors. eta vs tors. theta energy: -40.697
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -463.814223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.814223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.522789 (E_RNA)
where:
Base-Base interactions energy: -326.059
where: short stacking energy: -123.834
Base-Backbone interact. energy: -0.776
local terms energy: -137.688254
where:
bonds (distance) C4'-P energy: -24.584
bonds (distance) P-C4' energy: -21.905
flat angles C4'-P-C4' energy: -32.761
flat angles P-C4'-P energy: -19.250
tors. eta vs tors. theta energy: -39.188
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -457.695585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.695585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.461066 (E_RNA)
where:
Base-Base interactions energy: -326.417
where: short stacking energy: -133.503
Base-Backbone interact. energy: 1.126
local terms energy: -133.170168
where:
bonds (distance) C4'-P energy: -24.014
bonds (distance) P-C4' energy: -21.920
flat angles C4'-P-C4' energy: -30.597
flat angles P-C4'-P energy: -18.774
tors. eta vs tors. theta energy: -37.865
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -428.579475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.579475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.343376 (E_RNA)
where:
Base-Base interactions energy: -293.455
where: short stacking energy: -114.271
Base-Backbone interact. energy: 0.104
local terms energy: -135.991939
where:
bonds (distance) C4'-P energy: -30.919
bonds (distance) P-C4' energy: -27.428
flat angles C4'-P-C4' energy: -27.608
flat angles P-C4'-P energy: -15.176
tors. eta vs tors. theta energy: -34.861
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -561.069994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.069994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.686704 (E_RNA)
where:
Base-Base interactions energy: -374.667
where: short stacking energy: -165.451
Base-Backbone interact. energy: -1.497
local terms energy: -185.522362
where:
bonds (distance) C4'-P energy: -36.736
bonds (distance) P-C4' energy: -36.313
flat angles C4'-P-C4' energy: -37.349
flat angles P-C4'-P energy: -23.798
tors. eta vs tors. theta energy: -51.326
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -522.481209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.481209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.775938 (E_RNA)
where:
Base-Base interactions energy: -356.955
where: short stacking energy: -146.212
Base-Backbone interact. energy: -0.004
local terms energy: -165.817200
where:
bonds (distance) C4'-P energy: -29.806
bonds (distance) P-C4' energy: -35.689
flat angles C4'-P-C4' energy: -36.917
flat angles P-C4'-P energy: -23.972
tors. eta vs tors. theta energy: -39.433
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -522.035797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.035797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.577279 (E_RNA)
where:
Base-Base interactions energy: -356.760
where: short stacking energy: -150.886
Base-Backbone interact. energy: -0.113
local terms energy: -165.704219
where:
bonds (distance) C4'-P energy: -32.948
bonds (distance) P-C4' energy: -31.799
flat angles C4'-P-C4' energy: -33.520
flat angles P-C4'-P energy: -22.107
tors. eta vs tors. theta energy: -45.330
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: 10
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -514.429190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.429190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.911373 (E_RNA)
where:
Base-Base interactions energy: -353.639
where: short stacking energy: -152.263
Base-Backbone interact. energy: -0.728
local terms energy: -160.544694
where:
bonds (distance) C4'-P energy: -31.594
bonds (distance) P-C4' energy: -26.140
flat angles C4'-P-C4' energy: -31.556
flat angles P-C4'-P energy: -27.588
tors. eta vs tors. theta energy: -43.667
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -507.912278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.912278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.565945 (E_RNA)
where:
Base-Base interactions energy: -350.842
where: short stacking energy: -135.731
Base-Backbone interact. energy: 2.444
local terms energy: -160.168193
where:
bonds (distance) C4'-P energy: -35.340
bonds (distance) P-C4' energy: -30.825
flat angles C4'-P-C4' energy: -33.159
flat angles P-C4'-P energy: -17.184
tors. eta vs tors. theta energy: -43.661
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: 3
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -482.023697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.023697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.715085 (E_RNA)
where:
Base-Base interactions energy: -327.438
where: short stacking energy: -131.957
Base-Backbone interact. energy: -0.455
local terms energy: -154.821868
where:
bonds (distance) C4'-P energy: -31.027
bonds (distance) P-C4' energy: -32.661
flat angles C4'-P-C4' energy: -32.788
flat angles P-C4'-P energy: -25.380
tors. eta vs tors. theta energy: -32.965
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: 2
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -482.613447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.613447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.739647 (E_RNA)
where:
Base-Base interactions energy: -330.506
where: short stacking energy: -134.375
Base-Backbone interact. energy: -0.113
local terms energy: -153.120342
where:
bonds (distance) C4'-P energy: -27.782
bonds (distance) P-C4' energy: -36.650
flat angles C4'-P-C4' energy: -31.987
flat angles P-C4'-P energy: -21.164
tors. eta vs tors. theta energy: -35.537
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: 8
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -459.168499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.168499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.004644 (E_RNA)
where:
Base-Base interactions energy: -325.414
where: short stacking energy: -133.092
Base-Backbone interact. energy: -0.317
local terms energy: -134.273909
where:
bonds (distance) C4'-P energy: -23.858
bonds (distance) P-C4' energy: -20.961
flat angles C4'-P-C4' energy: -34.050
flat angles P-C4'-P energy: -16.342
tors. eta vs tors. theta energy: -39.064
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: 1
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -458.668424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.668424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.264194 (E_RNA)
where:
Base-Base interactions energy: -313.568
where: short stacking energy: -122.738
Base-Backbone interact. energy: -0.031
local terms energy: -145.664892
where:
bonds (distance) C4'-P energy: -29.526
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -26.530
flat angles P-C4'-P energy: -29.268
tors. eta vs tors. theta energy: -34.010
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -427.006766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.006766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.122385 (E_RNA)
where:
Base-Base interactions energy: -284.598
where: short stacking energy: -122.020
Base-Backbone interact. energy: -0.262
local terms energy: -143.262383
where:
bonds (distance) C4'-P energy: -25.388
bonds (distance) P-C4' energy: -29.171
flat angles C4'-P-C4' energy: -28.249
flat angles P-C4'-P energy: -24.728
tors. eta vs tors. theta energy: -35.726
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: 5
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -571.714239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.714239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.117508 (E_RNA)
where:
Base-Base interactions energy: -384.357
where: short stacking energy: -158.910
Base-Backbone interact. energy: -0.681
local terms energy: -187.079270
where:
bonds (distance) C4'-P energy: -32.460
bonds (distance) P-C4' energy: -38.132
flat angles C4'-P-C4' energy: -38.698
flat angles P-C4'-P energy: -30.381
tors. eta vs tors. theta energy: -47.409
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -542.061316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.061316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.361480 (E_RNA)
where:
Base-Base interactions energy: -362.128
where: short stacking energy: -166.833
Base-Backbone interact. energy: -0.277
local terms energy: -180.956448
where:
bonds (distance) C4'-P energy: -37.178
bonds (distance) P-C4' energy: -31.129
flat angles C4'-P-C4' energy: -40.222
flat angles P-C4'-P energy: -24.630
tors. eta vs tors. theta energy: -47.798
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: 3, replica: 7
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -527.396205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.396205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.861668 (E_RNA)
where:
Base-Base interactions energy: -365.182
where: short stacking energy: -162.010
Base-Backbone interact. energy: 0.340
local terms energy: -163.020356
where:
bonds (distance) C4'-P energy: -23.257
bonds (distance) P-C4' energy: -29.882
flat angles C4'-P-C4' energy: -40.833
flat angles P-C4'-P energy: -22.369
tors. eta vs tors. theta energy: -46.680
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -509.476420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.476420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.278503 (E_RNA)
where:
Base-Base interactions energy: -333.544
where: short stacking energy: -146.991
Base-Backbone interact. energy: -0.219
local terms energy: -176.515108
where:
bonds (distance) C4'-P energy: -37.770
bonds (distance) P-C4' energy: -33.099
flat angles C4'-P-C4' energy: -38.563
flat angles P-C4'-P energy: -21.971
tors. eta vs tors. theta energy: -45.112
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: 4
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -521.783723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.783723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.628488 (E_RNA)
where:
Base-Base interactions energy: -359.314
where: short stacking energy: -155.990
Base-Backbone interact. energy: -0.763
local terms energy: -162.551628
where:
bonds (distance) C4'-P energy: -28.399
bonds (distance) P-C4' energy: -28.720
flat angles C4'-P-C4' energy: -38.223
flat angles P-C4'-P energy: -19.713
tors. eta vs tors. theta energy: -47.498
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -487.244175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.244175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.655138 (E_RNA)
where:
Base-Base interactions energy: -334.257
where: short stacking energy: -146.099
Base-Backbone interact. energy: -0.502
local terms energy: -152.896085
where:
bonds (distance) C4'-P energy: -23.290
bonds (distance) P-C4' energy: -34.481
flat angles C4'-P-C4' energy: -30.128
flat angles P-C4'-P energy: -20.281
tors. eta vs tors. theta energy: -44.717
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: 7, replica: 3
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -485.755040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.755040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.884873 (E_RNA)
where:
Base-Base interactions energy: -335.443
where: short stacking energy: -134.151
Base-Backbone interact. energy: -0.793
local terms energy: -150.648786
where:
bonds (distance) C4'-P energy: -32.875
bonds (distance) P-C4' energy: -32.875
flat angles C4'-P-C4' energy: -27.692
flat angles P-C4'-P energy: -18.189
tors. eta vs tors. theta energy: -39.018
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -471.293421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.293421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.243255 (E_RNA)
where:
Base-Base interactions energy: -329.292
where: short stacking energy: -135.487
Base-Backbone interact. energy: -0.016
local terms energy: -142.935401
where:
bonds (distance) C4'-P energy: -29.661
bonds (distance) P-C4' energy: -24.895
flat angles C4'-P-C4' energy: -26.935
flat angles P-C4'-P energy: -19.976
tors. eta vs tors. theta energy: -41.469
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: 9, replica: 8
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -453.652568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.652568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.636782 (E_RNA)
where:
Base-Base interactions energy: -314.495
where: short stacking energy: -112.638
Base-Backbone interact. energy: 0.380
local terms energy: -140.521421
where:
bonds (distance) C4'-P energy: -22.083
bonds (distance) P-C4' energy: -28.003
flat angles C4'-P-C4' energy: -34.483
flat angles P-C4'-P energy: -16.697
tors. eta vs tors. theta energy: -39.256
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: 10, replica: 9
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -430.387157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.387157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.236903 (E_RNA)
where:
Base-Base interactions energy: -290.795
where: short stacking energy: -117.456
Base-Backbone interact. energy: -0.132
local terms energy: -140.309465
where:
bonds (distance) C4'-P energy: -20.695
bonds (distance) P-C4' energy: -32.254
flat angles C4'-P-C4' energy: -33.569
flat angles P-C4'-P energy: -21.853
tors. eta vs tors. theta energy: -31.938
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: 5
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -565.539072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.539072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.304038 (E_RNA)
where:
Base-Base interactions energy: -391.360
where: short stacking energy: -162.557
Base-Backbone interact. energy: -1.102
local terms energy: -173.842569
where:
bonds (distance) C4'-P energy: -35.102
bonds (distance) P-C4' energy: -36.419
flat angles C4'-P-C4' energy: -34.663
flat angles P-C4'-P energy: -18.589
tors. eta vs tors. theta energy: -49.069
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -537.117108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.117108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.521287 (E_RNA)
where:
Base-Base interactions energy: -373.001
where: short stacking energy: -151.003
Base-Backbone interact. energy: 1.282
local terms energy: -165.802026
where:
bonds (distance) C4'-P energy: -30.820
bonds (distance) P-C4' energy: -30.360
flat angles C4'-P-C4' energy: -37.488
flat angles P-C4'-P energy: -17.282
tors. eta vs tors. theta energy: -49.852
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -513.433361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.433361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.599457 (E_RNA)
where:
Base-Base interactions energy: -354.287
where: short stacking energy: -144.067
Base-Backbone interact. energy: 1.961
local terms energy: -161.273579
where:
bonds (distance) C4'-P energy: -26.837
bonds (distance) P-C4' energy: -32.452
flat angles C4'-P-C4' energy: -36.039
flat angles P-C4'-P energy: -22.776
tors. eta vs tors. theta energy: -43.170
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: 10
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -496.883717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.883717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.917812 (E_RNA)
where:
Base-Base interactions energy: -341.513
where: short stacking energy: -137.139
Base-Backbone interact. energy: 1.462
local terms energy: -157.866315
where:
bonds (distance) C4'-P energy: -31.642
bonds (distance) P-C4' energy: -32.240
flat angles C4'-P-C4' energy: -26.954
flat angles P-C4'-P energy: -28.580
tors. eta vs tors. theta energy: -38.450
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: 5, replica: 4
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -506.023245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.023245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.522290 (E_RNA)
where:
Base-Base interactions energy: -341.859
where: short stacking energy: -140.604
Base-Backbone interact. energy: 1.253
local terms energy: -165.916108
where:
bonds (distance) C4'-P energy: -37.692
bonds (distance) P-C4' energy: -29.774
flat angles C4'-P-C4' energy: -34.760
flat angles P-C4'-P energy: -23.796
tors. eta vs tors. theta energy: -39.894
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: 2
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -488.307868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.307868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.061756 (E_RNA)
where:
Base-Base interactions energy: -332.096
where: short stacking energy: -130.175
Base-Backbone interact. energy: -0.800
local terms energy: -156.165686
where:
bonds (distance) C4'-P energy: -27.843
bonds (distance) P-C4' energy: -30.107
flat angles C4'-P-C4' energy: -35.257
flat angles P-C4'-P energy: -22.238
tors. eta vs tors. theta energy: -40.720
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -482.863637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.863637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.594341 (E_RNA)
where:
Base-Base interactions energy: -327.104
where: short stacking energy: -130.672
Base-Backbone interact. energy: -0.787
local terms energy: -155.703487
where:
bonds (distance) C4'-P energy: -28.762
bonds (distance) P-C4' energy: -30.792
flat angles C4'-P-C4' energy: -35.342
flat angles P-C4'-P energy: -17.303
tors. eta vs tors. theta energy: -43.504
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -471.137406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.137406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.391896 (E_RNA)
where:
Base-Base interactions energy: -312.918
where: short stacking energy: -133.838
Base-Backbone interact. energy: -0.913
local terms energy: -157.560531
where:
bonds (distance) C4'-P energy: -29.558
bonds (distance) P-C4' energy: -27.365
flat angles C4'-P-C4' energy: -35.317
flat angles P-C4'-P energy: -26.525
tors. eta vs tors. theta energy: -38.797
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: 8
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -467.161381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.161381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.639464 (E_RNA)
where:
Base-Base interactions energy: -316.564
where: short stacking energy: -128.694
Base-Backbone interact. energy: 2.693
local terms energy: -153.769020
where:
bonds (distance) C4'-P energy: -30.492
bonds (distance) P-C4' energy: -35.465
flat angles C4'-P-C4' energy: -30.265
flat angles P-C4'-P energy: -19.320
tors. eta vs tors. theta energy: -38.226
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: 9
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -441.917356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.917356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.648422 (E_RNA)
where:
Base-Base interactions energy: -304.393
where: short stacking energy: -133.208
Base-Backbone interact. energy: -0.286
local terms energy: -139.969272
where:
bonds (distance) C4'-P energy: -22.004
bonds (distance) P-C4' energy: -26.651
flat angles C4'-P-C4' energy: -36.312
flat angles P-C4'-P energy: -19.582
tors. eta vs tors. theta energy: -35.420
Dist. restrs. and SS energy: 2.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -570.922321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.922321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.312027 (E_RNA)
where:
Base-Base interactions energy: -390.782
where: short stacking energy: -163.048
Base-Backbone interact. energy: -0.998
local terms energy: -179.531534
where:
bonds (distance) C4'-P energy: -37.006
bonds (distance) P-C4' energy: -34.248
flat angles C4'-P-C4' energy: -35.807
flat angles P-C4'-P energy: -20.897
tors. eta vs tors. theta energy: -51.573
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -537.784797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.784797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.982977 (E_RNA)
where:
Base-Base interactions energy: -350.345
where: short stacking energy: -162.899
Base-Backbone interact. energy: -0.017
local terms energy: -187.620266
where:
bonds (distance) C4'-P energy: -35.278
bonds (distance) P-C4' energy: -35.139
flat angles C4'-P-C4' energy: -36.412
flat angles P-C4'-P energy: -31.167
tors. eta vs tors. theta energy: -49.625
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -513.801467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.801467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.422063 (E_RNA)
where:
Base-Base interactions energy: -343.159
where: short stacking energy: -148.912
Base-Backbone interact. energy: -0.275
local terms energy: -170.987866
where:
bonds (distance) C4'-P energy: -29.703
bonds (distance) P-C4' energy: -34.230
flat angles C4'-P-C4' energy: -33.797
flat angles P-C4'-P energy: -25.510
tors. eta vs tors. theta energy: -47.748
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: 4
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -532.622494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.622494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.582135 (E_RNA)
where:
Base-Base interactions energy: -367.896
where: short stacking energy: -146.503
Base-Backbone interact. energy: 0.809
local terms energy: -166.494818
where:
bonds (distance) C4'-P energy: -33.227
bonds (distance) P-C4' energy: -33.325
flat angles C4'-P-C4' energy: -33.510
flat angles P-C4'-P energy: -24.420
tors. eta vs tors. theta energy: -42.012
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: 221
Temperature: 1.100000
Total energy: -486.242101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.242101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.812749 (E_RNA)
where:
Base-Base interactions energy: -332.371
where: short stacking energy: -137.350
Base-Backbone interact. energy: 2.547
local terms energy: -156.988717
where:
bonds (distance) C4'-P energy: -30.976
bonds (distance) P-C4' energy: -33.458
flat angles C4'-P-C4' energy: -34.918
flat angles P-C4'-P energy: -16.664
tors. eta vs tors. theta energy: -40.973
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: 221
Temperature: 1.150000
Total energy: -485.356781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.356781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.115280 (E_RNA)
where:
Base-Base interactions energy: -330.959
where: short stacking energy: -133.902
Base-Backbone interact. energy: -0.738
local terms energy: -154.418630
where:
bonds (distance) C4'-P energy: -26.564
bonds (distance) P-C4' energy: -32.635
flat angles C4'-P-C4' energy: -30.868
flat angles P-C4'-P energy: -24.207
tors. eta vs tors. theta energy: -40.145
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -488.925664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.925664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.872070 (E_RNA)
where:
Base-Base interactions energy: -335.727
where: short stacking energy: -124.940
Base-Backbone interact. energy: -0.334
local terms energy: -153.811344
where:
bonds (distance) C4'-P energy: -25.703
bonds (distance) P-C4' energy: -34.190
flat angles C4'-P-C4' energy: -37.060
flat angles P-C4'-P energy: -20.553
tors. eta vs tors. theta energy: -36.305
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -457.454551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.454551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.253920 (E_RNA)
where:
Base-Base interactions energy: -316.391
where: short stacking energy: -127.488
Base-Backbone interact. energy: 1.416
local terms energy: -143.279106
where:
bonds (distance) C4'-P energy: -13.700
bonds (distance) P-C4' energy: -33.776
flat angles C4'-P-C4' energy: -33.125
flat angles P-C4'-P energy: -24.559
tors. eta vs tors. theta energy: -38.119
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -443.465673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.465673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.036142 (E_RNA)
where:
Base-Base interactions energy: -311.036
where: short stacking energy: -114.508
Base-Backbone interact. energy: -1.290
local terms energy: -131.710990
where:
bonds (distance) C4'-P energy: -20.211
bonds (distance) P-C4' energy: -24.568
flat angles C4'-P-C4' energy: -29.767
flat angles P-C4'-P energy: -24.493
tors. eta vs tors. theta energy: -32.673
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: 9
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -440.499440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.499440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.827526 (E_RNA)
where:
Base-Base interactions energy: -302.436
where: short stacking energy: -115.285
Base-Backbone interact. energy: -0.286
local terms energy: -138.105381
where:
bonds (distance) C4'-P energy: -26.216
bonds (distance) P-C4' energy: -32.032
flat angles C4'-P-C4' energy: -26.999
flat angles P-C4'-P energy: -15.592
tors. eta vs tors. theta energy: -37.266
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -560.259922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.259922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.699577 (E_RNA)
where:
Base-Base interactions energy: -380.530
where: short stacking energy: -165.163
Base-Backbone interact. energy: -0.524
local terms energy: -179.645633
where:
bonds (distance) C4'-P energy: -35.120
bonds (distance) P-C4' energy: -35.518
flat angles C4'-P-C4' energy: -36.429
flat angles P-C4'-P energy: -25.901
tors. eta vs tors. theta energy: -46.678
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: 5
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -547.628532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.628532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.982141 (E_RNA)
where:
Base-Base interactions energy: -375.353
where: short stacking energy: -138.994
Base-Backbone interact. energy: -1.304
local terms energy: -172.324577
where:
bonds (distance) C4'-P energy: -33.347
bonds (distance) P-C4' energy: -26.473
flat angles C4'-P-C4' energy: -36.595
flat angles P-C4'-P energy: -26.759
tors. eta vs tors. theta energy: -49.150
Dist. restrs. and SS energy: 1.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -513.829316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.829316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.431731 (E_RNA)
where:
Base-Base interactions energy: -349.639
where: short stacking energy: -146.947
Base-Backbone interact. energy: -0.112
local terms energy: -164.680615
where:
bonds (distance) C4'-P energy: -36.623
bonds (distance) P-C4' energy: -33.985
flat angles C4'-P-C4' energy: -31.250
flat angles P-C4'-P energy: -21.619
tors. eta vs tors. theta energy: -41.204
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: 4
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -527.871720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.871720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.126995 (E_RNA)
where:
Base-Base interactions energy: -354.720
where: short stacking energy: -153.556
Base-Backbone interact. energy: -0.673
local terms energy: -172.734564
where:
bonds (distance) C4'-P energy: -36.131
bonds (distance) P-C4' energy: -36.096
flat angles C4'-P-C4' energy: -35.070
flat angles P-C4'-P energy: -22.801
tors. eta vs tors. theta energy: -42.637
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: 10
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -487.734125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.734125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.287149 (E_RNA)
where:
Base-Base interactions energy: -336.604
where: short stacking energy: -142.742
Base-Backbone interact. energy: -0.036
local terms energy: -151.647687
where:
bonds (distance) C4'-P energy: -29.206
bonds (distance) P-C4' energy: -30.224
flat angles C4'-P-C4' energy: -30.558
flat angles P-C4'-P energy: -24.711
tors. eta vs tors. theta energy: -36.949
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -489.738845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.738845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.643015 (E_RNA)
where:
Base-Base interactions energy: -332.373
where: short stacking energy: -129.409
Base-Backbone interact. energy: -0.163
local terms energy: -158.106674
where:
bonds (distance) C4'-P energy: -26.824
bonds (distance) P-C4' energy: -33.964
flat angles C4'-P-C4' energy: -35.803
flat angles P-C4'-P energy: -21.671
tors. eta vs tors. theta energy: -39.846
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: 7, replica: 8
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -470.592984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.592984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.349041 (E_RNA)
where:
Base-Base interactions energy: -327.081
where: short stacking energy: -130.501
Base-Backbone interact. energy: -0.234
local terms energy: -144.033499
where:
bonds (distance) C4'-P energy: -31.971
bonds (distance) P-C4' energy: -27.420
flat angles C4'-P-C4' energy: -29.857
flat angles P-C4'-P energy: -20.500
tors. eta vs tors. theta energy: -34.285
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: 2
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -479.374893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.374893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.835503 (E_RNA)
where:
Base-Base interactions energy: -319.530
where: short stacking energy: -125.846
Base-Backbone interact. energy: -0.616
local terms energy: -159.689632
where:
bonds (distance) C4'-P energy: -30.104
bonds (distance) P-C4' energy: -35.249
flat angles C4'-P-C4' energy: -30.786
flat angles P-C4'-P energy: -26.562
tors. eta vs tors. theta energy: -36.989
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -449.086621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.086621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.931693 (E_RNA)
where:
Base-Base interactions energy: -311.698
where: short stacking energy: -121.055
Base-Backbone interact. energy: -0.713
local terms energy: -137.521396
where:
bonds (distance) C4'-P energy: -24.845
bonds (distance) P-C4' energy: -25.702
flat angles C4'-P-C4' energy: -34.071
flat angles P-C4'-P energy: -12.891
tors. eta vs tors. theta energy: -40.013
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -452.702807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.702807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.380804 (E_RNA)
where:
Base-Base interactions energy: -314.905
where: short stacking energy: -127.687
Base-Backbone interact. energy: -0.563
local terms energy: -137.912899
where:
bonds (distance) C4'-P energy: -20.465
bonds (distance) P-C4' energy: -31.714
flat angles C4'-P-C4' energy: -32.335
flat angles P-C4'-P energy: -15.123
tors. eta vs tors. theta energy: -38.276
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -557.361555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.361555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.639989 (E_RNA)
where:
Base-Base interactions energy: -383.431
where: short stacking energy: -163.879
Base-Backbone interact. energy: -0.622
local terms energy: -173.587080
where:
bonds (distance) C4'-P energy: -28.516
bonds (distance) P-C4' energy: -31.972
flat angles C4'-P-C4' energy: -35.698
flat angles P-C4'-P energy: -27.232
tors. eta vs tors. theta energy: -50.169
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -558.239492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.239492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.440535 (E_RNA)
where:
Base-Base interactions energy: -385.139
where: short stacking energy: -158.938
Base-Backbone interact. energy: -0.343
local terms energy: -172.959229
where:
bonds (distance) C4'-P energy: -32.744
bonds (distance) P-C4' energy: -32.348
flat angles C4'-P-C4' energy: -36.462
flat angles P-C4'-P energy: -21.889
tors. eta vs tors. theta energy: -49.517
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -520.498014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.498014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.820203 (E_RNA)
where:
Base-Base interactions energy: -359.682
where: short stacking energy: -146.965
Base-Backbone interact. energy: -0.124
local terms energy: -162.014138
where:
bonds (distance) C4'-P energy: -36.831
bonds (distance) P-C4' energy: -29.450
flat angles C4'-P-C4' energy: -29.104
flat angles P-C4'-P energy: -19.420
tors. eta vs tors. theta energy: -47.209
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -525.020828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.020828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.854595 (E_RNA)
where:
Base-Base interactions energy: -368.576
where: short stacking energy: -154.428
Base-Backbone interact. energy: -0.946
local terms energy: -156.333084
where:
bonds (distance) C4'-P energy: -32.305
bonds (distance) P-C4' energy: -27.128
flat angles C4'-P-C4' energy: -27.757
flat angles P-C4'-P energy: -23.077
tors. eta vs tors. theta energy: -46.065
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: 5, replica: 10
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -489.635664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.635664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.921829 (E_RNA)
where:
Base-Base interactions energy: -341.885
where: short stacking energy: -139.747
Base-Backbone interact. energy: -0.135
local terms energy: -147.901817
where:
bonds (distance) C4'-P energy: -30.261
bonds (distance) P-C4' energy: -30.496
flat angles C4'-P-C4' energy: -29.000
flat angles P-C4'-P energy: -19.110
tors. eta vs tors. theta energy: -39.035
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: 8
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -474.340774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.340774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.220437 (E_RNA)
where:
Base-Base interactions energy: -327.210
where: short stacking energy: -139.773
Base-Backbone interact. energy: -0.322
local terms energy: -147.689045
where:
bonds (distance) C4'-P energy: -28.471
bonds (distance) P-C4' energy: -24.934
flat angles C4'-P-C4' energy: -32.743
flat angles P-C4'-P energy: -25.233
tors. eta vs tors. theta energy: -36.308
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -478.309405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.309405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.988661 (E_RNA)
where:
Base-Base interactions energy: -334.422
where: short stacking energy: -135.255
Base-Backbone interact. energy: -0.560
local terms energy: -144.006413
where:
bonds (distance) C4'-P energy: -24.404
bonds (distance) P-C4' energy: -25.805
flat angles C4'-P-C4' energy: -36.667
flat angles P-C4'-P energy: -16.862
tors. eta vs tors. theta energy: -40.268
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: 9
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -437.759885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.759885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.932714 (E_RNA)
where:
Base-Base interactions energy: -308.118
where: short stacking energy: -104.250
Base-Backbone interact. energy: -0.708
local terms energy: -129.106797
where:
bonds (distance) C4'-P energy: -23.398
bonds (distance) P-C4' energy: -34.171
flat angles C4'-P-C4' energy: -25.455
flat angles P-C4'-P energy: -16.405
tors. eta vs tors. theta energy: -29.677
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: 9, replica: 2
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -451.274358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.274358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.805663 (E_RNA)
where:
Base-Base interactions energy: -328.884
where: short stacking energy: -132.712
Base-Backbone interact. energy: -0.171
local terms energy: -122.750410
where:
bonds (distance) C4'-P energy: -20.814
bonds (distance) P-C4' energy: -23.798
flat angles C4'-P-C4' energy: -31.652
flat angles P-C4'-P energy: -13.314
tors. eta vs tors. theta energy: -33.172
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -440.124535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.124535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.807383 (E_RNA)
where:
Base-Base interactions energy: -302.362
where: short stacking energy: -112.106
Base-Backbone interact. energy: -0.173
local terms energy: -138.272481
where:
bonds (distance) C4'-P energy: -31.275
bonds (distance) P-C4' energy: -37.462
flat angles C4'-P-C4' energy: -26.454
flat angles P-C4'-P energy: -7.018
tors. eta vs tors. theta energy: -36.063
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: 5
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -562.541585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.541585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.380340 (E_RNA)
where:
Base-Base interactions energy: -395.102
where: short stacking energy: -162.152
Base-Backbone interact. energy: -0.899
local terms energy: -167.379195
where:
bonds (distance) C4'-P energy: -29.650
bonds (distance) P-C4' energy: -33.779
flat angles C4'-P-C4' energy: -27.337
flat angles P-C4'-P energy: -28.597
tors. eta vs tors. theta energy: -48.017
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: 2, replica: 7
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -554.364460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.364460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.634147 (E_RNA)
where:
Base-Base interactions energy: -383.372
where: short stacking energy: -162.000
Base-Backbone interact. energy: -0.583
local terms energy: -170.679262
where:
bonds (distance) C4'-P energy: -28.038
bonds (distance) P-C4' energy: -32.179
flat angles C4'-P-C4' energy: -31.851
flat angles P-C4'-P energy: -25.938
tors. eta vs tors. theta energy: -52.674
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -512.763871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.763871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.236664 (E_RNA)
where:
Base-Base interactions energy: -343.281
where: short stacking energy: -150.092
Base-Backbone interact. energy: 0.965
local terms energy: -170.920091
where:
bonds (distance) C4'-P energy: -37.259
bonds (distance) P-C4' energy: -32.523
flat angles C4'-P-C4' energy: -30.032
flat angles P-C4'-P energy: -25.062
tors. eta vs tors. theta energy: -46.045
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -519.209400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.209400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.576855 (E_RNA)
where:
Base-Base interactions energy: -354.772
where: short stacking energy: -139.358
Base-Backbone interact. energy: -0.532
local terms energy: -164.272444
where:
bonds (distance) C4'-P energy: -30.290
bonds (distance) P-C4' energy: -31.242
flat angles C4'-P-C4' energy: -36.324
flat angles P-C4'-P energy: -21.587
tors. eta vs tors. theta energy: -44.829
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: 10
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -489.004620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.004620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.880076 (E_RNA)
where:
Base-Base interactions energy: -335.712
where: short stacking energy: -136.259
Base-Backbone interact. energy: 0.319
local terms energy: -154.487223
where:
bonds (distance) C4'-P energy: -23.406
bonds (distance) P-C4' energy: -33.483
flat angles C4'-P-C4' energy: -28.370
flat angles P-C4'-P energy: -26.892
tors. eta vs tors. theta energy: -42.336
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: 6, replica: 8
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -484.612215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.612215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.947445 (E_RNA)
where:
Base-Base interactions energy: -324.797
where: short stacking energy: -124.763
Base-Backbone interact. energy: -0.527
local terms energy: -159.623910
where:
bonds (distance) C4'-P energy: -36.285
bonds (distance) P-C4' energy: -27.334
flat angles C4'-P-C4' energy: -31.990
flat angles P-C4'-P energy: -25.344
tors. eta vs tors. theta energy: -38.670
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: 9
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -461.438281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.438281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.658304 (E_RNA)
where:
Base-Base interactions energy: -330.169
where: short stacking energy: -135.742
Base-Backbone interact. energy: 0.765
local terms energy: -133.254002
where:
bonds (distance) C4'-P energy: -27.100
bonds (distance) P-C4' energy: -22.635
flat angles C4'-P-C4' energy: -33.085
flat angles P-C4'-P energy: -14.244
tors. eta vs tors. theta energy: -36.189
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -465.102015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.102015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.344182 (E_RNA)
where:
Base-Base interactions energy: -320.168
where: short stacking energy: -122.717
Base-Backbone interact. energy: -0.361
local terms energy: -145.815744
where:
bonds (distance) C4'-P energy: -30.347
bonds (distance) P-C4' energy: -30.693
flat angles C4'-P-C4' energy: -27.309
flat angles P-C4'-P energy: -23.785
tors. eta vs tors. theta energy: -33.682
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -468.992179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.992179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.259548 (E_RNA)
where:
Base-Base interactions energy: -326.054
where: short stacking energy: -125.105
Base-Backbone interact. energy: -0.371
local terms energy: -142.834460
where:
bonds (distance) C4'-P energy: -25.793
bonds (distance) P-C4' energy: -28.826
flat angles C4'-P-C4' energy: -26.961
flat angles P-C4'-P energy: -25.447
tors. eta vs tors. theta energy: -35.808
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: 10, replica: 2
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -443.431619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.431619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.132862 (E_RNA)
where:
Base-Base interactions energy: -305.305
where: short stacking energy: -123.361
Base-Backbone interact. energy: 0.772
local terms energy: -139.599021
where:
bonds (distance) C4'-P energy: -24.863
bonds (distance) P-C4' energy: -30.099
flat angles C4'-P-C4' energy: -28.983
flat angles P-C4'-P energy: -18.262
tors. eta vs tors. theta energy: -37.392
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: 1, replica: 5
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -568.006578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.006578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.480775 (E_RNA)
where:
Base-Base interactions energy: -390.977
where: short stacking energy: -166.825
Base-Backbone interact. energy: -1.017
local terms energy: -176.486340
where:
bonds (distance) C4'-P energy: -31.269
bonds (distance) P-C4' energy: -27.963
flat angles C4'-P-C4' energy: -35.224
flat angles P-C4'-P energy: -25.019
tors. eta vs tors. theta energy: -57.011
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: 2, replica: 7
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -559.021056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.021056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.920440 (E_RNA)
where:
Base-Base interactions energy: -398.644
where: short stacking energy: -159.491
Base-Backbone interact. energy: -0.232
local terms energy: -161.044275
where:
bonds (distance) C4'-P energy: -29.287
bonds (distance) P-C4' energy: -27.419
flat angles C4'-P-C4' energy: -37.748
flat angles P-C4'-P energy: -19.946
tors. eta vs tors. theta energy: -46.645
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: 3, replica: 6
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -542.220888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.220888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.325730 (E_RNA)
where:
Base-Base interactions energy: -365.959
where: short stacking energy: -161.227
Base-Backbone interact. energy: -0.364
local terms energy: -177.003372
where:
bonds (distance) C4'-P energy: -34.107
bonds (distance) P-C4' energy: -40.026
flat angles C4'-P-C4' energy: -37.174
flat angles P-C4'-P energy: -14.410
tors. eta vs tors. theta energy: -51.287
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: 4, replica: 4
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -512.290145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.290145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.977058 (E_RNA)
where:
Base-Base interactions energy: -349.513
where: short stacking energy: -144.000
Base-Backbone interact. energy: -0.191
local terms energy: -163.273428
where:
bonds (distance) C4'-P energy: -31.118
bonds (distance) P-C4' energy: -38.857
flat angles C4'-P-C4' energy: -25.664
flat angles P-C4'-P energy: -25.974
tors. eta vs tors. theta energy: -41.660
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -506.295199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.295199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.941574 (E_RNA)
where:
Base-Base interactions energy: -341.142
where: short stacking energy: -132.236
Base-Backbone interact. energy: -0.554
local terms energy: -165.245988
where:
bonds (distance) C4'-P energy: -31.192
bonds (distance) P-C4' energy: -30.162
flat angles C4'-P-C4' energy: -36.474
flat angles P-C4'-P energy: -25.347
tors. eta vs tors. theta energy: -42.072
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -475.384351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.384351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.591921 (E_RNA)
where:
Base-Base interactions energy: -325.239
where: short stacking energy: -139.183
Base-Backbone interact. energy: -0.204
local terms energy: -150.148046
where:
bonds (distance) C4'-P energy: -32.487
bonds (distance) P-C4' energy: -28.302
flat angles C4'-P-C4' energy: -30.485
flat angles P-C4'-P energy: -16.600
tors. eta vs tors. theta energy: -42.274
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -472.084081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.084081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.162491 (E_RNA)
where:
Base-Base interactions energy: -326.297
where: short stacking energy: -137.810
Base-Backbone interact. energy: 0.377
local terms energy: -147.241813
where:
bonds (distance) C4'-P energy: -29.515
bonds (distance) P-C4' energy: -30.749
flat angles C4'-P-C4' energy: -25.334
flat angles P-C4'-P energy: -18.255
tors. eta vs tors. theta energy: -43.390
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -454.381117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.381117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.248226 (E_RNA)
where:
Base-Base interactions energy: -330.602
where: short stacking energy: -132.975
Base-Backbone interact. energy: 1.338
local terms energy: -125.984142
where:
bonds (distance) C4'-P energy: -20.139
bonds (distance) P-C4' energy: -16.681
flat angles C4'-P-C4' energy: -36.511
flat angles P-C4'-P energy: -16.692
tors. eta vs tors. theta energy: -35.960
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: 1
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -451.464124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.464124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.129076 (E_RNA)
where:
Base-Base interactions energy: -313.853
where: short stacking energy: -125.514
Base-Backbone interact. energy: -0.568
local terms energy: -137.708654
where:
bonds (distance) C4'-P energy: -29.280
bonds (distance) P-C4' energy: -23.302
flat angles C4'-P-C4' energy: -27.446
flat angles P-C4'-P energy: -16.833
tors. eta vs tors. theta energy: -40.848
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: 10, replica: 2
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -454.626442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.626442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.602432 (E_RNA)
where:
Base-Base interactions energy: -311.094
where: short stacking energy: -129.545
Base-Backbone interact. energy: -0.068
local terms energy: -144.440519
where:
bonds (distance) C4'-P energy: -29.822
bonds (distance) P-C4' energy: -24.764
flat angles C4'-P-C4' energy: -29.372
flat angles P-C4'-P energy: -23.094
tors. eta vs tors. theta energy: -37.388
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -553.202771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.202771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.530384 (E_RNA)
where:
Base-Base interactions energy: -367.068
where: short stacking energy: -157.660
Base-Backbone interact. energy: -0.733
local terms energy: -185.729271
where:
bonds (distance) C4'-P energy: -37.137
bonds (distance) P-C4' energy: -35.882
flat angles C4'-P-C4' energy: -37.422
flat angles P-C4'-P energy: -24.522
tors. eta vs tors. theta energy: -50.766
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: 226
Temperature: 0.950000
Total energy: -563.740283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.740283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.286184 (E_RNA)
where:
Base-Base interactions energy: -394.974
where: short stacking energy: -165.558
Base-Backbone interact. energy: -1.004
local terms energy: -168.308084
where:
bonds (distance) C4'-P energy: -30.513
bonds (distance) P-C4' energy: -31.609
flat angles C4'-P-C4' energy: -35.470
flat angles P-C4'-P energy: -16.161
tors. eta vs tors. theta energy: -54.555
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: 4
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -537.576811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.576811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.852132 (E_RNA)
where:
Base-Base interactions energy: -369.928
where: short stacking energy: -142.806
Base-Backbone interact. energy: -0.366
local terms energy: -167.557996
where:
bonds (distance) C4'-P energy: -31.768
bonds (distance) P-C4' energy: -27.540
flat angles C4'-P-C4' energy: -32.568
flat angles P-C4'-P energy: -23.927
tors. eta vs tors. theta energy: -51.754
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: 6
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -511.253077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.253077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.954402 (E_RNA)
where:
Base-Base interactions energy: -347.273
where: short stacking energy: -156.114
Base-Backbone interact. energy: 0.424
local terms energy: -165.105948
where:
bonds (distance) C4'-P energy: -29.661
bonds (distance) P-C4' energy: -31.640
flat angles C4'-P-C4' energy: -31.616
flat angles P-C4'-P energy: -25.479
tors. eta vs tors. theta energy: -46.711
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -496.914108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.914108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.570820 (E_RNA)
where:
Base-Base interactions energy: -339.781
where: short stacking energy: -146.058
Base-Backbone interact. energy: -0.710
local terms energy: -157.079853
where:
bonds (distance) C4'-P energy: -28.972
bonds (distance) P-C4' energy: -31.014
flat angles C4'-P-C4' energy: -29.982
flat angles P-C4'-P energy: -21.364
tors. eta vs tors. theta energy: -45.747
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: 9
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -500.447494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.447494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.968268 (E_RNA)
where:
Base-Base interactions energy: -349.854
where: short stacking energy: -142.342
Base-Backbone interact. energy: -1.040
local terms energy: -150.073555
where:
bonds (distance) C4'-P energy: -25.139
bonds (distance) P-C4' energy: -32.449
flat angles C4'-P-C4' energy: -30.272
flat angles P-C4'-P energy: -25.353
tors. eta vs tors. theta energy: -36.861
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: 3
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -464.551649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.551649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.807863 (E_RNA)
where:
Base-Base interactions energy: -325.411
where: short stacking energy: -136.062
Base-Backbone interact. energy: -0.912
local terms energy: -138.484862
where:
bonds (distance) C4'-P energy: -22.991
bonds (distance) P-C4' energy: -15.856
flat angles C4'-P-C4' energy: -36.387
flat angles P-C4'-P energy: -20.498
tors. eta vs tors. theta energy: -42.752
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: 8
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -484.118951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.118951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.637266 (E_RNA)
where:
Base-Base interactions energy: -331.343
where: short stacking energy: -119.093
Base-Backbone interact. energy: -1.738
local terms energy: -151.555932
where:
bonds (distance) C4'-P energy: -29.583
bonds (distance) P-C4' energy: -28.987
flat angles C4'-P-C4' energy: -31.795
flat angles P-C4'-P energy: -19.211
tors. eta vs tors. theta energy: -41.979
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -463.626340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.626340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.690439 (E_RNA)
where:
Base-Base interactions energy: -316.302
where: short stacking energy: -120.421
Base-Backbone interact. energy: -0.732
local terms energy: -146.656872
where:
bonds (distance) C4'-P energy: -26.764
bonds (distance) P-C4' energy: -28.811
flat angles C4'-P-C4' energy: -32.134
flat angles P-C4'-P energy: -20.176
tors. eta vs tors. theta energy: -38.772
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: 10, replica: 2
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -444.358848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.358848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.596598 (E_RNA)
where:
Base-Base interactions energy: -313.291
where: short stacking energy: -125.987
Base-Backbone interact. energy: -0.157
local terms energy: -131.148969
where:
bonds (distance) C4'-P energy: -22.750
bonds (distance) P-C4' energy: -29.725
flat angles C4'-P-C4' energy: -29.162
flat angles P-C4'-P energy: -16.880
tors. eta vs tors. theta energy: -32.632
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -566.133290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.133290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.866078 (E_RNA)
where:
Base-Base interactions energy: -390.480
where: short stacking energy: -168.543
Base-Backbone interact. energy: -0.137
local terms energy: -176.249500
where:
bonds (distance) C4'-P energy: -36.537
bonds (distance) P-C4' energy: -36.449
flat angles C4'-P-C4' energy: -31.239
flat angles P-C4'-P energy: -22.711
tors. eta vs tors. theta energy: -49.314
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: 2, replica: 4
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -539.209601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.209601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.682754 (E_RNA)
where:
Base-Base interactions energy: -365.902
where: short stacking energy: -149.695
Base-Backbone interact. energy: -0.464
local terms energy: -173.317276
where:
bonds (distance) C4'-P energy: -27.004
bonds (distance) P-C4' energy: -36.977
flat angles C4'-P-C4' energy: -34.475
flat angles P-C4'-P energy: -26.477
tors. eta vs tors. theta energy: -48.384
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -544.839711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.839711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.132423 (E_RNA)
where:
Base-Base interactions energy: -375.557
where: short stacking energy: -157.976
Base-Backbone interact. energy: 0.768
local terms energy: -170.343339
where:
bonds (distance) C4'-P energy: -32.397
bonds (distance) P-C4' energy: -25.866
flat angles C4'-P-C4' energy: -36.909
flat angles P-C4'-P energy: -22.112
tors. eta vs tors. theta energy: -53.058
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: 4, replica: 10
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -506.953954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.953954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.084041 (E_RNA)
where:
Base-Base interactions energy: -354.276
where: short stacking energy: -154.203
Base-Backbone interact. energy: -0.025
local terms energy: -152.782693
where:
bonds (distance) C4'-P energy: -32.257
bonds (distance) P-C4' energy: -24.906
flat angles C4'-P-C4' energy: -29.448
flat angles P-C4'-P energy: -20.836
tors. eta vs tors. theta energy: -45.336
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: 6
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -503.693787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.693787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.938397 (E_RNA)
where:
Base-Base interactions energy: -356.332
where: short stacking energy: -145.788
Base-Backbone interact. energy: -0.072
local terms energy: -147.534242
where:
bonds (distance) C4'-P energy: -28.257
bonds (distance) P-C4' energy: -25.951
flat angles C4'-P-C4' energy: -35.728
flat angles P-C4'-P energy: -20.749
tors. eta vs tors. theta energy: -36.849
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: 6, replica: 9
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -482.330701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.330701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.149644 (E_RNA)
where:
Base-Base interactions energy: -334.879
where: short stacking energy: -127.705
Base-Backbone interact. energy: 0.406
local terms energy: -148.676704
where:
bonds (distance) C4'-P energy: -28.940
bonds (distance) P-C4' energy: -25.829
flat angles C4'-P-C4' energy: -35.476
flat angles P-C4'-P energy: -22.540
tors. eta vs tors. theta energy: -35.891
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -464.216864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.216864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.285947 (E_RNA)
where:
Base-Base interactions energy: -321.835
where: short stacking energy: -133.749
Base-Backbone interact. energy: -0.310
local terms energy: -143.140970
where:
bonds (distance) C4'-P energy: -31.345
bonds (distance) P-C4' energy: -23.931
flat angles C4'-P-C4' energy: -29.719
flat angles P-C4'-P energy: -18.950
tors. eta vs tors. theta energy: -39.197
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: 8, replica: 1
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -456.796228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.796228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.159716 (E_RNA)
where:
Base-Base interactions energy: -319.282
where: short stacking energy: -127.962
Base-Backbone interact. energy: 0.137
local terms energy: -138.014582
where:
bonds (distance) C4'-P energy: -28.795
bonds (distance) P-C4' energy: -24.922
flat angles C4'-P-C4' energy: -27.449
flat angles P-C4'-P energy: -17.838
tors. eta vs tors. theta energy: -39.011
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -464.695253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.695253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.150880 (E_RNA)
where:
Base-Base interactions energy: -327.264
where: short stacking energy: -138.185
Base-Backbone interact. energy: -0.245
local terms energy: -137.641710
where:
bonds (distance) C4'-P energy: -28.942
bonds (distance) P-C4' energy: -22.571
flat angles C4'-P-C4' energy: -28.987
flat angles P-C4'-P energy: -17.128
tors. eta vs tors. theta energy: -40.014
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: 10, replica: 2
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -445.569736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.569736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.365639 (E_RNA)
where:
Base-Base interactions energy: -317.923
where: short stacking energy: -128.727
Base-Backbone interact. energy: -0.542
local terms energy: -127.900742
where:
bonds (distance) C4'-P energy: -23.605
bonds (distance) P-C4' energy: -25.546
flat angles C4'-P-C4' energy: -29.463
flat angles P-C4'-P energy: -14.443
tors. eta vs tors. theta energy: -34.843
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: 1, replica: 4
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -537.291414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.291414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.566491 (E_RNA)
where:
Base-Base interactions energy: -372.526
where: short stacking energy: -143.750
Base-Backbone interact. energy: -0.733
local terms energy: -164.307578
where:
bonds (distance) C4'-P energy: -36.073
bonds (distance) P-C4' energy: -28.213
flat angles C4'-P-C4' energy: -34.833
flat angles P-C4'-P energy: -23.876
tors. eta vs tors. theta energy: -41.312
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: 7
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -554.042078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.042078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.608854 (E_RNA)
where:
Base-Base interactions energy: -386.387
where: short stacking energy: -163.194
Base-Backbone interact. energy: 1.303
local terms energy: -169.524845
where:
bonds (distance) C4'-P energy: -30.333
bonds (distance) P-C4' energy: -28.886
flat angles C4'-P-C4' energy: -41.317
flat angles P-C4'-P energy: -23.340
tors. eta vs tors. theta energy: -45.649
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -524.600104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.600104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.390947 (E_RNA)
where:
Base-Base interactions energy: -350.172
where: short stacking energy: -154.058
Base-Backbone interact. energy: 0.232
local terms energy: -175.451276
where:
bonds (distance) C4'-P energy: -23.686
bonds (distance) P-C4' energy: -37.074
flat angles C4'-P-C4' energy: -42.309
flat angles P-C4'-P energy: -28.429
tors. eta vs tors. theta energy: -43.953
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: 5
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -524.825089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.825089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.326913 (E_RNA)
where:
Base-Base interactions energy: -367.241
where: short stacking energy: -153.976
Base-Backbone interact. energy: 2.471
local terms energy: -160.556381
where:
bonds (distance) C4'-P energy: -24.044
bonds (distance) P-C4' energy: -30.138
flat angles C4'-P-C4' energy: -36.985
flat angles P-C4'-P energy: -20.136
tors. eta vs tors. theta energy: -49.253
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: 228
Temperature: 1.100000
Total energy: -485.885701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.885701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.009911 (E_RNA)
where:
Base-Base interactions energy: -332.829
where: short stacking energy: -135.660
Base-Backbone interact. energy: -0.080
local terms energy: -154.100913
where:
bonds (distance) C4'-P energy: -29.182
bonds (distance) P-C4' energy: -37.302
flat angles C4'-P-C4' energy: -30.673
flat angles P-C4'-P energy: -14.823
tors. eta vs tors. theta energy: -42.120
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: 6, replica: 9
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -497.139332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.139332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.026837 (E_RNA)
where:
Base-Base interactions energy: -345.609
where: short stacking energy: -141.098
Base-Backbone interact. energy: -0.214
local terms energy: -152.203732
where:
bonds (distance) C4'-P energy: -25.077
bonds (distance) P-C4' energy: -30.235
flat angles C4'-P-C4' energy: -35.257
flat angles P-C4'-P energy: -21.378
tors. eta vs tors. theta energy: -40.256
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: 7, replica: 3
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -450.504038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.504038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.040954 (E_RNA)
where:
Base-Base interactions energy: -319.145
where: short stacking energy: -123.115
Base-Backbone interact. energy: 0.056
local terms energy: -131.951587
where:
bonds (distance) C4'-P energy: -29.321
bonds (distance) P-C4' energy: -16.595
flat angles C4'-P-C4' energy: -24.337
flat angles P-C4'-P energy: -25.005
tors. eta vs tors. theta energy: -36.694
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: 1
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -475.614515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.614515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.422511 (E_RNA)
where:
Base-Base interactions energy: -339.030
where: short stacking energy: -143.068
Base-Backbone interact. energy: 2.485
local terms energy: -139.877753
where:
bonds (distance) C4'-P energy: -24.936
bonds (distance) P-C4' energy: -24.137
flat angles C4'-P-C4' energy: -29.512
flat angles P-C4'-P energy: -18.210
tors. eta vs tors. theta energy: -43.084
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: 8
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -434.755378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.755378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.541497 (E_RNA)
where:
Base-Base interactions energy: -290.503
where: short stacking energy: -113.248
Base-Backbone interact. energy: 1.521
local terms energy: -146.559357
where:
bonds (distance) C4'-P energy: -28.005
bonds (distance) P-C4' energy: -32.511
flat angles C4'-P-C4' energy: -32.157
flat angles P-C4'-P energy: -17.589
tors. eta vs tors. theta energy: -36.298
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -445.074196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.074196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.600050 (E_RNA)
where:
Base-Base interactions energy: -314.073
where: short stacking energy: -123.232
Base-Backbone interact. energy: 2.254
local terms energy: -133.780690
where:
bonds (distance) C4'-P energy: -24.872
bonds (distance) P-C4' energy: -32.083
flat angles C4'-P-C4' energy: -26.362
flat angles P-C4'-P energy: -12.385
tors. eta vs tors. theta energy: -38.078
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -547.145849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.145849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.354618 (E_RNA)
where:
Base-Base interactions energy: -378.319
where: short stacking energy: -157.939
Base-Backbone interact. energy: -0.609
local terms energy: -168.426706
where:
bonds (distance) C4'-P energy: -34.589
bonds (distance) P-C4' energy: -35.596
flat angles C4'-P-C4' energy: -37.442
flat angles P-C4'-P energy: -19.310
tors. eta vs tors. theta energy: -41.490
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: 7
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -545.842853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.842853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.390902 (E_RNA)
where:
Base-Base interactions energy: -373.391
where: short stacking energy: -143.017
Base-Backbone interact. energy: -1.120
local terms energy: -171.879991
where:
bonds (distance) C4'-P energy: -33.964
bonds (distance) P-C4' energy: -28.119
flat angles C4'-P-C4' energy: -39.343
flat angles P-C4'-P energy: -21.472
tors. eta vs tors. theta energy: -48.982
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: 10
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -514.632772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.632772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.610197 (E_RNA)
where:
Base-Base interactions energy: -356.546
where: short stacking energy: -148.727
Base-Backbone interact. energy: -0.127
local terms energy: -158.937766
where:
bonds (distance) C4'-P energy: -25.201
bonds (distance) P-C4' energy: -33.456
flat angles C4'-P-C4' energy: -36.105
flat angles P-C4'-P energy: -21.683
tors. eta vs tors. theta energy: -42.493
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -526.320160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.320160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.673448 (E_RNA)
where:
Base-Base interactions energy: -362.021
where: short stacking energy: -141.021
Base-Backbone interact. energy: -0.479
local terms energy: -164.172892
where:
bonds (distance) C4'-P energy: -37.666
bonds (distance) P-C4' energy: -27.911
flat angles C4'-P-C4' energy: -33.391
flat angles P-C4'-P energy: -21.285
tors. eta vs tors. theta energy: -43.920
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: 229
Temperature: 1.100000
Total energy: -498.306281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.306281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.763443 (E_RNA)
where:
Base-Base interactions energy: -338.511
where: short stacking energy: -136.701
Base-Backbone interact. energy: -0.325
local terms energy: -159.927081
where:
bonds (distance) C4'-P energy: -32.692
bonds (distance) P-C4' energy: -34.344
flat angles C4'-P-C4' energy: -28.482
flat angles P-C4'-P energy: -20.777
tors. eta vs tors. theta energy: -43.632
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -486.131417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.131417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.640086 (E_RNA)
where:
Base-Base interactions energy: -330.947
where: short stacking energy: -124.544
Base-Backbone interact. energy: -0.519
local terms energy: -155.174946
where:
bonds (distance) C4'-P energy: -28.278
bonds (distance) P-C4' energy: -30.919
flat angles C4'-P-C4' energy: -32.163
flat angles P-C4'-P energy: -19.617
tors. eta vs tors. theta energy: -44.198
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -480.013095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.013095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.505526 (E_RNA)
where:
Base-Base interactions energy: -328.938
where: short stacking energy: -132.120
Base-Backbone interact. energy: -0.535
local terms energy: -151.033390
where:
bonds (distance) C4'-P energy: -27.142
bonds (distance) P-C4' energy: -31.099
flat angles C4'-P-C4' energy: -33.047
flat angles P-C4'-P energy: -19.545
tors. eta vs tors. theta energy: -40.200
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -457.443463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.443463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.841475 (E_RNA)
where:
Base-Base interactions energy: -310.977
where: short stacking energy: -134.618
Base-Backbone interact. energy: -0.257
local terms energy: -147.606765
where:
bonds (distance) C4'-P energy: -32.124
bonds (distance) P-C4' energy: -29.363
flat angles C4'-P-C4' energy: -33.764
flat angles P-C4'-P energy: -13.592
tors. eta vs tors. theta energy: -38.764
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -462.378116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.378116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.551160 (E_RNA)
where:
Base-Base interactions energy: -342.076
where: short stacking energy: -132.713
Base-Backbone interact. energy: 1.908
local terms energy: -123.382955
where:
bonds (distance) C4'-P energy: -25.266
bonds (distance) P-C4' energy: -26.775
flat angles C4'-P-C4' energy: -20.651
flat angles P-C4'-P energy: -9.985
tors. eta vs tors. theta energy: -40.706
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -421.009199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.009199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.472419 (E_RNA)
where:
Base-Base interactions energy: -281.912
where: short stacking energy: -114.439
Base-Backbone interact. energy: 0.728
local terms energy: -141.287912
where:
bonds (distance) C4'-P energy: -15.691
bonds (distance) P-C4' energy: -33.161
flat angles C4'-P-C4' energy: -35.821
flat angles P-C4'-P energy: -22.317
tors. eta vs tors. theta energy: -34.297
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -565.956638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.956638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.328976 (E_RNA)
where:
Base-Base interactions energy: -389.418
where: short stacking energy: -166.705
Base-Backbone interact. energy: -0.307
local terms energy: -176.604121
where:
bonds (distance) C4'-P energy: -30.051
bonds (distance) P-C4' energy: -33.009
flat angles C4'-P-C4' energy: -35.442
flat angles P-C4'-P energy: -29.429
tors. eta vs tors. theta energy: -48.673
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -529.084875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.084875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.755113 (E_RNA)
where:
Base-Base interactions energy: -377.011
where: short stacking energy: -153.911
Base-Backbone interact. energy: -0.313
local terms energy: -152.431054
where:
bonds (distance) C4'-P energy: -29.997
bonds (distance) P-C4' energy: -29.868
flat angles C4'-P-C4' energy: -32.035
flat angles P-C4'-P energy: -18.778
tors. eta vs tors. theta energy: -41.753
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: 3, replica: 5
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -529.426624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.426624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.859891 (E_RNA)
where:
Base-Base interactions energy: -348.354
where: short stacking energy: -152.477
Base-Backbone interact. energy: -0.118
local terms energy: -181.388085
where:
bonds (distance) C4'-P energy: -33.631
bonds (distance) P-C4' energy: -35.047
flat angles C4'-P-C4' energy: -37.587
flat angles P-C4'-P energy: -26.299
tors. eta vs tors. theta energy: -48.824
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -508.911965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.911965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.908781 (E_RNA)
where:
Base-Base interactions energy: -352.382
where: short stacking energy: -146.099
Base-Backbone interact. energy: 0.582
local terms energy: -158.108653
where:
bonds (distance) C4'-P energy: -25.477
bonds (distance) P-C4' energy: -27.219
flat angles C4'-P-C4' energy: -39.724
flat angles P-C4'-P energy: -22.899
tors. eta vs tors. theta energy: -42.790
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -493.750656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.750656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.097039 (E_RNA)
where:
Base-Base interactions energy: -342.552
where: short stacking energy: -127.767
Base-Backbone interact. energy: -0.938
local terms energy: -150.607044
where:
bonds (distance) C4'-P energy: -28.662
bonds (distance) P-C4' energy: -31.954
flat angles C4'-P-C4' energy: -31.304
flat angles P-C4'-P energy: -20.207
tors. eta vs tors. theta energy: -38.481
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -488.631870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.631870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.371227 (E_RNA)
where:
Base-Base interactions energy: -333.272
where: short stacking energy: -142.992
Base-Backbone interact. energy: -0.171
local terms energy: -155.928828
where:
bonds (distance) C4'-P energy: -32.682
bonds (distance) P-C4' energy: -27.711
flat angles C4'-P-C4' energy: -34.722
flat angles P-C4'-P energy: -18.662
tors. eta vs tors. theta energy: -42.152
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: 7, replica: 8
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -473.539791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.539791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.220050 (E_RNA)
where:
Base-Base interactions energy: -322.345
where: short stacking energy: -134.166
Base-Backbone interact. energy: -1.139
local terms energy: -150.736424
where:
bonds (distance) C4'-P energy: -29.584
bonds (distance) P-C4' energy: -35.225
flat angles C4'-P-C4' energy: -32.215
flat angles P-C4'-P energy: -14.261
tors. eta vs tors. theta energy: -39.451
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: 9
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -467.475580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.475580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.069792 (E_RNA)
where:
Base-Base interactions energy: -329.026
where: short stacking energy: -134.443
Base-Backbone interact. energy: -0.295
local terms energy: -138.748128
where:
bonds (distance) C4'-P energy: -25.179
bonds (distance) P-C4' energy: -25.540
flat angles C4'-P-C4' energy: -33.181
flat angles P-C4'-P energy: -14.299
tors. eta vs tors. theta energy: -40.548
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -464.802302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.802302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.734085 (E_RNA)
where:
Base-Base interactions energy: -328.143
where: short stacking energy: -128.363
Base-Backbone interact. energy: 1.023
local terms energy: -138.613811
where:
bonds (distance) C4'-P energy: -24.337
bonds (distance) P-C4' energy: -21.781
flat angles C4'-P-C4' energy: -32.633
flat angles P-C4'-P energy: -22.967
tors. eta vs tors. theta energy: -36.896
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: 230
Temperature: 1.350000
Total energy: -409.205844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.205844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.330149 (E_RNA)
where:
Base-Base interactions energy: -289.636
where: short stacking energy: -120.370
Base-Backbone interact. energy: 2.404
local terms energy: -123.098998
where:
bonds (distance) C4'-P energy: -22.637
bonds (distance) P-C4' energy: -20.094
flat angles C4'-P-C4' energy: -26.986
flat angles P-C4'-P energy: -20.674
tors. eta vs tors. theta energy: -32.709
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: 7
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -566.431591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.431591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.772703 (E_RNA)
where:
Base-Base interactions energy: -389.086
where: short stacking energy: -165.822
Base-Backbone interact. energy: -0.392
local terms energy: -177.294496
where:
bonds (distance) C4'-P energy: -30.037
bonds (distance) P-C4' energy: -36.028
flat angles C4'-P-C4' energy: -36.297
flat angles P-C4'-P energy: -22.950
tors. eta vs tors. theta energy: -51.983
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: 5
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -520.420132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.420132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.186879 (E_RNA)
where:
Base-Base interactions energy: -355.431
where: short stacking energy: -156.141
Base-Backbone interact. energy: 0.791
local terms energy: -166.546688
where:
bonds (distance) C4'-P energy: -35.199
bonds (distance) P-C4' energy: -33.617
flat angles C4'-P-C4' energy: -34.946
flat angles P-C4'-P energy: -16.388
tors. eta vs tors. theta energy: -46.398
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: 231
Temperature: 1.000000
Total energy: -516.795653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.795653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.194756 (E_RNA)
where:
Base-Base interactions energy: -355.365
where: short stacking energy: -141.164
Base-Backbone interact. energy: 0.763
local terms energy: -162.591967
where:
bonds (distance) C4'-P energy: -27.333
bonds (distance) P-C4' energy: -32.414
flat angles C4'-P-C4' energy: -35.498
flat angles P-C4'-P energy: -23.604
tors. eta vs tors. theta energy: -43.741
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: 10
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -498.674388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.674388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.090285 (E_RNA)
where:
Base-Base interactions energy: -330.144
where: short stacking energy: -133.031
Base-Backbone interact. energy: 0.735
local terms energy: -169.681398
where:
bonds (distance) C4'-P energy: -31.648
bonds (distance) P-C4' energy: -35.281
flat angles C4'-P-C4' energy: -37.179
flat angles P-C4'-P energy: -24.367
tors. eta vs tors. theta energy: -41.207
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -520.186575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.186575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.881562 (E_RNA)
where:
Base-Base interactions energy: -363.278
where: short stacking energy: -154.695
Base-Backbone interact. energy: -0.140
local terms energy: -157.463472
where:
bonds (distance) C4'-P energy: -29.262
bonds (distance) P-C4' energy: -23.580
flat angles C4'-P-C4' energy: -33.613
flat angles P-C4'-P energy: -20.322
tors. eta vs tors. theta energy: -50.687
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: 6
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -485.215362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.215362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.859296 (E_RNA)
where:
Base-Base interactions energy: -339.043
where: short stacking energy: -137.416
Base-Backbone interact. energy: -0.094
local terms energy: -146.721775
where:
bonds (distance) C4'-P energy: -28.342
bonds (distance) P-C4' energy: -27.270
flat angles C4'-P-C4' energy: -31.975
flat angles P-C4'-P energy: -17.478
tors. eta vs tors. theta energy: -41.657
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: 7, replica: 8
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -489.009904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.009904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.492902 (E_RNA)
where:
Base-Base interactions energy: -341.258
where: short stacking energy: -143.844
Base-Backbone interact. energy: -0.621
local terms energy: -147.613793
where:
bonds (distance) C4'-P energy: -24.536
bonds (distance) P-C4' energy: -30.796
flat angles C4'-P-C4' energy: -30.341
flat angles P-C4'-P energy: -13.885
tors. eta vs tors. theta energy: -48.056
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: 9
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -467.199407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.199407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.714140 (E_RNA)
where:
Base-Base interactions energy: -318.263
where: short stacking energy: -119.326
Base-Backbone interact. energy: -1.227
local terms energy: -148.224088
where:
bonds (distance) C4'-P energy: -31.887
bonds (distance) P-C4' energy: -34.913
flat angles C4'-P-C4' energy: -31.628
flat angles P-C4'-P energy: -14.524
tors. eta vs tors. theta energy: -35.272
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -453.502317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.502317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.770359 (E_RNA)
where:
Base-Base interactions energy: -316.620
where: short stacking energy: -111.804
Base-Backbone interact. energy: -1.156
local terms energy: -135.993890
where:
bonds (distance) C4'-P energy: -24.895
bonds (distance) P-C4' energy: -25.526
flat angles C4'-P-C4' energy: -29.652
flat angles P-C4'-P energy: -26.290
tors. eta vs tors. theta energy: -29.631
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: 10, replica: 2
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -450.618978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.618978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.187233 (E_RNA)
where:
Base-Base interactions energy: -310.337
where: short stacking energy: -123.940
Base-Backbone interact. energy: 1.324
local terms energy: -142.174222
where:
bonds (distance) C4'-P energy: -28.203
bonds (distance) P-C4' energy: -26.997
flat angles C4'-P-C4' energy: -29.905
flat angles P-C4'-P energy: -24.733
tors. eta vs tors. theta energy: -32.336
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: 7
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -568.474403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.474403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.805782 (E_RNA)
where:
Base-Base interactions energy: -391.725
where: short stacking energy: -160.610
Base-Backbone interact. energy: -0.319
local terms energy: -176.762227
where:
bonds (distance) C4'-P energy: -29.199
bonds (distance) P-C4' energy: -35.831
flat angles C4'-P-C4' energy: -32.454
flat angles P-C4'-P energy: -27.982
tors. eta vs tors. theta energy: -51.297
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -537.051059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.051059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.637134 (E_RNA)
where:
Base-Base interactions energy: -358.862
where: short stacking energy: -151.665
Base-Backbone interact. energy: -0.450
local terms energy: -178.325286
where:
bonds (distance) C4'-P energy: -35.954
bonds (distance) P-C4' energy: -34.330
flat angles C4'-P-C4' energy: -31.819
flat angles P-C4'-P energy: -29.100
tors. eta vs tors. theta energy: -47.122
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -525.509113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.509113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.420139 (E_RNA)
where:
Base-Base interactions energy: -354.733
where: short stacking energy: -150.275
Base-Backbone interact. energy: -0.288
local terms energy: -171.399487
where:
bonds (distance) C4'-P energy: -30.487
bonds (distance) P-C4' energy: -30.209
flat angles C4'-P-C4' energy: -41.532
flat angles P-C4'-P energy: -24.698
tors. eta vs tors. theta energy: -44.473
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: 4, replica: 4
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -517.017605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.017605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.302156 (E_RNA)
where:
Base-Base interactions energy: -354.775
where: short stacking energy: -139.199
Base-Backbone interact. energy: -0.377
local terms energy: -163.150870
where:
bonds (distance) C4'-P energy: -26.428
bonds (distance) P-C4' energy: -31.014
flat angles C4'-P-C4' energy: -34.999
flat angles P-C4'-P energy: -29.434
tors. eta vs tors. theta energy: -41.275
Dist. restrs. and SS energy: 1.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -498.662055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.662055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.731713 (E_RNA)
where:
Base-Base interactions energy: -334.903
where: short stacking energy: -140.819
Base-Backbone interact. energy: -0.890
local terms energy: -163.938527
where:
bonds (distance) C4'-P energy: -32.662
bonds (distance) P-C4' energy: -34.001
flat angles C4'-P-C4' energy: -33.144
flat angles P-C4'-P energy: -21.720
tors. eta vs tors. theta energy: -42.411
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -496.071034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.071034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.540287 (E_RNA)
where:
Base-Base interactions energy: -344.283
where: short stacking energy: -141.517
Base-Backbone interact. energy: 0.437
local terms energy: -152.694087
where:
bonds (distance) C4'-P energy: -25.148
bonds (distance) P-C4' energy: -28.439
flat angles C4'-P-C4' energy: -33.047
flat angles P-C4'-P energy: -21.971
tors. eta vs tors. theta energy: -44.089
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: 8
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -477.440326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.440326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.099607 (E_RNA)
where:
Base-Base interactions energy: -331.188
where: short stacking energy: -135.895
Base-Backbone interact. energy: 2.703
local terms energy: -149.614747
where:
bonds (distance) C4'-P energy: -29.653
bonds (distance) P-C4' energy: -26.621
flat angles C4'-P-C4' energy: -33.103
flat angles P-C4'-P energy: -21.572
tors. eta vs tors. theta energy: -38.665
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -455.000213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.000213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.961449 (E_RNA)
where:
Base-Base interactions energy: -314.266
where: short stacking energy: -125.253
Base-Backbone interact. energy: -1.168
local terms energy: -140.527145
where:
bonds (distance) C4'-P energy: -31.479
bonds (distance) P-C4' energy: -25.411
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -15.818
tors. eta vs tors. theta energy: -34.822
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -449.499253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.499253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.622039 (E_RNA)
where:
Base-Base interactions energy: -322.134
where: short stacking energy: -135.687
Base-Backbone interact. energy: 1.229
local terms energy: -129.717190
where:
bonds (distance) C4'-P energy: -25.979
bonds (distance) P-C4' energy: -25.344
flat angles C4'-P-C4' energy: -29.096
flat angles P-C4'-P energy: -12.159
tors. eta vs tors. theta energy: -37.140
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -431.146680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.146680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.126546 (E_RNA)
where:
Base-Base interactions energy: -302.469
where: short stacking energy: -112.476
Base-Backbone interact. energy: -0.770
local terms energy: -128.887710
where:
bonds (distance) C4'-P energy: -28.835
bonds (distance) P-C4' energy: -32.405
flat angles C4'-P-C4' energy: -20.489
flat angles P-C4'-P energy: -10.114
tors. eta vs tors. theta energy: -37.045
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: 1, replica: 7
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -564.688296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.688296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.145783 (E_RNA)
where:
Base-Base interactions energy: -381.726
where: short stacking energy: -157.339
Base-Backbone interact. energy: -0.872
local terms energy: -182.547382
where:
bonds (distance) C4'-P energy: -32.769
bonds (distance) P-C4' energy: -32.403
flat angles C4'-P-C4' energy: -39.386
flat angles P-C4'-P energy: -26.762
tors. eta vs tors. theta energy: -51.227
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -518.294023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.294023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.910321 (E_RNA)
where:
Base-Base interactions energy: -349.481
where: short stacking energy: -147.558
Base-Backbone interact. energy: -0.435
local terms energy: -168.994855
where:
bonds (distance) C4'-P energy: -31.358
bonds (distance) P-C4' energy: -32.496
flat angles C4'-P-C4' energy: -37.595
flat angles P-C4'-P energy: -23.994
tors. eta vs tors. theta energy: -43.552
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -519.465451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.465451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.286235 (E_RNA)
where:
Base-Base interactions energy: -356.371
where: short stacking energy: -161.303
Base-Backbone interact. energy: -1.195
local terms energy: -162.719790
where:
bonds (distance) C4'-P energy: -28.492
bonds (distance) P-C4' energy: -35.027
flat angles C4'-P-C4' energy: -29.591
flat angles P-C4'-P energy: -17.533
tors. eta vs tors. theta energy: -52.077
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -494.672689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.672689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.025102 (E_RNA)
where:
Base-Base interactions energy: -342.726
where: short stacking energy: -155.721
Base-Backbone interact. energy: 2.491
local terms energy: -154.789787
where:
bonds (distance) C4'-P energy: -24.487
bonds (distance) P-C4' energy: -30.824
flat angles C4'-P-C4' energy: -35.031
flat angles P-C4'-P energy: -23.091
tors. eta vs tors. theta energy: -41.357
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: 233
Temperature: 1.100000
Total energy: -505.413944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.413944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.959969 (E_RNA)
where:
Base-Base interactions energy: -348.495
where: short stacking energy: -149.612
Base-Backbone interact. energy: -0.441
local terms energy: -157.024373
where:
bonds (distance) C4'-P energy: -30.269
bonds (distance) P-C4' energy: -25.600
flat angles C4'-P-C4' energy: -33.043
flat angles P-C4'-P energy: -20.480
tors. eta vs tors. theta energy: -47.632
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: 6, replica: 3
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -501.926262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.926262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.622015 (E_RNA)
where:
Base-Base interactions energy: -335.810
where: short stacking energy: -142.579
Base-Backbone interact. energy: -0.421
local terms energy: -166.390925
where:
bonds (distance) C4'-P energy: -28.208
bonds (distance) P-C4' energy: -31.056
flat angles C4'-P-C4' energy: -34.097
flat angles P-C4'-P energy: -27.126
tors. eta vs tors. theta energy: -45.903
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -469.781653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.781653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.729472 (E_RNA)
where:
Base-Base interactions energy: -316.974
where: short stacking energy: -133.720
Base-Backbone interact. energy: -0.923
local terms energy: -152.831805
where:
bonds (distance) C4'-P energy: -25.781
bonds (distance) P-C4' energy: -31.503
flat angles C4'-P-C4' energy: -32.989
flat angles P-C4'-P energy: -20.134
tors. eta vs tors. theta energy: -42.424
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: 1
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -445.198421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.198421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.806868 (E_RNA)
where:
Base-Base interactions energy: -317.612
where: short stacking energy: -125.441
Base-Backbone interact. energy: -1.273
local terms energy: -126.921379
where:
bonds (distance) C4'-P energy: -28.778
bonds (distance) P-C4' energy: -22.654
flat angles C4'-P-C4' energy: -28.534
flat angles P-C4'-P energy: -13.704
tors. eta vs tors. theta energy: -33.253
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: 9, replica: 9
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -454.805802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.805802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.262137 (E_RNA)
where:
Base-Base interactions energy: -323.839
where: short stacking energy: -138.348
Base-Backbone interact. energy: 0.306
local terms energy: -131.729140
where:
bonds (distance) C4'-P energy: -20.909
bonds (distance) P-C4' energy: -22.025
flat angles C4'-P-C4' energy: -31.713
flat angles P-C4'-P energy: -18.872
tors. eta vs tors. theta energy: -38.209
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: 10, replica: 2
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -430.168680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.168680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.782865 (E_RNA)
where:
Base-Base interactions energy: -297.058
where: short stacking energy: -106.804
Base-Backbone interact. energy: 0.166
local terms energy: -133.890426
where:
bonds (distance) C4'-P energy: -29.040
bonds (distance) P-C4' energy: -23.176
flat angles C4'-P-C4' energy: -30.144
flat angles P-C4'-P energy: -18.780
tors. eta vs tors. theta energy: -32.750
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: 1, replica: 7
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -558.057172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.057172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.954827 (E_RNA)
where:
Base-Base interactions energy: -386.384
where: short stacking energy: -161.199
Base-Backbone interact. energy: -0.242
local terms energy: -172.328733
where:
bonds (distance) C4'-P energy: -34.749
bonds (distance) P-C4' energy: -29.264
flat angles C4'-P-C4' energy: -38.105
flat angles P-C4'-P energy: -23.295
tors. eta vs tors. theta energy: -46.916
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: 5
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -534.837706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.837706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.397564 (E_RNA)
where:
Base-Base interactions energy: -365.604
where: short stacking energy: -153.789
Base-Backbone interact. energy: -0.414
local terms energy: -169.379778
where:
bonds (distance) C4'-P energy: -29.993
bonds (distance) P-C4' energy: -35.132
flat angles C4'-P-C4' energy: -37.641
flat angles P-C4'-P energy: -20.209
tors. eta vs tors. theta energy: -46.405
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: 6
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -504.994542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.994542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.348157 (E_RNA)
where:
Base-Base interactions energy: -342.445
where: short stacking energy: -138.106
Base-Backbone interact. energy: -0.069
local terms energy: -162.834514
where:
bonds (distance) C4'-P energy: -28.772
bonds (distance) P-C4' energy: -34.157
flat angles C4'-P-C4' energy: -30.936
flat angles P-C4'-P energy: -28.775
tors. eta vs tors. theta energy: -40.195
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -507.174217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.174217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.506573 (E_RNA)
where:
Base-Base interactions energy: -354.667
where: short stacking energy: -156.958
Base-Backbone interact. energy: -0.316
local terms energy: -152.523302
where:
bonds (distance) C4'-P energy: -26.925
bonds (distance) P-C4' energy: -24.608
flat angles C4'-P-C4' energy: -34.272
flat angles P-C4'-P energy: -18.964
tors. eta vs tors. theta energy: -47.755
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -508.202659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.202659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.599501 (E_RNA)
where:
Base-Base interactions energy: -353.417
where: short stacking energy: -144.997
Base-Backbone interact. energy: -1.129
local terms energy: -154.053903
where:
bonds (distance) C4'-P energy: -28.183
bonds (distance) P-C4' energy: -32.571
flat angles C4'-P-C4' energy: -32.842
flat angles P-C4'-P energy: -21.164
tors. eta vs tors. theta energy: -39.295
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: 3
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -485.436372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.436372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.881217 (E_RNA)
where:
Base-Base interactions energy: -331.400
where: short stacking energy: -125.650
Base-Backbone interact. energy: -1.269
local terms energy: -153.212810
where:
bonds (distance) C4'-P energy: -29.564
bonds (distance) P-C4' energy: -25.634
flat angles C4'-P-C4' energy: -38.383
flat angles P-C4'-P energy: -21.409
tors. eta vs tors. theta energy: -38.223
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -495.685857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.685857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.238568 (E_RNA)
where:
Base-Base interactions energy: -334.270
where: short stacking energy: -146.264
Base-Backbone interact. energy: 1.344
local terms energy: -163.312419
where:
bonds (distance) C4'-P energy: -30.443
bonds (distance) P-C4' energy: -34.406
flat angles C4'-P-C4' energy: -32.356
flat angles P-C4'-P energy: -20.759
tors. eta vs tors. theta energy: -45.348
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -462.656714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.656714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.983765 (E_RNA)
where:
Base-Base interactions energy: -322.704
where: short stacking energy: -122.131
Base-Backbone interact. energy: -0.459
local terms energy: -139.820908
where:
bonds (distance) C4'-P energy: -25.365
bonds (distance) P-C4' energy: -25.932
flat angles C4'-P-C4' energy: -31.248
flat angles P-C4'-P energy: -17.565
tors. eta vs tors. theta energy: -39.710
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -466.470954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.470954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.002991 (E_RNA)
where:
Base-Base interactions energy: -335.557
where: short stacking energy: -131.768
Base-Backbone interact. energy: -0.600
local terms energy: -130.845860
where:
bonds (distance) C4'-P energy: -28.398
bonds (distance) P-C4' energy: -17.439
flat angles C4'-P-C4' energy: -32.402
flat angles P-C4'-P energy: -15.484
tors. eta vs tors. theta energy: -37.123
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: 10, replica: 2
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -437.760266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.760266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.337263 (E_RNA)
where:
Base-Base interactions energy: -303.158
where: short stacking energy: -123.310
Base-Backbone interact. energy: 1.003
local terms energy: -136.182275
where:
bonds (distance) C4'-P energy: -22.708
bonds (distance) P-C4' energy: -27.884
flat angles C4'-P-C4' energy: -30.600
flat angles P-C4'-P energy: -19.621
tors. eta vs tors. theta energy: -35.369
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -571.105579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.105579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.359940 (E_RNA)
where:
Base-Base interactions energy: -387.836
where: short stacking energy: -159.024
Base-Backbone interact. energy: 3.329
local terms energy: -186.852968
where:
bonds (distance) C4'-P energy: -36.442
bonds (distance) P-C4' energy: -37.580
flat angles C4'-P-C4' energy: -35.251
flat angles P-C4'-P energy: -29.160
tors. eta vs tors. theta energy: -48.420
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: 5
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -544.633505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.633505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.192932 (E_RNA)
where:
Base-Base interactions energy: -363.922
where: short stacking energy: -157.150
Base-Backbone interact. energy: -0.114
local terms energy: -181.156572
where:
bonds (distance) C4'-P energy: -31.351
bonds (distance) P-C4' energy: -38.614
flat angles C4'-P-C4' energy: -36.037
flat angles P-C4'-P energy: -25.701
tors. eta vs tors. theta energy: -49.454
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -521.616816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.616816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.549952 (E_RNA)
where:
Base-Base interactions energy: -348.972
where: short stacking energy: -157.608
Base-Backbone interact. energy: -0.303
local terms energy: -173.274672
where:
bonds (distance) C4'-P energy: -34.707
bonds (distance) P-C4' energy: -35.025
flat angles C4'-P-C4' energy: -33.707
flat angles P-C4'-P energy: -24.676
tors. eta vs tors. theta energy: -45.159
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: 4, replica: 10
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -516.885020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.885020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.406217 (E_RNA)
where:
Base-Base interactions energy: -347.397
where: short stacking energy: -146.165
Base-Backbone interact. energy: -0.173
local terms energy: -169.836410
where:
bonds (distance) C4'-P energy: -30.462
bonds (distance) P-C4' energy: -34.728
flat angles C4'-P-C4' energy: -36.666
flat angles P-C4'-P energy: -20.159
tors. eta vs tors. theta energy: -47.820
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: 4
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -488.867792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.867792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.659915 (E_RNA)
where:
Base-Base interactions energy: -340.381
where: short stacking energy: -145.530
Base-Backbone interact. energy: 2.080
local terms energy: -152.358768
where:
bonds (distance) C4'-P energy: -23.501
bonds (distance) P-C4' energy: -30.946
flat angles C4'-P-C4' energy: -31.799
flat angles P-C4'-P energy: -20.485
tors. eta vs tors. theta energy: -45.628
Dist. restrs. and SS energy: 1.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -486.901521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.901521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.903939 (E_RNA)
where:
Base-Base interactions energy: -340.077
where: short stacking energy: -136.585
Base-Backbone interact. energy: -0.284
local terms energy: -147.542863
where:
bonds (distance) C4'-P energy: -26.094
bonds (distance) P-C4' energy: -28.650
flat angles C4'-P-C4' energy: -35.794
flat angles P-C4'-P energy: -15.589
tors. eta vs tors. theta energy: -41.416
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: 235
Temperature: 1.200000
Total energy: -499.826640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.826640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.906762 (E_RNA)
where:
Base-Base interactions energy: -355.197
where: short stacking energy: -146.623
Base-Backbone interact. energy: -1.197
local terms energy: -144.512215
where:
bonds (distance) C4'-P energy: -17.477
bonds (distance) P-C4' energy: -38.140
flat angles C4'-P-C4' energy: -29.508
flat angles P-C4'-P energy: -14.733
tors. eta vs tors. theta energy: -44.655
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: 8, replica: 9
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -479.297140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.297140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.727608 (E_RNA)
where:
Base-Base interactions energy: -337.109
where: short stacking energy: -128.863
Base-Backbone interact. energy: -0.400
local terms energy: -142.218656
where:
bonds (distance) C4'-P energy: -23.855
bonds (distance) P-C4' energy: -24.908
flat angles C4'-P-C4' energy: -30.668
flat angles P-C4'-P energy: -22.803
tors. eta vs tors. theta energy: -39.984
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: 9, replica: 8
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -464.895650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.895650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.057480 (E_RNA)
where:
Base-Base interactions energy: -321.575
where: short stacking energy: -137.890
Base-Backbone interact. energy: 0.359
local terms energy: -144.841041
where:
bonds (distance) C4'-P energy: -33.021
bonds (distance) P-C4' energy: -22.984
flat angles C4'-P-C4' energy: -32.371
flat angles P-C4'-P energy: -19.474
tors. eta vs tors. theta energy: -36.991
Dist. restrs. and SS energy: 1.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -438.816886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.816886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.799994 (E_RNA)
where:
Base-Base interactions energy: -303.902
where: short stacking energy: -116.680
Base-Backbone interact. energy: 0.597
local terms energy: -136.494737
where:
bonds (distance) C4'-P energy: -25.352
bonds (distance) P-C4' energy: -25.271
flat angles C4'-P-C4' energy: -28.861
flat angles P-C4'-P energy: -20.697
tors. eta vs tors. theta energy: -36.314
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -552.210096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.210096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.356064 (E_RNA)
where:
Base-Base interactions energy: -371.286
where: short stacking energy: -151.536
Base-Backbone interact. energy: -0.361
local terms energy: -181.709180
where:
bonds (distance) C4'-P energy: -36.036
bonds (distance) P-C4' energy: -33.703
flat angles C4'-P-C4' energy: -32.903
flat angles P-C4'-P energy: -28.393
tors. eta vs tors. theta energy: -50.674
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -548.469096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.469096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.954216 (E_RNA)
where:
Base-Base interactions energy: -379.128
where: short stacking energy: -160.098
Base-Backbone interact. energy: -0.077
local terms energy: -169.749645
where:
bonds (distance) C4'-P energy: -31.961
bonds (distance) P-C4' energy: -34.212
flat angles C4'-P-C4' energy: -30.724
flat angles P-C4'-P energy: -23.556
tors. eta vs tors. theta energy: -49.296
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: 6
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -532.883300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.883300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.415054 (E_RNA)
where:
Base-Base interactions energy: -369.314
where: short stacking energy: -164.960
Base-Backbone interact. energy: -0.896
local terms energy: -163.205047
where:
bonds (distance) C4'-P energy: -33.614
bonds (distance) P-C4' energy: -30.295
flat angles C4'-P-C4' energy: -32.469
flat angles P-C4'-P energy: -24.204
tors. eta vs tors. theta energy: -42.623
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: 10
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -510.277998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.277998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.583082 (E_RNA)
where:
Base-Base interactions energy: -353.472
where: short stacking energy: -155.105
Base-Backbone interact. energy: -0.107
local terms energy: -157.004737
where:
bonds (distance) C4'-P energy: -29.339
bonds (distance) P-C4' energy: -28.186
flat angles C4'-P-C4' energy: -32.791
flat angles P-C4'-P energy: -17.703
tors. eta vs tors. theta energy: -48.987
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -498.745167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.745167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.259274 (E_RNA)
where:
Base-Base interactions energy: -358.594
where: short stacking energy: -134.031
Base-Backbone interact. energy: 0.911
local terms energy: -141.576039
where:
bonds (distance) C4'-P energy: -26.314
bonds (distance) P-C4' energy: -28.635
flat angles C4'-P-C4' energy: -33.455
flat angles P-C4'-P energy: -24.200
tors. eta vs tors. theta energy: -28.973
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: 4
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -485.626018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.626018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.040460 (E_RNA)
where:
Base-Base interactions energy: -334.033
where: short stacking energy: -144.251
Base-Backbone interact. energy: -0.177
local terms energy: -151.830030
where:
bonds (distance) C4'-P energy: -30.601
bonds (distance) P-C4' energy: -23.715
flat angles C4'-P-C4' energy: -33.504
flat angles P-C4'-P energy: -24.623
tors. eta vs tors. theta energy: -39.389
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: 1
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -477.033192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.033192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.714862 (E_RNA)
where:
Base-Base interactions energy: -320.853
where: short stacking energy: -130.691
Base-Backbone interact. energy: -0.199
local terms energy: -156.662468
where:
bonds (distance) C4'-P energy: -32.923
bonds (distance) P-C4' energy: -24.102
flat angles C4'-P-C4' energy: -32.431
flat angles P-C4'-P energy: -25.179
tors. eta vs tors. theta energy: -42.029
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -473.243491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.243491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.155590 (E_RNA)
where:
Base-Base interactions energy: -343.226
where: short stacking energy: -142.734
Base-Backbone interact. energy: -0.203
local terms energy: -130.726923
where:
bonds (distance) C4'-P energy: -20.548
bonds (distance) P-C4' energy: -17.764
flat angles C4'-P-C4' energy: -29.127
flat angles P-C4'-P energy: -17.727
tors. eta vs tors. theta energy: -45.560
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -442.595073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.595073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.686061 (E_RNA)
where:
Base-Base interactions energy: -308.835
where: short stacking energy: -121.784
Base-Backbone interact. energy: -0.366
local terms energy: -134.485156
where:
bonds (distance) C4'-P energy: -23.244
bonds (distance) P-C4' energy: -27.317
flat angles C4'-P-C4' energy: -26.576
flat angles P-C4'-P energy: -24.616
tors. eta vs tors. theta energy: -32.732
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: 10, replica: 8
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -444.294923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.294923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.065310 (E_RNA)
where:
Base-Base interactions energy: -299.038
where: short stacking energy: -121.775
Base-Backbone interact. energy: -1.295
local terms energy: -145.732107
where:
bonds (distance) C4'-P energy: -31.479
bonds (distance) P-C4' energy: -28.364
flat angles C4'-P-C4' energy: -26.303
flat angles P-C4'-P energy: -18.653
tors. eta vs tors. theta energy: -40.933
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: 1, replica: 7
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -552.364677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.364677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.941812 (E_RNA)
where:
Base-Base interactions energy: -386.230
where: short stacking energy: -151.333
Base-Backbone interact. energy: -1.371
local terms energy: -165.340995
where:
bonds (distance) C4'-P energy: -32.579
bonds (distance) P-C4' energy: -30.006
flat angles C4'-P-C4' energy: -32.170
flat angles P-C4'-P energy: -21.027
tors. eta vs tors. theta energy: -49.559
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -529.605825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.605825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.884946 (E_RNA)
where:
Base-Base interactions energy: -356.303
where: short stacking energy: -149.754
Base-Backbone interact. energy: -0.053
local terms energy: -173.528652
where:
bonds (distance) C4'-P energy: -35.652
bonds (distance) P-C4' energy: -32.641
flat angles C4'-P-C4' energy: -35.136
flat angles P-C4'-P energy: -27.425
tors. eta vs tors. theta energy: -42.674
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: 5
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -545.684388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.684388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.509571 (E_RNA)
where:
Base-Base interactions energy: -375.196
where: short stacking energy: -159.680
Base-Backbone interact. energy: -0.617
local terms energy: -170.696345
where:
bonds (distance) C4'-P energy: -35.267
bonds (distance) P-C4' energy: -27.398
flat angles C4'-P-C4' energy: -31.772
flat angles P-C4'-P energy: -26.137
tors. eta vs tors. theta energy: -50.123
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -504.672026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.672026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.607809 (E_RNA)
where:
Base-Base interactions energy: -347.752
where: short stacking energy: -149.974
Base-Backbone interact. energy: -0.228
local terms energy: -157.627723
where:
bonds (distance) C4'-P energy: -25.958
bonds (distance) P-C4' energy: -28.116
flat angles C4'-P-C4' energy: -33.624
flat angles P-C4'-P energy: -24.195
tors. eta vs tors. theta energy: -45.735
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -511.710349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.710349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.983705 (E_RNA)
where:
Base-Base interactions energy: -350.952
where: short stacking energy: -153.992
Base-Backbone interact. energy: -0.326
local terms energy: -160.706190
where:
bonds (distance) C4'-P energy: -30.025
bonds (distance) P-C4' energy: -28.059
flat angles C4'-P-C4' energy: -38.077
flat angles P-C4'-P energy: -18.955
tors. eta vs tors. theta energy: -45.591
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: 1
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -494.958210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.958210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.237238 (E_RNA)
where:
Base-Base interactions energy: -341.057
where: short stacking energy: -141.077
Base-Backbone interact. energy: -1.144
local terms energy: -153.035891
where:
bonds (distance) C4'-P energy: -29.344
bonds (distance) P-C4' energy: -30.883
flat angles C4'-P-C4' energy: -30.723
flat angles P-C4'-P energy: -20.021
tors. eta vs tors. theta energy: -42.064
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -490.243525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.243525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.644125 (E_RNA)
where:
Base-Base interactions energy: -328.237
where: short stacking energy: -143.206
Base-Backbone interact. energy: -0.403
local terms energy: -162.004437
where:
bonds (distance) C4'-P energy: -32.841
bonds (distance) P-C4' energy: -30.480
flat angles C4'-P-C4' energy: -31.002
flat angles P-C4'-P energy: -20.398
tors. eta vs tors. theta energy: -47.284
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -474.081874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.081874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.928237 (E_RNA)
where:
Base-Base interactions energy: -323.522
where: short stacking energy: -124.144
Base-Backbone interact. energy: -1.470
local terms energy: -149.935961
where:
bonds (distance) C4'-P energy: -37.600
bonds (distance) P-C4' energy: -29.706
flat angles C4'-P-C4' energy: -28.534
flat angles P-C4'-P energy: -15.697
tors. eta vs tors. theta energy: -38.398
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -461.682864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.682864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.568862 (E_RNA)
where:
Base-Base interactions energy: -324.755
where: short stacking energy: -123.667
Base-Backbone interact. energy: 1.226
local terms energy: -139.040022
where:
bonds (distance) C4'-P energy: -27.888
bonds (distance) P-C4' energy: -28.243
flat angles C4'-P-C4' energy: -27.972
flat angles P-C4'-P energy: -18.663
tors. eta vs tors. theta energy: -36.274
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: 8
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -428.830386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.830386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.362202 (E_RNA)
where:
Base-Base interactions energy: -300.593
where: short stacking energy: -119.850
Base-Backbone interact. energy: -0.353
local terms energy: -128.416160
where:
bonds (distance) C4'-P energy: -33.418
bonds (distance) P-C4' energy: -24.783
flat angles C4'-P-C4' energy: -26.239
flat angles P-C4'-P energy: -11.433
tors. eta vs tors. theta energy: -32.543
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: 1, replica: 6
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -550.078958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.078958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.601394 (E_RNA)
where:
Base-Base interactions energy: -388.969
where: short stacking energy: -176.297
Base-Backbone interact. energy: -0.721
local terms energy: -160.911123
where:
bonds (distance) C4'-P energy: -25.446
bonds (distance) P-C4' energy: -29.147
flat angles C4'-P-C4' energy: -40.563
flat angles P-C4'-P energy: -20.028
tors. eta vs tors. theta energy: -45.727
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: 7
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -546.888134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.888134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.791954 (E_RNA)
where:
Base-Base interactions energy: -378.467
where: short stacking energy: -155.625
Base-Backbone interact. energy: -0.518
local terms energy: -168.807742
where:
bonds (distance) C4'-P energy: -34.849
bonds (distance) P-C4' energy: -31.778
flat angles C4'-P-C4' energy: -36.010
flat angles P-C4'-P energy: -16.956
tors. eta vs tors. theta energy: -49.214
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: 3, replica: 3
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -537.278816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.278816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.589172 (E_RNA)
where:
Base-Base interactions energy: -373.603
where: short stacking energy: -153.374
Base-Backbone interact. energy: -0.640
local terms energy: -163.346389
where:
bonds (distance) C4'-P energy: -32.452
bonds (distance) P-C4' energy: -31.668
flat angles C4'-P-C4' energy: -33.242
flat angles P-C4'-P energy: -20.208
tors. eta vs tors. theta energy: -45.776
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -534.774892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.774892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.296555 (E_RNA)
where:
Base-Base interactions energy: -366.331
where: short stacking energy: -149.602
Base-Backbone interact. energy: 0.145
local terms energy: -169.110116
where:
bonds (distance) C4'-P energy: -33.709
bonds (distance) P-C4' energy: -27.046
flat angles C4'-P-C4' energy: -35.643
flat angles P-C4'-P energy: -25.088
tors. eta vs tors. theta energy: -47.624
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: 1
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -496.159176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.159176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.474020 (E_RNA)
where:
Base-Base interactions energy: -334.183
where: short stacking energy: -142.443
Base-Backbone interact. energy: -0.186
local terms energy: -162.104867
where:
bonds (distance) C4'-P energy: -31.494
bonds (distance) P-C4' energy: -32.457
flat angles C4'-P-C4' energy: -32.771
flat angles P-C4'-P energy: -19.820
tors. eta vs tors. theta energy: -45.563
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: 6, replica: 10
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -472.252923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.252923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.430659 (E_RNA)
where:
Base-Base interactions energy: -316.567
where: short stacking energy: -129.964
Base-Backbone interact. energy: -0.617
local terms energy: -155.246358
where:
bonds (distance) C4'-P energy: -28.843
bonds (distance) P-C4' energy: -28.283
flat angles C4'-P-C4' energy: -33.204
flat angles P-C4'-P energy: -24.461
tors. eta vs tors. theta energy: -40.455
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: 7, replica: 2
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -454.320922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.320922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.000075 (E_RNA)
where:
Base-Base interactions energy: -314.218
where: short stacking energy: -121.071
Base-Backbone interact. energy: -1.101
local terms energy: -139.681303
where:
bonds (distance) C4'-P energy: -19.190
bonds (distance) P-C4' energy: -28.490
flat angles C4'-P-C4' energy: -32.285
flat angles P-C4'-P energy: -21.330
tors. eta vs tors. theta energy: -38.386
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: 4
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -466.360368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.360368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.203890 (E_RNA)
where:
Base-Base interactions energy: -314.782
where: short stacking energy: -128.633
Base-Backbone interact. energy: 0.061
local terms energy: -152.483001
where:
bonds (distance) C4'-P energy: -25.227
bonds (distance) P-C4' energy: -28.239
flat angles C4'-P-C4' energy: -36.002
flat angles P-C4'-P energy: -20.619
tors. eta vs tors. theta energy: -42.396
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -475.967997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.967997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.077383 (E_RNA)
where:
Base-Base interactions energy: -330.167
where: short stacking energy: -133.604
Base-Backbone interact. energy: 3.256
local terms energy: -151.166685
where:
bonds (distance) C4'-P energy: -30.514
bonds (distance) P-C4' energy: -25.821
flat angles C4'-P-C4' energy: -28.765
flat angles P-C4'-P energy: -22.727
tors. eta vs tors. theta energy: -43.339
Dist. restrs. and SS energy: 2.109 (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: 238
Temperature: 1.350000
Total energy: -435.927978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.927978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.738408 (E_RNA)
where:
Base-Base interactions energy: -306.462
where: short stacking energy: -121.449
Base-Backbone interact. energy: -0.183
local terms energy: -130.093234
where:
bonds (distance) C4'-P energy: -32.134
bonds (distance) P-C4' energy: -26.705
flat angles C4'-P-C4' energy: -22.443
flat angles P-C4'-P energy: -17.856
tors. eta vs tors. theta energy: -30.956
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -527.661468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.661468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.321883 (E_RNA)
where:
Base-Base interactions energy: -362.957
where: short stacking energy: -153.325
Base-Backbone interact. energy: -0.358
local terms energy: -165.007099
where:
bonds (distance) C4'-P energy: -32.473
bonds (distance) P-C4' energy: -35.736
flat angles C4'-P-C4' energy: -30.124
flat angles P-C4'-P energy: -24.699
tors. eta vs tors. theta energy: -41.975
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: 3
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -545.956267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.956267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.356812 (E_RNA)
where:
Base-Base interactions energy: -367.124
where: short stacking energy: -149.544
Base-Backbone interact. energy: -0.884
local terms energy: -178.349528
where:
bonds (distance) C4'-P energy: -31.120
bonds (distance) P-C4' energy: -36.411
flat angles C4'-P-C4' energy: -34.099
flat angles P-C4'-P energy: -24.956
tors. eta vs tors. theta energy: -51.763
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -531.230530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.230530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.935472 (E_RNA)
where:
Base-Base interactions energy: -373.390
where: short stacking energy: -147.868
Base-Backbone interact. energy: -0.419
local terms energy: -158.126657
where:
bonds (distance) C4'-P energy: -27.320
bonds (distance) P-C4' energy: -34.270
flat angles C4'-P-C4' energy: -33.139
flat angles P-C4'-P energy: -16.919
tors. eta vs tors. theta energy: -46.478
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: 1
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -504.735448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.735448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.140485 (E_RNA)
where:
Base-Base interactions energy: -348.487
where: short stacking energy: -139.810
Base-Backbone interact. energy: -0.531
local terms energy: -156.123184
where:
bonds (distance) C4'-P energy: -28.053
bonds (distance) P-C4' energy: -32.566
flat angles C4'-P-C4' energy: -34.063
flat angles P-C4'-P energy: -16.825
tors. eta vs tors. theta energy: -44.616
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -518.318876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.318876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.784003 (E_RNA)
where:
Base-Base interactions energy: -352.200
where: short stacking energy: -148.808
Base-Backbone interact. energy: -1.108
local terms energy: -165.475990
where:
bonds (distance) C4'-P energy: -31.541
bonds (distance) P-C4' energy: -31.986
flat angles C4'-P-C4' energy: -32.609
flat angles P-C4'-P energy: -23.553
tors. eta vs tors. theta energy: -45.788
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -486.781656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.781656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.545340 (E_RNA)
where:
Base-Base interactions energy: -323.504
where: short stacking energy: -135.742
Base-Backbone interact. energy: -0.251
local terms energy: -163.790571
where:
bonds (distance) C4'-P energy: -30.779
bonds (distance) P-C4' energy: -32.919
flat angles C4'-P-C4' energy: -36.384
flat angles P-C4'-P energy: -20.923
tors. eta vs tors. theta energy: -42.787
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: 2
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -469.125309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.125309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.959603 (E_RNA)
where:
Base-Base interactions energy: -323.234
where: short stacking energy: -141.561
Base-Backbone interact. energy: 0.871
local terms energy: -147.596585
where:
bonds (distance) C4'-P energy: -27.977
bonds (distance) P-C4' energy: -32.550
flat angles C4'-P-C4' energy: -30.938
flat angles P-C4'-P energy: -21.652
tors. eta vs tors. theta energy: -34.480
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -485.050792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.050792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.301490 (E_RNA)
where:
Base-Base interactions energy: -339.394
where: short stacking energy: -144.888
Base-Backbone interact. energy: -1.274
local terms energy: -145.633847
where:
bonds (distance) C4'-P energy: -28.302
bonds (distance) P-C4' energy: -30.232
flat angles C4'-P-C4' energy: -28.875
flat angles P-C4'-P energy: -19.093
tors. eta vs tors. theta energy: -39.131
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -431.491433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.491433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.712200 (E_RNA)
where:
Base-Base interactions energy: -287.954
where: short stacking energy: -100.976
Base-Backbone interact. energy: 1.082
local terms energy: -145.840864
where:
bonds (distance) C4'-P energy: -33.946
bonds (distance) P-C4' energy: -24.422
flat angles C4'-P-C4' energy: -34.674
flat angles P-C4'-P energy: -27.754
tors. eta vs tors. theta energy: -25.045
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -447.996408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.996408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.348649 (E_RNA)
where:
Base-Base interactions energy: -305.222
where: short stacking energy: -119.296
Base-Backbone interact. energy: 0.055
local terms energy: -143.181284
where:
bonds (distance) C4'-P energy: -24.028
bonds (distance) P-C4' energy: -27.841
flat angles C4'-P-C4' energy: -30.050
flat angles P-C4'-P energy: -26.065
tors. eta vs tors. theta energy: -35.197
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: 1, replica: 6
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -536.495138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.495138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.723145 (E_RNA)
where:
Base-Base interactions energy: -367.743
where: short stacking energy: -154.315
Base-Backbone interact. energy: -0.246
local terms energy: -168.734137
where:
bonds (distance) C4'-P energy: -30.308
bonds (distance) P-C4' energy: -32.148
flat angles C4'-P-C4' energy: -36.430
flat angles P-C4'-P energy: -23.205
tors. eta vs tors. theta energy: -46.643
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -540.145928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.145928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.611615 (E_RNA)
where:
Base-Base interactions energy: -376.328
where: short stacking energy: -155.450
Base-Backbone interact. energy: -0.572
local terms energy: -163.711540
where:
bonds (distance) C4'-P energy: -34.986
bonds (distance) P-C4' energy: -28.282
flat angles C4'-P-C4' energy: -32.819
flat angles P-C4'-P energy: -23.665
tors. eta vs tors. theta energy: -43.959
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -532.239558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.239558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.964753 (E_RNA)
where:
Base-Base interactions energy: -366.852
where: short stacking energy: -154.216
Base-Backbone interact. energy: -0.384
local terms energy: -165.728738
where:
bonds (distance) C4'-P energy: -29.855
bonds (distance) P-C4' energy: -33.943
flat angles C4'-P-C4' energy: -30.787
flat angles P-C4'-P energy: -24.706
tors. eta vs tors. theta energy: -46.438
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -518.202529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.202529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.865025 (E_RNA)
where:
Base-Base interactions energy: -356.638
where: short stacking energy: -147.112
Base-Backbone interact. energy: -0.221
local terms energy: -162.005934
where:
bonds (distance) C4'-P energy: -27.836
bonds (distance) P-C4' energy: -26.549
flat angles C4'-P-C4' energy: -35.092
flat angles P-C4'-P energy: -28.723
tors. eta vs tors. theta energy: -43.806
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -499.174470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.174470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.622398 (E_RNA)
where:
Base-Base interactions energy: -339.733
where: short stacking energy: -138.653
Base-Backbone interact. energy: -0.465
local terms energy: -159.424245
where:
bonds (distance) C4'-P energy: -29.669
bonds (distance) P-C4' energy: -33.603
flat angles C4'-P-C4' energy: -37.530
flat angles P-C4'-P energy: -15.986
tors. eta vs tors. theta energy: -42.636
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -491.428919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.428919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.157044 (E_RNA)
where:
Base-Base interactions energy: -336.060
where: short stacking energy: -141.671
Base-Backbone interact. energy: -0.337
local terms energy: -155.760285
where:
bonds (distance) C4'-P energy: -28.258
bonds (distance) P-C4' energy: -27.133
flat angles C4'-P-C4' energy: -36.490
flat angles P-C4'-P energy: -19.488
tors. eta vs tors. theta energy: -44.391
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -480.705236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.705236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.466698 (E_RNA)
where:
Base-Base interactions energy: -338.018
where: short stacking energy: -133.808
Base-Backbone interact. energy: -0.533
local terms energy: -142.915167
where:
bonds (distance) C4'-P energy: -24.186
bonds (distance) P-C4' energy: -28.259
flat angles C4'-P-C4' energy: -29.523
flat angles P-C4'-P energy: -21.679
tors. eta vs tors. theta energy: -39.267
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -458.128103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.128103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.781260 (E_RNA)
where:
Base-Base interactions energy: -317.316
where: short stacking energy: -121.326
Base-Backbone interact. energy: 0.452
local terms energy: -141.916943
where:
bonds (distance) C4'-P energy: -25.156
bonds (distance) P-C4' energy: -23.688
flat angles C4'-P-C4' energy: -35.127
flat angles P-C4'-P energy: -24.816
tors. eta vs tors. theta energy: -33.131
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -437.073916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.073916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.946856 (E_RNA)
where:
Base-Base interactions energy: -298.032
where: short stacking energy: -120.338
Base-Backbone interact. energy: -0.566
local terms energy: -139.348783
where:
bonds (distance) C4'-P energy: -25.847
bonds (distance) P-C4' energy: -30.325
flat angles C4'-P-C4' energy: -20.411
flat angles P-C4'-P energy: -23.517
tors. eta vs tors. theta energy: -39.248
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -408.227322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.227322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.582582 (E_RNA)
where:
Base-Base interactions energy: -272.973
where: short stacking energy: -101.433
Base-Backbone interact. energy: -0.284
local terms energy: -135.325343
where:
bonds (distance) C4'-P energy: -21.910
bonds (distance) P-C4' energy: -27.519
flat angles C4'-P-C4' energy: -36.184
flat angles P-C4'-P energy: -17.164
tors. eta vs tors. theta energy: -32.549
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: 6
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -552.386175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.386175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.756179 (E_RNA)
where:
Base-Base interactions energy: -369.130
where: short stacking energy: -155.349
Base-Backbone interact. energy: -0.745
local terms energy: -182.880796
where:
bonds (distance) C4'-P energy: -38.375
bonds (distance) P-C4' energy: -33.609
flat angles C4'-P-C4' energy: -36.920
flat angles P-C4'-P energy: -24.723
tors. eta vs tors. theta energy: -49.254
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -556.708000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.708000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.318622 (E_RNA)
where:
Base-Base interactions energy: -383.062
where: short stacking energy: -162.507
Base-Backbone interact. energy: -0.495
local terms energy: -173.761263
where:
bonds (distance) C4'-P energy: -35.491
bonds (distance) P-C4' energy: -37.815
flat angles C4'-P-C4' energy: -35.646
flat angles P-C4'-P energy: -14.965
tors. eta vs tors. theta energy: -49.845
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: 3, replica: 1
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -522.235447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.235447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.190997 (E_RNA)
where:
Base-Base interactions energy: -359.349
where: short stacking energy: -150.665
Base-Backbone interact. energy: 0.209
local terms energy: -164.051089
where:
bonds (distance) C4'-P energy: -31.625
bonds (distance) P-C4' energy: -25.339
flat angles C4'-P-C4' energy: -38.425
flat angles P-C4'-P energy: -24.015
tors. eta vs tors. theta energy: -44.648
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: 4, replica: 10
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -505.061643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.061643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.593320 (E_RNA)
where:
Base-Base interactions energy: -337.849
where: short stacking energy: -144.567
Base-Backbone interact. energy: -0.269
local terms energy: -167.475327
where:
bonds (distance) C4'-P energy: -31.628
bonds (distance) P-C4' energy: -31.467
flat angles C4'-P-C4' energy: -34.408
flat angles P-C4'-P energy: -24.484
tors. eta vs tors. theta energy: -45.488
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -511.421698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.421698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.848448 (E_RNA)
where:
Base-Base interactions energy: -349.691
where: short stacking energy: -134.945
Base-Backbone interact. energy: 0.394
local terms energy: -162.551755
where:
bonds (distance) C4'-P energy: -29.738
bonds (distance) P-C4' energy: -33.217
flat angles C4'-P-C4' energy: -36.750
flat angles P-C4'-P energy: -23.164
tors. eta vs tors. theta energy: -39.682
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -493.415792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.415792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.153231 (E_RNA)
where:
Base-Base interactions energy: -325.045
where: short stacking energy: -135.507
Base-Backbone interact. energy: 0.781
local terms energy: -169.888832
where:
bonds (distance) C4'-P energy: -32.625
bonds (distance) P-C4' energy: -32.752
flat angles C4'-P-C4' energy: -30.155
flat angles P-C4'-P energy: -27.776
tors. eta vs tors. theta energy: -46.582
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -472.872913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.872913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.486721 (E_RNA)
where:
Base-Base interactions energy: -332.400
where: short stacking energy: -133.151
Base-Backbone interact. energy: -1.808
local terms energy: -139.278266
where:
bonds (distance) C4'-P energy: -19.771
bonds (distance) P-C4' energy: -26.814
flat angles C4'-P-C4' energy: -30.986
flat angles P-C4'-P energy: -23.042
tors. eta vs tors. theta energy: -38.665
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -468.795100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.795100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.400558 (E_RNA)
where:
Base-Base interactions energy: -332.886
where: short stacking energy: -135.436
Base-Backbone interact. energy: -0.547
local terms energy: -135.967341
where:
bonds (distance) C4'-P energy: -29.798
bonds (distance) P-C4' energy: -15.498
flat angles C4'-P-C4' energy: -32.829
flat angles P-C4'-P energy: -17.277
tors. eta vs tors. theta energy: -40.565
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -435.483250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.483250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.849467 (E_RNA)
where:
Base-Base interactions energy: -308.834
where: short stacking energy: -118.722
Base-Backbone interact. energy: -1.588
local terms energy: -125.426892
where:
bonds (distance) C4'-P energy: -17.100
bonds (distance) P-C4' energy: -27.645
flat angles C4'-P-C4' energy: -26.073
flat angles P-C4'-P energy: -22.441
tors. eta vs tors. theta energy: -32.169
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: 4
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -404.137685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.137685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.805206 (E_RNA)
where:
Base-Base interactions energy: -274.672
where: short stacking energy: -95.639
Base-Backbone interact. energy: 0.806
local terms energy: -130.939596
where:
bonds (distance) C4'-P energy: -27.570
bonds (distance) P-C4' energy: -36.317
flat angles C4'-P-C4' energy: -22.603
flat angles P-C4'-P energy: -17.325
tors. eta vs tors. theta energy: -27.125
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: 3
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -548.174632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.174632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.910287 (E_RNA)
where:
Base-Base interactions energy: -369.010
where: short stacking energy: -159.516
Base-Backbone interact. energy: -0.330
local terms energy: -179.570319
where:
bonds (distance) C4'-P energy: -36.699
bonds (distance) P-C4' energy: -38.325
flat angles C4'-P-C4' energy: -36.832
flat angles P-C4'-P energy: -21.480
tors. eta vs tors. theta energy: -46.235
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -536.815661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.815661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.102813 (E_RNA)
where:
Base-Base interactions energy: -360.917
where: short stacking energy: -156.106
Base-Backbone interact. energy: -0.029
local terms energy: -176.156256
where:
bonds (distance) C4'-P energy: -31.562
bonds (distance) P-C4' energy: -32.486
flat angles C4'-P-C4' energy: -37.896
flat angles P-C4'-P energy: -24.203
tors. eta vs tors. theta energy: -50.009
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: 3, replica: 1
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -515.983677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.983677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.726016 (E_RNA)
where:
Base-Base interactions energy: -350.462
where: short stacking energy: -147.337
Base-Backbone interact. energy: -0.020
local terms energy: -166.243752
where:
bonds (distance) C4'-P energy: -26.167
bonds (distance) P-C4' energy: -37.247
flat angles C4'-P-C4' energy: -38.097
flat angles P-C4'-P energy: -20.462
tors. eta vs tors. theta energy: -44.271
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: 10
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -512.340957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.340957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.112721 (E_RNA)
where:
Base-Base interactions energy: -351.338
where: short stacking energy: -152.542
Base-Backbone interact. energy: -0.687
local terms energy: -162.087692
where:
bonds (distance) C4'-P energy: -20.474
bonds (distance) P-C4' energy: -32.493
flat angles C4'-P-C4' energy: -36.681
flat angles P-C4'-P energy: -22.210
tors. eta vs tors. theta energy: -50.230
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -517.856410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.856410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.323354 (E_RNA)
where:
Base-Base interactions energy: -365.633
where: short stacking energy: -143.218
Base-Backbone interact. energy: 6.158
local terms energy: -158.848999
where:
bonds (distance) C4'-P energy: -29.633
bonds (distance) P-C4' energy: -30.127
flat angles C4'-P-C4' energy: -38.034
flat angles P-C4'-P energy: -23.235
tors. eta vs tors. theta energy: -37.821
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: 5
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -494.025276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.025276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.654207 (E_RNA)
where:
Base-Base interactions energy: -337.158
where: short stacking energy: -134.438
Base-Backbone interact. energy: 0.017
local terms energy: -157.512753
where:
bonds (distance) C4'-P energy: -29.412
bonds (distance) P-C4' energy: -35.314
flat angles C4'-P-C4' energy: -35.960
flat angles P-C4'-P energy: -18.797
tors. eta vs tors. theta energy: -38.031
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -471.383730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.383730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.173547 (E_RNA)
where:
Base-Base interactions energy: -331.779
where: short stacking energy: -127.825
Base-Backbone interact. energy: -0.469
local terms energy: -139.925319
where:
bonds (distance) C4'-P energy: -29.427
bonds (distance) P-C4' energy: -27.818
flat angles C4'-P-C4' energy: -35.988
flat angles P-C4'-P energy: -9.363
tors. eta vs tors. theta energy: -37.330
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: 8, replica: 9
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -455.184930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.184930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.604175 (E_RNA)
where:
Base-Base interactions energy: -302.684
where: short stacking energy: -112.612
Base-Backbone interact. energy: -0.790
local terms energy: -153.130012
where:
bonds (distance) C4'-P energy: -31.174
bonds (distance) P-C4' energy: -34.680
flat angles C4'-P-C4' energy: -30.219
flat angles P-C4'-P energy: -19.691
tors. eta vs tors. theta energy: -37.366
Dist. restrs. and SS energy: 1.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -440.854125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.854125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.040334 (E_RNA)
where:
Base-Base interactions energy: -310.967
where: short stacking energy: -132.219
Base-Backbone interact. energy: -0.321
local terms energy: -129.752791
where:
bonds (distance) C4'-P energy: -25.444
bonds (distance) P-C4' energy: -17.700
flat angles C4'-P-C4' energy: -27.662
flat angles P-C4'-P energy: -23.586
tors. eta vs tors. theta energy: -35.361
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: 10, replica: 2
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -440.928069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.928069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.708034 (E_RNA)
where:
Base-Base interactions energy: -302.176
where: short stacking energy: -113.907
Base-Backbone interact. energy: -1.084
local terms energy: -138.448193
where:
bonds (distance) C4'-P energy: -30.717
bonds (distance) P-C4' energy: -18.777
flat angles C4'-P-C4' energy: -36.027
flat angles P-C4'-P energy: -16.491
tors. eta vs tors. theta energy: -36.437
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -556.800446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.800446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.196048 (E_RNA)
where:
Base-Base interactions energy: -378.360
where: short stacking energy: -156.561
Base-Backbone interact. energy: -0.550
local terms energy: -178.286764
where:
bonds (distance) C4'-P energy: -33.728
bonds (distance) P-C4' energy: -34.678
flat angles C4'-P-C4' energy: -35.813
flat angles P-C4'-P energy: -23.997
tors. eta vs tors. theta energy: -50.071
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: 243
Temperature: 0.950000
Total energy: -527.601182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.601182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.513749 (E_RNA)
where:
Base-Base interactions energy: -357.575
where: short stacking energy: -142.469
Base-Backbone interact. energy: -0.370
local terms energy: -170.568668
where:
bonds (distance) C4'-P energy: -30.246
bonds (distance) P-C4' energy: -31.757
flat angles C4'-P-C4' energy: -34.363
flat angles P-C4'-P energy: -27.282
tors. eta vs tors. theta energy: -46.921
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -529.005920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.005920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.695089 (E_RNA)
where:
Base-Base interactions energy: -356.880
where: short stacking energy: -154.922
Base-Backbone interact. energy: -0.262
local terms energy: -172.553217
where:
bonds (distance) C4'-P energy: -32.391
bonds (distance) P-C4' energy: -29.896
flat angles C4'-P-C4' energy: -35.563
flat angles P-C4'-P energy: -27.196
tors. eta vs tors. theta energy: -47.506
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -535.426899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.426899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.974953 (E_RNA)
where:
Base-Base interactions energy: -361.961
where: short stacking energy: -147.273
Base-Backbone interact. energy: -0.866
local terms energy: -173.148716
where:
bonds (distance) C4'-P energy: -35.646
bonds (distance) P-C4' energy: -33.046
flat angles C4'-P-C4' energy: -35.475
flat angles P-C4'-P energy: -22.313
tors. eta vs tors. theta energy: -46.669
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: 10
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -494.501997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.501997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.745352 (E_RNA)
where:
Base-Base interactions energy: -337.900
where: short stacking energy: -136.223
Base-Backbone interact. energy: -0.979
local terms energy: -155.866362
where:
bonds (distance) C4'-P energy: -28.908
bonds (distance) P-C4' energy: -29.894
flat angles C4'-P-C4' energy: -30.714
flat angles P-C4'-P energy: -19.172
tors. eta vs tors. theta energy: -47.178
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -481.482618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.482618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.807821 (E_RNA)
where:
Base-Base interactions energy: -338.160
where: short stacking energy: -143.642
Base-Backbone interact. energy: -0.517
local terms energy: -143.130620
where:
bonds (distance) C4'-P energy: -22.153
bonds (distance) P-C4' energy: -33.575
flat angles C4'-P-C4' energy: -31.495
flat angles P-C4'-P energy: -16.900
tors. eta vs tors. theta energy: -39.008
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: 8
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -486.748796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.748796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.028915 (E_RNA)
where:
Base-Base interactions energy: -337.628
where: short stacking energy: -141.416
Base-Backbone interact. energy: -0.282
local terms energy: -149.119020
where:
bonds (distance) C4'-P energy: -33.934
bonds (distance) P-C4' energy: -28.371
flat angles C4'-P-C4' energy: -34.791
flat angles P-C4'-P energy: -10.010
tors. eta vs tors. theta energy: -42.013
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: 4
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -444.145400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.145400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.718674 (E_RNA)
where:
Base-Base interactions energy: -308.174
where: short stacking energy: -118.585
Base-Backbone interact. energy: -0.126
local terms energy: -136.418065
where:
bonds (distance) C4'-P energy: -18.268
bonds (distance) P-C4' energy: -32.466
flat angles C4'-P-C4' energy: -31.009
flat angles P-C4'-P energy: -20.663
tors. eta vs tors. theta energy: -34.013
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: 243
Temperature: 1.300000
Total energy: -456.189032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.189032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.398017 (E_RNA)
where:
Base-Base interactions energy: -320.822
where: short stacking energy: -125.244
Base-Backbone interact. energy: -1.027
local terms energy: -135.549820
where:
bonds (distance) C4'-P energy: -21.447
bonds (distance) P-C4' energy: -27.378
flat angles C4'-P-C4' energy: -25.469
flat angles P-C4'-P energy: -19.232
tors. eta vs tors. theta energy: -42.024
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: 10, replica: 2
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -435.258502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.258502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.266966 (E_RNA)
where:
Base-Base interactions energy: -296.393
where: short stacking energy: -110.944
Base-Backbone interact. energy: -0.542
local terms energy: -139.331880
where:
bonds (distance) C4'-P energy: -30.431
bonds (distance) P-C4' energy: -23.916
flat angles C4'-P-C4' energy: -30.150
flat angles P-C4'-P energy: -21.805
tors. eta vs tors. theta energy: -33.029
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -564.506426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.506426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.695125 (E_RNA)
where:
Base-Base interactions energy: -394.479
where: short stacking energy: -162.077
Base-Backbone interact. energy: -0.158
local terms energy: -170.058079
where:
bonds (distance) C4'-P energy: -27.148
bonds (distance) P-C4' energy: -27.343
flat angles C4'-P-C4' energy: -41.569
flat angles P-C4'-P energy: -23.669
tors. eta vs tors. theta energy: -50.329
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: 244
Temperature: 0.950000
Total energy: -536.620906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.620906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.503018 (E_RNA)
where:
Base-Base interactions energy: -362.500
where: short stacking energy: -154.184
Base-Backbone interact. energy: 0.115
local terms energy: -175.118002
where:
bonds (distance) C4'-P energy: -35.719
bonds (distance) P-C4' energy: -33.647
flat angles C4'-P-C4' energy: -38.910
flat angles P-C4'-P energy: -25.242
tors. eta vs tors. theta energy: -41.600
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -519.748003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.748003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.516829 (E_RNA)
where:
Base-Base interactions energy: -349.264
where: short stacking energy: -142.901
Base-Backbone interact. energy: -1.256
local terms energy: -169.996172
where:
bonds (distance) C4'-P energy: -33.087
bonds (distance) P-C4' energy: -36.740
flat angles C4'-P-C4' energy: -32.222
flat angles P-C4'-P energy: -20.504
tors. eta vs tors. theta energy: -47.444
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -525.318770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.318770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.953567 (E_RNA)
where:
Base-Base interactions energy: -366.490
where: short stacking energy: -147.049
Base-Backbone interact. energy: -1.127
local terms energy: -158.336608
where:
bonds (distance) C4'-P energy: -33.498
bonds (distance) P-C4' energy: -31.487
flat angles C4'-P-C4' energy: -38.147
flat angles P-C4'-P energy: -13.093
tors. eta vs tors. theta energy: -42.112
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -486.302804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.302804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.077562 (E_RNA)
where:
Base-Base interactions energy: -335.496
where: short stacking energy: -146.492
Base-Backbone interact. energy: -0.208
local terms energy: -151.373905
where:
bonds (distance) C4'-P energy: -23.426
bonds (distance) P-C4' energy: -33.454
flat angles C4'-P-C4' energy: -33.708
flat angles P-C4'-P energy: -19.890
tors. eta vs tors. theta energy: -40.897
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: 10
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -482.996636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.996636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.772531 (E_RNA)
where:
Base-Base interactions energy: -330.208
where: short stacking energy: -133.742
Base-Backbone interact. energy: -0.220
local terms energy: -153.344725
where:
bonds (distance) C4'-P energy: -32.211
bonds (distance) P-C4' energy: -33.693
flat angles C4'-P-C4' energy: -25.380
flat angles P-C4'-P energy: -20.766
tors. eta vs tors. theta energy: -41.295
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: 4
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -474.435544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.435544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.076563 (E_RNA)
where:
Base-Base interactions energy: -325.310
where: short stacking energy: -134.891
Base-Backbone interact. energy: -0.049
local terms energy: -149.718122
where:
bonds (distance) C4'-P energy: -27.189
bonds (distance) P-C4' energy: -27.608
flat angles C4'-P-C4' energy: -32.085
flat angles P-C4'-P energy: -20.533
tors. eta vs tors. theta energy: -42.302
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -460.322862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.322862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.285966 (E_RNA)
where:
Base-Base interactions energy: -317.971
where: short stacking energy: -131.789
Base-Backbone interact. energy: -0.270
local terms energy: -143.045556
where:
bonds (distance) C4'-P energy: -29.573
bonds (distance) P-C4' energy: -22.619
flat angles C4'-P-C4' energy: -29.405
flat angles P-C4'-P energy: -19.111
tors. eta vs tors. theta energy: -42.337
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -447.375589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.375589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.980044 (E_RNA)
where:
Base-Base interactions energy: -300.275
where: short stacking energy: -110.663
Base-Backbone interact. energy: -0.459
local terms energy: -147.245979
where:
bonds (distance) C4'-P energy: -25.162
bonds (distance) P-C4' energy: -31.594
flat angles C4'-P-C4' energy: -30.403
flat angles P-C4'-P energy: -23.233
tors. eta vs tors. theta energy: -36.853
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: 10, replica: 9
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -447.868730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.868730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.602700 (E_RNA)
where:
Base-Base interactions energy: -323.448
where: short stacking energy: -133.967
Base-Backbone interact. energy: 1.850
local terms energy: -127.004722
where:
bonds (distance) C4'-P energy: -27.931
bonds (distance) P-C4' energy: -23.354
flat angles C4'-P-C4' energy: -33.032
flat angles P-C4'-P energy: -8.128
tors. eta vs tors. theta energy: -34.560
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: 3
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -558.777078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.777078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.753874 (E_RNA)
where:
Base-Base interactions energy: -376.964
where: short stacking energy: -162.986
Base-Backbone interact. energy: -0.061
local terms energy: -182.729168
where:
bonds (distance) C4'-P energy: -35.194
bonds (distance) P-C4' energy: -35.271
flat angles C4'-P-C4' energy: -39.020
flat angles P-C4'-P energy: -21.201
tors. eta vs tors. theta energy: -52.043
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: 2, replica: 1
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -521.866620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.866620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.986247 (E_RNA)
where:
Base-Base interactions energy: -355.701
where: short stacking energy: -146.368
Base-Backbone interact. energy: -0.137
local terms energy: -167.148480
where:
bonds (distance) C4'-P energy: -29.210
bonds (distance) P-C4' energy: -36.225
flat angles C4'-P-C4' energy: -37.772
flat angles P-C4'-P energy: -25.838
tors. eta vs tors. theta energy: -38.104
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: 3, replica: 6
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -532.637092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.637092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.390498 (E_RNA)
where:
Base-Base interactions energy: -359.385
where: short stacking energy: -150.101
Base-Backbone interact. energy: -0.158
local terms energy: -173.847326
where:
bonds (distance) C4'-P energy: -28.139
bonds (distance) P-C4' energy: -34.745
flat angles C4'-P-C4' energy: -36.321
flat angles P-C4'-P energy: -27.479
tors. eta vs tors. theta energy: -47.163
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -521.803249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.803249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.913460 (E_RNA)
where:
Base-Base interactions energy: -364.841
where: short stacking energy: -148.254
Base-Backbone interact. energy: -0.161
local terms energy: -157.911266
where:
bonds (distance) C4'-P energy: -26.837
bonds (distance) P-C4' energy: -28.279
flat angles C4'-P-C4' energy: -37.867
flat angles P-C4'-P energy: -22.355
tors. eta vs tors. theta energy: -42.573
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: 5
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -483.348535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.348535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.391561 (E_RNA)
where:
Base-Base interactions energy: -333.290
where: short stacking energy: -128.524
Base-Backbone interact. energy: 0.647
local terms energy: -150.749330
where:
bonds (distance) C4'-P energy: -31.991
bonds (distance) P-C4' energy: -36.047
flat angles C4'-P-C4' energy: -26.941
flat angles P-C4'-P energy: -15.921
tors. eta vs tors. theta energy: -39.850
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: 4
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -487.270939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.270939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.818467 (E_RNA)
where:
Base-Base interactions energy: -329.295
where: short stacking energy: -138.971
Base-Backbone interact. energy: -0.260
local terms energy: -158.263016
where:
bonds (distance) C4'-P energy: -28.955
bonds (distance) P-C4' energy: -29.098
flat angles C4'-P-C4' energy: -37.563
flat angles P-C4'-P energy: -26.236
tors. eta vs tors. theta energy: -36.411
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -481.644402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.644402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.086841 (E_RNA)
where:
Base-Base interactions energy: -335.940
where: short stacking energy: -135.440
Base-Backbone interact. energy: -0.074
local terms energy: -146.072734
where:
bonds (distance) C4'-P energy: -24.893
bonds (distance) P-C4' energy: -27.733
flat angles C4'-P-C4' energy: -40.540
flat angles P-C4'-P energy: -19.190
tors. eta vs tors. theta energy: -33.717
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: 2
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -465.994674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.994674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.906510 (E_RNA)
where:
Base-Base interactions energy: -321.220
where: short stacking energy: -136.122
Base-Backbone interact. energy: -0.223
local terms energy: -145.463145
where:
bonds (distance) C4'-P energy: -25.713
bonds (distance) P-C4' energy: -29.507
flat angles C4'-P-C4' energy: -37.829
flat angles P-C4'-P energy: -16.215
tors. eta vs tors. theta energy: -36.199
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -445.916617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.916617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.215507 (E_RNA)
where:
Base-Base interactions energy: -312.670
where: short stacking energy: -133.206
Base-Backbone interact. energy: 0.389
local terms energy: -134.934563
where:
bonds (distance) C4'-P energy: -24.260
bonds (distance) P-C4' energy: -31.639
flat angles C4'-P-C4' energy: -27.012
flat angles P-C4'-P energy: -14.125
tors. eta vs tors. theta energy: -37.899
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: 10, replica: 9
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -449.687082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.687082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.497998 (E_RNA)
where:
Base-Base interactions energy: -316.823
where: short stacking energy: -142.812
Base-Backbone interact. energy: -0.871
local terms energy: -132.804474
where:
bonds (distance) C4'-P energy: -19.521
bonds (distance) P-C4' energy: -23.088
flat angles C4'-P-C4' energy: -31.629
flat angles P-C4'-P energy: -19.421
tors. eta vs tors. theta energy: -39.145
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -541.936245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.936245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.005715 (E_RNA)
where:
Base-Base interactions energy: -373.281
where: short stacking energy: -162.775
Base-Backbone interact. energy: 0.280
local terms energy: -169.004616
where:
bonds (distance) C4'-P energy: -27.093
bonds (distance) P-C4' energy: -30.306
flat angles C4'-P-C4' energy: -42.784
flat angles P-C4'-P energy: -21.204
tors. eta vs tors. theta energy: -47.617
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -548.997508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.997508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.403464 (E_RNA)
where:
Base-Base interactions energy: -373.752
where: short stacking energy: -159.775
Base-Backbone interact. energy: 0.859
local terms energy: -176.510402
where:
bonds (distance) C4'-P energy: -30.383
bonds (distance) P-C4' energy: -31.057
flat angles C4'-P-C4' energy: -37.249
flat angles P-C4'-P energy: -27.989
tors. eta vs tors. theta energy: -49.832
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: 7
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -533.987820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.987820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.238690 (E_RNA)
where:
Base-Base interactions energy: -365.887
where: short stacking energy: -141.092
Base-Backbone interact. energy: -0.312
local terms energy: -168.039991
where:
bonds (distance) C4'-P energy: -30.662
bonds (distance) P-C4' energy: -32.247
flat angles C4'-P-C4' energy: -38.473
flat angles P-C4'-P energy: -24.324
tors. eta vs tors. theta energy: -42.333
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: 6
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -513.792903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.792903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.694307 (E_RNA)
where:
Base-Base interactions energy: -352.145
where: short stacking energy: -145.273
Base-Backbone interact. energy: -0.128
local terms energy: -162.421022
where:
bonds (distance) C4'-P energy: -26.540
bonds (distance) P-C4' energy: -24.394
flat angles C4'-P-C4' energy: -38.111
flat angles P-C4'-P energy: -26.950
tors. eta vs tors. theta energy: -46.426
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: 4
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -498.344933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.344933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.569843 (E_RNA)
where:
Base-Base interactions energy: -335.827
where: short stacking energy: -141.797
Base-Backbone interact. energy: -0.028
local terms energy: -163.715115
where:
bonds (distance) C4'-P energy: -29.723
bonds (distance) P-C4' energy: -32.552
flat angles C4'-P-C4' energy: -36.569
flat angles P-C4'-P energy: -24.525
tors. eta vs tors. theta energy: -40.346
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -485.891500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.891500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.846386 (E_RNA)
where:
Base-Base interactions energy: -343.562
where: short stacking energy: -137.492
Base-Backbone interact. energy: -1.381
local terms energy: -141.903681
where:
bonds (distance) C4'-P energy: -23.456
bonds (distance) P-C4' energy: -28.798
flat angles C4'-P-C4' energy: -33.666
flat angles P-C4'-P energy: -19.423
tors. eta vs tors. theta energy: -36.561
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -481.779516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.779516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.195407 (E_RNA)
where:
Base-Base interactions energy: -320.364
where: short stacking energy: -131.714
Base-Backbone interact. energy: -0.834
local terms energy: -160.997083
where:
bonds (distance) C4'-P energy: -30.778
bonds (distance) P-C4' energy: -32.249
flat angles C4'-P-C4' energy: -34.244
flat angles P-C4'-P energy: -22.600
tors. eta vs tors. theta energy: -41.126
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -479.337551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.337551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.052328 (E_RNA)
where:
Base-Base interactions energy: -325.296
where: short stacking energy: -134.373
Base-Backbone interact. energy: 0.365
local terms energy: -155.121376
where:
bonds (distance) C4'-P energy: -30.688
bonds (distance) P-C4' energy: -30.306
flat angles C4'-P-C4' energy: -30.658
flat angles P-C4'-P energy: -18.973
tors. eta vs tors. theta energy: -44.496
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: 8
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -446.175857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.175857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.233560 (E_RNA)
where:
Base-Base interactions energy: -300.957
where: short stacking energy: -120.276
Base-Backbone interact. energy: -1.178
local terms energy: -145.098155
where:
bonds (distance) C4'-P energy: -16.886
bonds (distance) P-C4' energy: -31.499
flat angles C4'-P-C4' energy: -37.745
flat angles P-C4'-P energy: -20.223
tors. eta vs tors. theta energy: -38.745
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -431.834517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.834517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.317756 (E_RNA)
where:
Base-Base interactions energy: -305.541
where: short stacking energy: -119.517
Base-Backbone interact. energy: 1.982
local terms energy: -128.758187
where:
bonds (distance) C4'-P energy: -23.709
bonds (distance) P-C4' energy: -23.839
flat angles C4'-P-C4' energy: -25.898
flat angles P-C4'-P energy: -20.283
tors. eta vs tors. theta energy: -35.030
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -543.225122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.225122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.426271 (E_RNA)
where:
Base-Base interactions energy: -370.749
where: short stacking energy: -157.443
Base-Backbone interact. energy: -0.377
local terms energy: -172.300430
where:
bonds (distance) C4'-P energy: -35.692
bonds (distance) P-C4' energy: -37.273
flat angles C4'-P-C4' energy: -34.583
flat angles P-C4'-P energy: -19.085
tors. eta vs tors. theta energy: -45.667
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -555.537157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.537157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.130457 (E_RNA)
where:
Base-Base interactions energy: -377.395
where: short stacking energy: -160.065
Base-Backbone interact. energy: -0.492
local terms energy: -178.242835
where:
bonds (distance) C4'-P energy: -29.064
bonds (distance) P-C4' energy: -32.964
flat angles C4'-P-C4' energy: -34.695
flat angles P-C4'-P energy: -31.038
tors. eta vs tors. theta energy: -50.483
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -509.440423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.440423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.213729 (E_RNA)
where:
Base-Base interactions energy: -356.066
where: short stacking energy: -137.698
Base-Backbone interact. energy: 0.999
local terms energy: -155.146197
where:
bonds (distance) C4'-P energy: -27.498
bonds (distance) P-C4' energy: -32.845
flat angles C4'-P-C4' energy: -31.719
flat angles P-C4'-P energy: -24.337
tors. eta vs tors. theta energy: -38.747
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -523.551420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.551420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.947483 (E_RNA)
where:
Base-Base interactions energy: -348.557
where: short stacking energy: -141.656
Base-Backbone interact. energy: -0.400
local terms energy: -174.990448
where:
bonds (distance) C4'-P energy: -35.721
bonds (distance) P-C4' energy: -34.403
flat angles C4'-P-C4' energy: -32.068
flat angles P-C4'-P energy: -26.652
tors. eta vs tors. theta energy: -46.146
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: 4
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -499.906935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.906935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.253428 (E_RNA)
where:
Base-Base interactions energy: -336.750
where: short stacking energy: -140.721
Base-Backbone interact. energy: -0.625
local terms energy: -162.878800
where:
bonds (distance) C4'-P energy: -29.429
bonds (distance) P-C4' energy: -35.055
flat angles C4'-P-C4' energy: -35.663
flat angles P-C4'-P energy: -23.484
tors. eta vs tors. theta energy: -39.248
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -503.003450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.003450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.439216 (E_RNA)
where:
Base-Base interactions energy: -343.457
where: short stacking energy: -132.768
Base-Backbone interact. energy: 0.526
local terms energy: -160.508369
where:
bonds (distance) C4'-P energy: -30.325
bonds (distance) P-C4' energy: -35.707
flat angles C4'-P-C4' energy: -30.570
flat angles P-C4'-P energy: -24.533
tors. eta vs tors. theta energy: -39.373
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -481.824851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.824851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.170940 (E_RNA)
where:
Base-Base interactions energy: -335.021
where: short stacking energy: -146.740
Base-Backbone interact. energy: -0.103
local terms energy: -148.046852
where:
bonds (distance) C4'-P energy: -25.754
bonds (distance) P-C4' energy: -32.143
flat angles C4'-P-C4' energy: -28.142
flat angles P-C4'-P energy: -22.954
tors. eta vs tors. theta energy: -39.054
Dist. restrs. and SS energy: 1.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -440.497142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.497142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.742074 (E_RNA)
where:
Base-Base interactions energy: -306.420
where: short stacking energy: -125.317
Base-Backbone interact. energy: -0.918
local terms energy: -134.404735
where:
bonds (distance) C4'-P energy: -28.224
bonds (distance) P-C4' energy: -26.839
flat angles C4'-P-C4' energy: -21.762
flat angles P-C4'-P energy: -22.548
tors. eta vs tors. theta energy: -35.031
Dist. restrs. and SS energy: 1.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -452.269954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.269954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.294490 (E_RNA)
where:
Base-Base interactions energy: -326.872
where: short stacking energy: -117.922
Base-Backbone interact. energy: -0.862
local terms energy: -125.560256
where:
bonds (distance) C4'-P energy: -21.939
bonds (distance) P-C4' energy: -27.741
flat angles C4'-P-C4' energy: -26.913
flat angles P-C4'-P energy: -22.636
tors. eta vs tors. theta energy: -26.331
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -458.051298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.051298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.976244 (E_RNA)
where:
Base-Base interactions energy: -319.964
where: short stacking energy: -127.042
Base-Backbone interact. energy: 1.614
local terms energy: -140.626066
where:
bonds (distance) C4'-P energy: -26.384
bonds (distance) P-C4' energy: -35.466
flat angles C4'-P-C4' energy: -22.466
flat angles P-C4'-P energy: -23.027
tors. eta vs tors. theta energy: -33.284
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: 1, replica: 3
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -556.577928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.577928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.851764 (E_RNA)
where:
Base-Base interactions energy: -391.749
where: short stacking energy: -168.355
Base-Backbone interact. energy: 0.396
local terms energy: -165.499313
where:
bonds (distance) C4'-P energy: -31.901
bonds (distance) P-C4' energy: -27.170
flat angles C4'-P-C4' energy: -34.913
flat angles P-C4'-P energy: -18.399
tors. eta vs tors. theta energy: -53.117
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -541.739573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.739573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.851728 (E_RNA)
where:
Base-Base interactions energy: -371.683
where: short stacking energy: -156.987
Base-Backbone interact. energy: 0.378
local terms energy: -170.546638
where:
bonds (distance) C4'-P energy: -25.302
bonds (distance) P-C4' energy: -35.644
flat angles C4'-P-C4' energy: -35.768
flat angles P-C4'-P energy: -24.045
tors. eta vs tors. theta energy: -49.788
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -532.677253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.677253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.110305 (E_RNA)
where:
Base-Base interactions energy: -365.863
where: short stacking energy: -160.083
Base-Backbone interact. energy: -0.328
local terms energy: -166.919260
where:
bonds (distance) C4'-P energy: -33.705
bonds (distance) P-C4' energy: -31.633
flat angles C4'-P-C4' energy: -34.615
flat angles P-C4'-P energy: -23.315
tors. eta vs tors. theta energy: -43.652
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -522.882801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.882801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.583901 (E_RNA)
where:
Base-Base interactions energy: -366.078
where: short stacking energy: -149.746
Base-Backbone interact. energy: -0.018
local terms energy: -157.488204
where:
bonds (distance) C4'-P energy: -23.451
bonds (distance) P-C4' energy: -38.765
flat angles C4'-P-C4' energy: -31.842
flat angles P-C4'-P energy: -18.970
tors. eta vs tors. theta energy: -44.460
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -499.740426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.740426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.553554 (E_RNA)
where:
Base-Base interactions energy: -330.650
where: short stacking energy: -133.571
Base-Backbone interact. energy: -0.288
local terms energy: -169.615466
where:
bonds (distance) C4'-P energy: -31.543
bonds (distance) P-C4' energy: -32.228
flat angles C4'-P-C4' energy: -38.210
flat angles P-C4'-P energy: -22.774
tors. eta vs tors. theta energy: -44.860
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: 6, replica: 5
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -484.406090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.406090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.190872 (E_RNA)
where:
Base-Base interactions energy: -332.634
where: short stacking energy: -144.610
Base-Backbone interact. energy: -0.311
local terms energy: -153.245417
where:
bonds (distance) C4'-P energy: -26.933
bonds (distance) P-C4' energy: -33.037
flat angles C4'-P-C4' energy: -32.260
flat angles P-C4'-P energy: -16.495
tors. eta vs tors. theta energy: -44.520
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -475.429108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.429108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.291448 (E_RNA)
where:
Base-Base interactions energy: -330.166
where: short stacking energy: -136.380
Base-Backbone interact. energy: -0.224
local terms energy: -145.901097
where:
bonds (distance) C4'-P energy: -27.250
bonds (distance) P-C4' energy: -31.167
flat angles C4'-P-C4' energy: -31.517
flat angles P-C4'-P energy: -18.006
tors. eta vs tors. theta energy: -37.961
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: 8, replica: 8
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -469.090368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.090368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.595118 (E_RNA)
where:
Base-Base interactions energy: -321.766
where: short stacking energy: -137.637
Base-Backbone interact. energy: -0.054
local terms energy: -148.775679
where:
bonds (distance) C4'-P energy: -27.850
bonds (distance) P-C4' energy: -25.247
flat angles C4'-P-C4' energy: -34.065
flat angles P-C4'-P energy: -19.600
tors. eta vs tors. theta energy: -42.013
Dist. restrs. and SS energy: 1.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -463.163393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.163393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.014869 (E_RNA)
where:
Base-Base interactions energy: -304.100
where: short stacking energy: -132.112
Base-Backbone interact. energy: -0.082
local terms energy: -159.832625
where:
bonds (distance) C4'-P energy: -30.481
bonds (distance) P-C4' energy: -30.312
flat angles C4'-P-C4' energy: -34.745
flat angles P-C4'-P energy: -23.938
tors. eta vs tors. theta energy: -40.357
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: 9
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -459.863687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.863687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.326958 (E_RNA)
where:
Base-Base interactions energy: -325.359
where: short stacking energy: -126.766
Base-Backbone interact. energy: -0.941
local terms energy: -134.026773
where:
bonds (distance) C4'-P energy: -25.035
bonds (distance) P-C4' energy: -27.602
flat angles C4'-P-C4' energy: -22.940
flat angles P-C4'-P energy: -20.559
tors. eta vs tors. theta energy: -37.890
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -554.889572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.889572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.601263 (E_RNA)
where:
Base-Base interactions energy: -371.999
where: short stacking energy: -154.348
Base-Backbone interact. energy: -0.299
local terms energy: -183.303188
where:
bonds (distance) C4'-P energy: -36.168
bonds (distance) P-C4' energy: -37.971
flat angles C4'-P-C4' energy: -37.738
flat angles P-C4'-P energy: -25.892
tors. eta vs tors. theta energy: -45.535
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -536.861952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.861952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.553468 (E_RNA)
where:
Base-Base interactions energy: -369.817
where: short stacking energy: -155.426
Base-Backbone interact. energy: -1.004
local terms energy: -166.732552
where:
bonds (distance) C4'-P energy: -33.054
bonds (distance) P-C4' energy: -33.749
flat angles C4'-P-C4' energy: -30.963
flat angles P-C4'-P energy: -22.614
tors. eta vs tors. theta energy: -46.353
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: 1
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -517.919327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.919327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.624920 (E_RNA)
where:
Base-Base interactions energy: -359.206
where: short stacking energy: -152.381
Base-Backbone interact. energy: -0.222
local terms energy: -159.196966
where:
bonds (distance) C4'-P energy: -26.462
bonds (distance) P-C4' energy: -32.742
flat angles C4'-P-C4' energy: -37.685
flat angles P-C4'-P energy: -20.808
tors. eta vs tors. theta energy: -41.499
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -520.907345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.907345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.429699 (E_RNA)
where:
Base-Base interactions energy: -358.691
where: short stacking energy: -157.890
Base-Backbone interact. energy: -0.519
local terms energy: -162.220330
where:
bonds (distance) C4'-P energy: -31.055
bonds (distance) P-C4' energy: -32.942
flat angles C4'-P-C4' energy: -35.593
flat angles P-C4'-P energy: -16.490
tors. eta vs tors. theta energy: -46.141
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: 7
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -516.893061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.893061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.278495 (E_RNA)
where:
Base-Base interactions energy: -350.786
where: short stacking energy: -145.289
Base-Backbone interact. energy: 0.309
local terms energy: -166.801510
where:
bonds (distance) C4'-P energy: -29.736
bonds (distance) P-C4' energy: -33.374
flat angles C4'-P-C4' energy: -33.677
flat angles P-C4'-P energy: -25.953
tors. eta vs tors. theta energy: -44.061
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: 5
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -491.207059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.207059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.633555 (E_RNA)
where:
Base-Base interactions energy: -332.371
where: short stacking energy: -136.093
Base-Backbone interact. energy: 2.273
local terms energy: -161.535718
where:
bonds (distance) C4'-P energy: -31.973
bonds (distance) P-C4' energy: -25.913
flat angles C4'-P-C4' energy: -37.074
flat angles P-C4'-P energy: -21.276
tors. eta vs tors. theta energy: -45.300
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -467.032187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.032187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.517151 (E_RNA)
where:
Base-Base interactions energy: -324.235
where: short stacking energy: -129.320
Base-Backbone interact. energy: 0.043
local terms energy: -143.324577
where:
bonds (distance) C4'-P energy: -23.355
bonds (distance) P-C4' energy: -26.695
flat angles C4'-P-C4' energy: -36.766
flat angles P-C4'-P energy: -17.771
tors. eta vs tors. theta energy: -38.739
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -466.515925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.515925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.919332 (E_RNA)
where:
Base-Base interactions energy: -318.569
where: short stacking energy: -124.188
Base-Backbone interact. energy: 2.692
local terms energy: -151.042380
where:
bonds (distance) C4'-P energy: -29.697
bonds (distance) P-C4' energy: -22.500
flat angles C4'-P-C4' energy: -35.804
flat angles P-C4'-P energy: -19.010
tors. eta vs tors. theta energy: -44.031
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: 249
Temperature: 1.300000
Total energy: -448.224948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.224948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.881552 (E_RNA)
where:
Base-Base interactions energy: -313.753
where: short stacking energy: -132.901
Base-Backbone interact. energy: 1.486
local terms energy: -137.614848
where:
bonds (distance) C4'-P energy: -24.842
bonds (distance) P-C4' energy: -34.049
flat angles C4'-P-C4' energy: -25.672
flat angles P-C4'-P energy: -19.919
tors. eta vs tors. theta energy: -33.133
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -446.425982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.425982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.206477 (E_RNA)
where:
Base-Base interactions energy: -306.221
where: short stacking energy: -119.657
Base-Backbone interact. energy: -0.526
local terms energy: -142.459399
where:
bonds (distance) C4'-P energy: -28.123
bonds (distance) P-C4' energy: -26.846
flat angles C4'-P-C4' energy: -30.865
flat angles P-C4'-P energy: -18.989
tors. eta vs tors. theta energy: -37.635
Dist. restrs. and SS energy: 2.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -561.074955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.074955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.713621 (E_RNA)
where:
Base-Base interactions energy: -389.517
where: short stacking energy: -171.557
Base-Backbone interact. energy: -0.810
local terms energy: -171.386658
where:
bonds (distance) C4'-P energy: -29.645
bonds (distance) P-C4' energy: -33.737
flat angles C4'-P-C4' energy: -35.681
flat angles P-C4'-P energy: -21.187
tors. eta vs tors. theta energy: -51.137
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: 2, replica: 6
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -526.837220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.837220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.762886 (E_RNA)
where:
Base-Base interactions energy: -353.517
where: short stacking energy: -153.030
Base-Backbone interact. energy: -0.375
local terms energy: -173.871558
where:
bonds (distance) C4'-P energy: -35.364
bonds (distance) P-C4' energy: -33.509
flat angles C4'-P-C4' energy: -34.100
flat angles P-C4'-P energy: -24.081
tors. eta vs tors. theta energy: -46.817
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: 3, replica: 4
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -536.650787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.650787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.438117 (E_RNA)
where:
Base-Base interactions energy: -361.949
where: short stacking energy: -149.954
Base-Backbone interact. energy: -0.623
local terms energy: -174.865375
where:
bonds (distance) C4'-P energy: -36.997
bonds (distance) P-C4' energy: -31.827
flat angles C4'-P-C4' energy: -36.114
flat angles P-C4'-P energy: -25.594
tors. eta vs tors. theta energy: -44.334
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -518.009884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.009884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.409014 (E_RNA)
where:
Base-Base interactions energy: -361.374
where: short stacking energy: -146.264
Base-Backbone interact. energy: -0.806
local terms energy: -156.228768
where:
bonds (distance) C4'-P energy: -32.613
bonds (distance) P-C4' energy: -30.985
flat angles C4'-P-C4' energy: -30.980
flat angles P-C4'-P energy: -21.188
tors. eta vs tors. theta energy: -40.463
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -499.074559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.074559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.668278 (E_RNA)
where:
Base-Base interactions energy: -336.083
where: short stacking energy: -136.789
Base-Backbone interact. energy: -0.617
local terms energy: -162.968191
where:
bonds (distance) C4'-P energy: -31.287
bonds (distance) P-C4' energy: -30.568
flat angles C4'-P-C4' energy: -32.384
flat angles P-C4'-P energy: -22.505
tors. eta vs tors. theta energy: -46.223
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: 5
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -491.081341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.081341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.207903 (E_RNA)
where:
Base-Base interactions energy: -344.245
where: short stacking energy: -138.855
Base-Backbone interact. energy: -0.495
local terms energy: -146.467695
where:
bonds (distance) C4'-P energy: -22.015
bonds (distance) P-C4' energy: -31.830
flat angles C4'-P-C4' energy: -33.569
flat angles P-C4'-P energy: -13.547
tors. eta vs tors. theta energy: -45.506
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -478.463767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.463767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.044930 (E_RNA)
where:
Base-Base interactions energy: -335.555
where: short stacking energy: -145.424
Base-Backbone interact. energy: -0.103
local terms energy: -143.387330
where:
bonds (distance) C4'-P energy: -20.106
bonds (distance) P-C4' energy: -33.372
flat angles C4'-P-C4' energy: -33.371
flat angles P-C4'-P energy: -17.294
tors. eta vs tors. theta energy: -39.246
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: 8, replica: 10
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -475.707944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.707944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.352690 (E_RNA)
where:
Base-Base interactions energy: -317.680
where: short stacking energy: -131.931
Base-Backbone interact. energy: 0.086
local terms energy: -158.758635
where:
bonds (distance) C4'-P energy: -28.726
bonds (distance) P-C4' energy: -30.145
flat angles C4'-P-C4' energy: -31.249
flat angles P-C4'-P energy: -25.303
tors. eta vs tors. theta energy: -43.336
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: 9
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -471.535439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.535439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.997452 (E_RNA)
where:
Base-Base interactions energy: -323.786
where: short stacking energy: -128.621
Base-Backbone interact. energy: -0.254
local terms energy: -147.957309
where:
bonds (distance) C4'-P energy: -26.743
bonds (distance) P-C4' energy: -29.389
flat angles C4'-P-C4' energy: -30.615
flat angles P-C4'-P energy: -20.264
tors. eta vs tors. theta energy: -40.947
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: 8
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -448.983659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.983659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.388640 (E_RNA)
where:
Base-Base interactions energy: -318.190
where: short stacking energy: -131.344
Base-Backbone interact. energy: 1.335
local terms energy: -132.534003
where:
bonds (distance) C4'-P energy: -26.976
bonds (distance) P-C4' energy: -17.272
flat angles C4'-P-C4' energy: -32.255
flat angles P-C4'-P energy: -21.318
tors. eta vs tors. theta energy: -34.714
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: 1, replica: 3
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -566.375964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.375964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.924191 (E_RNA)
where:
Base-Base interactions energy: -387.506
where: short stacking energy: -155.812
Base-Backbone interact. energy: -0.581
local terms energy: -178.837205
where:
bonds (distance) C4'-P energy: -33.498
bonds (distance) P-C4' energy: -35.553
flat angles C4'-P-C4' energy: -31.454
flat angles P-C4'-P energy: -25.536
tors. eta vs tors. theta energy: -52.796
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: 6
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -541.165282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.165282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.398502 (E_RNA)
where:
Base-Base interactions energy: -366.918
where: short stacking energy: -165.518
Base-Backbone interact. energy: -0.154
local terms energy: -174.326855
where:
bonds (distance) C4'-P energy: -30.283
bonds (distance) P-C4' energy: -33.663
flat angles C4'-P-C4' energy: -39.398
flat angles P-C4'-P energy: -22.352
tors. eta vs tors. theta energy: -48.631
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: 251
Temperature: 1.000000
Total energy: -532.134769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.134769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.596445 (E_RNA)
where:
Base-Base interactions energy: -363.127
where: short stacking energy: -152.069
Base-Backbone interact. energy: -0.670
local terms energy: -168.798637
where:
bonds (distance) C4'-P energy: -32.315
bonds (distance) P-C4' energy: -34.931
flat angles C4'-P-C4' energy: -32.062
flat angles P-C4'-P energy: -19.492
tors. eta vs tors. theta energy: -50.000
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: 1
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -511.488142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.488142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.296898 (E_RNA)
where:
Base-Base interactions energy: -356.414
where: short stacking energy: -150.994
Base-Backbone interact. energy: -0.119
local terms energy: -155.763863
where:
bonds (distance) C4'-P energy: -27.968
bonds (distance) P-C4' energy: -30.045
flat angles C4'-P-C4' energy: -35.274
flat angles P-C4'-P energy: -19.339
tors. eta vs tors. theta energy: -43.139
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -498.229611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.229611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.649309 (E_RNA)
where:
Base-Base interactions energy: -357.530
where: short stacking energy: -136.970
Base-Backbone interact. energy: 1.447
local terms energy: -142.566200
where:
bonds (distance) C4'-P energy: -25.269
bonds (distance) P-C4' energy: -29.530
flat angles C4'-P-C4' energy: -26.524
flat angles P-C4'-P energy: -20.000
tors. eta vs tors. theta energy: -41.243
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -487.295972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.295972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.365470 (E_RNA)
where:
Base-Base interactions energy: -329.751
where: short stacking energy: -131.758
Base-Backbone interact. energy: -0.266
local terms energy: -158.348179
where:
bonds (distance) C4'-P energy: -33.020
bonds (distance) P-C4' energy: -35.055
flat angles C4'-P-C4' energy: -30.696
flat angles P-C4'-P energy: -18.643
tors. eta vs tors. theta energy: -40.934
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: 2
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -468.793085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.793085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.868902 (E_RNA)
where:
Base-Base interactions energy: -333.846
where: short stacking energy: -129.952
Base-Backbone interact. energy: -0.900
local terms energy: -135.122920
where:
bonds (distance) C4'-P energy: -28.709
bonds (distance) P-C4' energy: -23.888
flat angles C4'-P-C4' energy: -30.862
flat angles P-C4'-P energy: -16.110
tors. eta vs tors. theta energy: -35.554
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -472.074690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.074690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.435837 (E_RNA)
where:
Base-Base interactions energy: -346.261
where: short stacking energy: -135.273
Base-Backbone interact. energy: -0.903
local terms energy: -125.271699
where:
bonds (distance) C4'-P energy: -17.237
bonds (distance) P-C4' energy: -29.145
flat angles C4'-P-C4' energy: -31.103
flat angles P-C4'-P energy: -7.615
tors. eta vs tors. theta energy: -40.172
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -445.538977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.538977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.098634 (E_RNA)
where:
Base-Base interactions energy: -300.771
where: short stacking energy: -128.727
Base-Backbone interact. energy: -0.560
local terms energy: -144.767377
where:
bonds (distance) C4'-P energy: -33.746
bonds (distance) P-C4' energy: -27.574
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -12.726
tors. eta vs tors. theta energy: -38.764
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: 251
Temperature: 1.350000
Total energy: -436.097158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.097158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.894987 (E_RNA)
where:
Base-Base interactions energy: -296.668
where: short stacking energy: -120.561
Base-Backbone interact. energy: -0.320
local terms energy: -140.907050
where:
bonds (distance) C4'-P energy: -26.772
bonds (distance) P-C4' energy: -31.597
flat angles C4'-P-C4' energy: -27.830
flat angles P-C4'-P energy: -21.858
tors. eta vs tors. theta energy: -32.850
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -567.175376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.175376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.483511 (E_RNA)
where:
Base-Base interactions energy: -390.603
where: short stacking energy: -164.991
Base-Backbone interact. energy: -0.508
local terms energy: -176.372435
where:
bonds (distance) C4'-P energy: -34.022
bonds (distance) P-C4' energy: -32.736
flat angles C4'-P-C4' energy: -36.906
flat angles P-C4'-P energy: -22.311
tors. eta vs tors. theta energy: -50.397
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: 252
Temperature: 0.950000
Total energy: -540.259768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.259768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.626044 (E_RNA)
where:
Base-Base interactions energy: -364.825
where: short stacking energy: -155.123
Base-Backbone interact. energy: 0.883
local terms energy: -176.684141
where:
bonds (distance) C4'-P energy: -33.584
bonds (distance) P-C4' energy: -31.114
flat angles C4'-P-C4' energy: -36.229
flat angles P-C4'-P energy: -25.756
tors. eta vs tors. theta energy: -50.002
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: 252
Temperature: 1.000000
Total energy: -530.700604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.700604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.896900 (E_RNA)
where:
Base-Base interactions energy: -352.841
where: short stacking energy: -151.686
Base-Backbone interact. energy: 0.062
local terms energy: -178.117848
where:
bonds (distance) C4'-P energy: -32.817
bonds (distance) P-C4' energy: -33.139
flat angles C4'-P-C4' energy: -38.519
flat angles P-C4'-P energy: -24.642
tors. eta vs tors. theta energy: -49.001
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -512.086563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.086563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.869221 (E_RNA)
where:
Base-Base interactions energy: -358.987
where: short stacking energy: -138.015
Base-Backbone interact. energy: 1.272
local terms energy: -155.154352
where:
bonds (distance) C4'-P energy: -30.883
bonds (distance) P-C4' energy: -32.383
flat angles C4'-P-C4' energy: -30.955
flat angles P-C4'-P energy: -22.239
tors. eta vs tors. theta energy: -38.694
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -505.674539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.674539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.865083 (E_RNA)
where:
Base-Base interactions energy: -347.752
where: short stacking energy: -142.504
Base-Backbone interact. energy: -0.263
local terms energy: -157.850071
where:
bonds (distance) C4'-P energy: -30.346
bonds (distance) P-C4' energy: -29.683
flat angles C4'-P-C4' energy: -32.680
flat angles P-C4'-P energy: -20.496
tors. eta vs tors. theta energy: -44.644
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: 6, replica: 7
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -503.971891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.971891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.604927 (E_RNA)
where:
Base-Base interactions energy: -343.054
where: short stacking energy: -140.587
Base-Backbone interact. energy: -0.039
local terms energy: -161.512085
where:
bonds (distance) C4'-P energy: -29.716
bonds (distance) P-C4' energy: -34.068
flat angles C4'-P-C4' energy: -33.938
flat angles P-C4'-P energy: -20.340
tors. eta vs tors. theta energy: -43.451
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -463.807770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.807770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.782883 (E_RNA)
where:
Base-Base interactions energy: -311.641
where: short stacking energy: -132.151
Base-Backbone interact. energy: -0.514
local terms energy: -153.628138
where:
bonds (distance) C4'-P energy: -27.845
bonds (distance) P-C4' energy: -34.062
flat angles C4'-P-C4' energy: -31.549
flat angles P-C4'-P energy: -20.371
tors. eta vs tors. theta energy: -39.802
Dist. restrs. and SS energy: 1.975 (S_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: 252
Temperature: 1.250000
Total energy: -478.483504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.483504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.770647 (E_RNA)
where:
Base-Base interactions energy: -337.459
where: short stacking energy: -132.241
Base-Backbone interact. energy: -2.400
local terms energy: -138.911625
where:
bonds (distance) C4'-P energy: -15.064
bonds (distance) P-C4' energy: -28.902
flat angles C4'-P-C4' energy: -34.083
flat angles P-C4'-P energy: -22.232
tors. eta vs tors. theta energy: -38.632
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: 10
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -428.562483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.562483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.136902 (E_RNA)
where:
Base-Base interactions energy: -291.813
where: short stacking energy: -110.678
Base-Backbone interact. energy: -1.575
local terms energy: -135.748693
where:
bonds (distance) C4'-P energy: -26.821
bonds (distance) P-C4' energy: -27.778
flat angles C4'-P-C4' energy: -27.193
flat angles P-C4'-P energy: -19.871
tors. eta vs tors. theta energy: -34.086
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -432.155959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.155959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.753029 (E_RNA)
where:
Base-Base interactions energy: -299.474
where: short stacking energy: -111.940
Base-Backbone interact. energy: -0.745
local terms energy: -132.534111
where:
bonds (distance) C4'-P energy: -28.083
bonds (distance) P-C4' energy: -26.902
flat angles C4'-P-C4' energy: -32.146
flat angles P-C4'-P energy: -17.606
tors. eta vs tors. theta energy: -27.797
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: 3
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -558.359531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.359531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.736126 (E_RNA)
where:
Base-Base interactions energy: -375.963
where: short stacking energy: -163.665
Base-Backbone interact. energy: -0.381
local terms energy: -182.391359
where:
bonds (distance) C4'-P energy: -39.823
bonds (distance) P-C4' energy: -31.669
flat angles C4'-P-C4' energy: -38.438
flat angles P-C4'-P energy: -23.603
tors. eta vs tors. theta energy: -48.860
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -551.651158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.651158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.619647 (E_RNA)
where:
Base-Base interactions energy: -376.799
where: short stacking energy: -162.816
Base-Backbone interact. energy: -0.033
local terms energy: -175.787975
where:
bonds (distance) C4'-P energy: -33.155
bonds (distance) P-C4' energy: -30.232
flat angles C4'-P-C4' energy: -35.761
flat angles P-C4'-P energy: -26.599
tors. eta vs tors. theta energy: -50.041
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: 3, replica: 4
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -528.275141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.275141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.514647 (E_RNA)
where:
Base-Base interactions energy: -361.890
where: short stacking energy: -158.367
Base-Backbone interact. energy: 0.779
local terms energy: -167.404034
where:
bonds (distance) C4'-P energy: -33.105
bonds (distance) P-C4' energy: -33.328
flat angles C4'-P-C4' energy: -29.519
flat angles P-C4'-P energy: -26.780
tors. eta vs tors. theta energy: -44.672
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: 1
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -510.429744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.429744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.538640 (E_RNA)
where:
Base-Base interactions energy: -357.310
where: short stacking energy: -155.487
Base-Backbone interact. energy: -0.230
local terms energy: -153.999020
where:
bonds (distance) C4'-P energy: -23.921
bonds (distance) P-C4' energy: -26.743
flat angles C4'-P-C4' energy: -34.258
flat angles P-C4'-P energy: -19.992
tors. eta vs tors. theta energy: -49.085
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -496.442857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.442857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.830832 (E_RNA)
where:
Base-Base interactions energy: -337.162
where: short stacking energy: -133.874
Base-Backbone interact. energy: -0.279
local terms energy: -159.389394
where:
bonds (distance) C4'-P energy: -32.193
bonds (distance) P-C4' energy: -34.647
flat angles C4'-P-C4' energy: -26.767
flat angles P-C4'-P energy: -20.554
tors. eta vs tors. theta energy: -45.228
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: 7
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -498.167227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.167227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.396146 (E_RNA)
where:
Base-Base interactions energy: -350.402
where: short stacking energy: -135.234
Base-Backbone interact. energy: -1.370
local terms energy: -146.624364
where:
bonds (distance) C4'-P energy: -29.549
bonds (distance) P-C4' energy: -30.058
flat angles C4'-P-C4' energy: -33.627
flat angles P-C4'-P energy: -16.713
tors. eta vs tors. theta energy: -36.678
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: 7, replica: 2
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -467.282745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.282745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.091446 (E_RNA)
where:
Base-Base interactions energy: -316.925
where: short stacking energy: -126.063
Base-Backbone interact. energy: -0.406
local terms energy: -150.760448
where:
bonds (distance) C4'-P energy: -32.073
bonds (distance) P-C4' energy: -32.628
flat angles C4'-P-C4' energy: -25.073
flat angles P-C4'-P energy: -24.143
tors. eta vs tors. theta energy: -36.844
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: 9
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -476.078931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.078931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.872981 (E_RNA)
where:
Base-Base interactions energy: -324.655
where: short stacking energy: -124.869
Base-Backbone interact. energy: 0.623
local terms energy: -152.840498
where:
bonds (distance) C4'-P energy: -28.634
bonds (distance) P-C4' energy: -29.688
flat angles C4'-P-C4' energy: -31.951
flat angles P-C4'-P energy: -22.478
tors. eta vs tors. theta energy: -40.089
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -432.503088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.503088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.891394 (E_RNA)
where:
Base-Base interactions energy: -283.635
where: short stacking energy: -112.340
Base-Backbone interact. energy: -0.185
local terms energy: -149.070854
where:
bonds (distance) C4'-P energy: -26.217
bonds (distance) P-C4' energy: -32.503
flat angles C4'-P-C4' energy: -32.359
flat angles P-C4'-P energy: -18.123
tors. eta vs tors. theta energy: -39.869
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: 8
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -419.918295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.918295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.280271 (E_RNA)
where:
Base-Base interactions energy: -306.377
where: short stacking energy: -112.735
Base-Backbone interact. energy: 3.448
local terms energy: -117.351287
where:
bonds (distance) C4'-P energy: -26.811
bonds (distance) P-C4' energy: -26.174
flat angles C4'-P-C4' energy: -25.148
flat angles P-C4'-P energy: -15.398
tors. eta vs tors. theta energy: -23.821
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -561.646933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.646933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.985648 (E_RNA)
where:
Base-Base interactions energy: -379.771
where: short stacking energy: -161.226
Base-Backbone interact. energy: -1.154
local terms energy: -181.060549
where:
bonds (distance) C4'-P energy: -37.215
bonds (distance) P-C4' energy: -29.498
flat angles C4'-P-C4' energy: -38.216
flat angles P-C4'-P energy: -28.438
tors. eta vs tors. theta energy: -47.693
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -546.730903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.730903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.020957 (E_RNA)
where:
Base-Base interactions energy: -380.004
where: short stacking energy: -156.005
Base-Backbone interact. energy: 0.113
local terms energy: -167.130377
where:
bonds (distance) C4'-P energy: -33.523
bonds (distance) P-C4' energy: -30.826
flat angles C4'-P-C4' energy: -34.524
flat angles P-C4'-P energy: -22.210
tors. eta vs tors. theta energy: -46.049
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -510.181535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.181535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.448791 (E_RNA)
where:
Base-Base interactions energy: -367.926
where: short stacking energy: -148.586
Base-Backbone interact. energy: -0.591
local terms energy: -141.932408
where:
bonds (distance) C4'-P energy: -23.950
bonds (distance) P-C4' energy: -30.519
flat angles C4'-P-C4' energy: -33.384
flat angles P-C4'-P energy: -17.373
tors. eta vs tors. theta energy: -36.707
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -518.230125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.230125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.017813 (E_RNA)
where:
Base-Base interactions energy: -343.373
where: short stacking energy: -151.236
Base-Backbone interact. energy: -1.295
local terms energy: -174.349728
where:
bonds (distance) C4'-P energy: -36.955
bonds (distance) P-C4' energy: -32.240
flat angles C4'-P-C4' energy: -35.453
flat angles P-C4'-P energy: -22.934
tors. eta vs tors. theta energy: -46.769
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: 5
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -509.598907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.598907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.958153 (E_RNA)
where:
Base-Base interactions energy: -349.391
where: short stacking energy: -143.285
Base-Backbone interact. energy: -0.463
local terms energy: -160.103718
where:
bonds (distance) C4'-P energy: -32.641
bonds (distance) P-C4' energy: -31.442
flat angles C4'-P-C4' energy: -35.238
flat angles P-C4'-P energy: -15.221
tors. eta vs tors. theta energy: -45.563
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: 7
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -497.578702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.578702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.717022 (E_RNA)
where:
Base-Base interactions energy: -345.453
where: short stacking energy: -146.510
Base-Backbone interact. energy: -0.740
local terms energy: -151.524362
where:
bonds (distance) C4'-P energy: -24.949
bonds (distance) P-C4' energy: -28.092
flat angles C4'-P-C4' energy: -36.517
flat angles P-C4'-P energy: -25.039
tors. eta vs tors. theta energy: -36.927
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: 2
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -483.685733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.685733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.573294 (E_RNA)
where:
Base-Base interactions energy: -336.833
where: short stacking energy: -140.520
Base-Backbone interact. energy: -0.155
local terms energy: -147.585386
where:
bonds (distance) C4'-P energy: -28.978
bonds (distance) P-C4' energy: -31.931
flat angles C4'-P-C4' energy: -32.128
flat angles P-C4'-P energy: -15.199
tors. eta vs tors. theta energy: -39.350
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: 9
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -476.065689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.065689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.018889 (E_RNA)
where:
Base-Base interactions energy: -333.627
where: short stacking energy: -127.110
Base-Backbone interact. energy: -0.613
local terms energy: -142.778624
where:
bonds (distance) C4'-P energy: -26.701
bonds (distance) P-C4' energy: -25.692
flat angles C4'-P-C4' energy: -32.737
flat angles P-C4'-P energy: -21.802
tors. eta vs tors. theta energy: -35.848
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -436.131782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.131782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.567819 (E_RNA)
where:
Base-Base interactions energy: -308.811
where: short stacking energy: -125.990
Base-Backbone interact. energy: -0.552
local terms energy: -127.204929
where:
bonds (distance) C4'-P energy: -17.376
bonds (distance) P-C4' energy: -32.138
flat angles C4'-P-C4' energy: -25.233
flat angles P-C4'-P energy: -18.494
tors. eta vs tors. theta energy: -33.964
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: 10, replica: 8
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -441.260124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.260124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.546784 (E_RNA)
where:
Base-Base interactions energy: -315.867
where: short stacking energy: -120.048
Base-Backbone interact. energy: 0.291
local terms energy: -125.970324
where:
bonds (distance) C4'-P energy: -27.343
bonds (distance) P-C4' energy: -19.509
flat angles C4'-P-C4' energy: -27.740
flat angles P-C4'-P energy: -17.770
tors. eta vs tors. theta energy: -33.609
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -550.747297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.747297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.426827 (E_RNA)
where:
Base-Base interactions energy: -370.277
where: short stacking energy: -155.633
Base-Backbone interact. energy: -0.910
local terms energy: -180.239981
where:
bonds (distance) C4'-P energy: -28.481
bonds (distance) P-C4' energy: -39.608
flat angles C4'-P-C4' energy: -35.744
flat angles P-C4'-P energy: -29.140
tors. eta vs tors. theta energy: -47.267
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: 1
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -537.101266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.101266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.393100 (E_RNA)
where:
Base-Base interactions energy: -365.218
where: short stacking energy: -147.726
Base-Backbone interact. energy: -0.508
local terms energy: -171.667070
where:
bonds (distance) C4'-P energy: -35.551
bonds (distance) P-C4' energy: -30.283
flat angles C4'-P-C4' energy: -34.760
flat angles P-C4'-P energy: -28.429
tors. eta vs tors. theta energy: -42.644
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: 3
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -541.644395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.644395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.151873 (E_RNA)
where:
Base-Base interactions energy: -373.320
where: short stacking energy: -157.207
Base-Backbone interact. energy: -0.986
local terms energy: -167.845519
where:
bonds (distance) C4'-P energy: -28.772
bonds (distance) P-C4' energy: -36.014
flat angles C4'-P-C4' energy: -34.936
flat angles P-C4'-P energy: -23.819
tors. eta vs tors. theta energy: -44.305
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -509.877492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.877492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.926823 (E_RNA)
where:
Base-Base interactions energy: -346.985
where: short stacking energy: -144.168
Base-Backbone interact. energy: -0.777
local terms energy: -163.165421
where:
bonds (distance) C4'-P energy: -34.219
bonds (distance) P-C4' energy: -31.141
flat angles C4'-P-C4' energy: -36.280
flat angles P-C4'-P energy: -17.461
tors. eta vs tors. theta energy: -44.066
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: 5
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -493.761853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.761853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.980780 (E_RNA)
where:
Base-Base interactions energy: -337.499
where: short stacking energy: -141.577
Base-Backbone interact. energy: -0.203
local terms energy: -156.279264
where:
bonds (distance) C4'-P energy: -33.952
bonds (distance) P-C4' energy: -30.025
flat angles C4'-P-C4' energy: -30.695
flat angles P-C4'-P energy: -20.489
tors. eta vs tors. theta energy: -41.118
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: 7
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -499.735543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.735543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.142010 (E_RNA)
where:
Base-Base interactions energy: -351.593
where: short stacking energy: -142.358
Base-Backbone interact. energy: -0.111
local terms energy: -148.438193
where:
bonds (distance) C4'-P energy: -21.547
bonds (distance) P-C4' energy: -28.148
flat angles C4'-P-C4' energy: -35.979
flat angles P-C4'-P energy: -20.627
tors. eta vs tors. theta energy: -42.138
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -481.290671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.290671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.975881 (E_RNA)
where:
Base-Base interactions energy: -324.173
where: short stacking energy: -123.444
Base-Backbone interact. energy: -0.348
local terms energy: -157.454421
where:
bonds (distance) C4'-P energy: -29.074
bonds (distance) P-C4' energy: -39.591
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -22.398
tors. eta vs tors. theta energy: -34.433
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: 9
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -472.094252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.094252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.521805 (E_RNA)
where:
Base-Base interactions energy: -327.847
where: short stacking energy: -124.808
Base-Backbone interact. energy: -0.193
local terms energy: -144.482022
where:
bonds (distance) C4'-P energy: -30.569
bonds (distance) P-C4' energy: -23.608
flat angles C4'-P-C4' energy: -34.694
flat angles P-C4'-P energy: -18.758
tors. eta vs tors. theta energy: -36.854
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -446.097771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.097771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.776111 (E_RNA)
where:
Base-Base interactions energy: -308.804
where: short stacking energy: -122.853
Base-Backbone interact. energy: 1.661
local terms energy: -139.633828
where:
bonds (distance) C4'-P energy: -30.391
bonds (distance) P-C4' energy: -17.935
flat angles C4'-P-C4' energy: -32.036
flat angles P-C4'-P energy: -19.477
tors. eta vs tors. theta energy: -39.795
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -439.986518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.986518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.083915 (E_RNA)
where:
Base-Base interactions energy: -309.534
where: short stacking energy: -132.478
Base-Backbone interact. energy: 0.157
local terms energy: -131.707447
where:
bonds (distance) C4'-P energy: -20.351
bonds (distance) P-C4' energy: -27.012
flat angles C4'-P-C4' energy: -31.830
flat angles P-C4'-P energy: -17.761
tors. eta vs tors. theta energy: -34.754
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -541.305115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.305115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.778267 (E_RNA)
where:
Base-Base interactions energy: -370.294
where: short stacking energy: -156.960
Base-Backbone interact. energy: -0.196
local terms energy: -171.288489
where:
bonds (distance) C4'-P energy: -31.928
bonds (distance) P-C4' energy: -33.842
flat angles C4'-P-C4' energy: -35.817
flat angles P-C4'-P energy: -24.546
tors. eta vs tors. theta energy: -45.156
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -561.826837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.826837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.441741 (E_RNA)
where:
Base-Base interactions energy: -385.568
where: short stacking energy: -164.632
Base-Backbone interact. energy: 0.158
local terms energy: -177.031403
where:
bonds (distance) C4'-P energy: -35.236
bonds (distance) P-C4' energy: -30.476
flat angles C4'-P-C4' energy: -41.115
flat angles P-C4'-P energy: -25.656
tors. eta vs tors. theta energy: -44.548
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: 3
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -531.681845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.681845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.254486 (E_RNA)
where:
Base-Base interactions energy: -367.687
where: short stacking energy: -149.268
Base-Backbone interact. energy: -0.294
local terms energy: -164.273538
where:
bonds (distance) C4'-P energy: -26.870
bonds (distance) P-C4' energy: -30.379
flat angles C4'-P-C4' energy: -37.478
flat angles P-C4'-P energy: -23.583
tors. eta vs tors. theta energy: -45.963
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -503.894713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.894713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.718261 (E_RNA)
where:
Base-Base interactions energy: -346.288
where: short stacking energy: -136.699
Base-Backbone interact. energy: -0.388
local terms energy: -158.042535
where:
bonds (distance) C4'-P energy: -31.694
bonds (distance) P-C4' energy: -31.894
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -20.086
tors. eta vs tors. theta energy: -41.694
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: 5, replica: 7
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -508.766148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.766148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.453448 (E_RNA)
where:
Base-Base interactions energy: -359.542
where: short stacking energy: -143.378
Base-Backbone interact. energy: -0.780
local terms energy: -149.131268
where:
bonds (distance) C4'-P energy: -27.512
bonds (distance) P-C4' energy: -36.163
flat angles C4'-P-C4' energy: -28.027
flat angles P-C4'-P energy: -19.741
tors. eta vs tors. theta energy: -37.689
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: 6, replica: 5
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -496.126300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.126300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.593148 (E_RNA)
where:
Base-Base interactions energy: -343.537
where: short stacking energy: -148.206
Base-Backbone interact. energy: -0.047
local terms energy: -153.009324
where:
bonds (distance) C4'-P energy: -21.390
bonds (distance) P-C4' energy: -35.658
flat angles C4'-P-C4' energy: -30.674
flat angles P-C4'-P energy: -18.405
tors. eta vs tors. theta energy: -46.882
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: 9
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -483.729086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.729086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.336932 (E_RNA)
where:
Base-Base interactions energy: -336.730
where: short stacking energy: -132.587
Base-Backbone interact. energy: -0.173
local terms energy: -147.433961
where:
bonds (distance) C4'-P energy: -27.595
bonds (distance) P-C4' energy: -27.093
flat angles C4'-P-C4' energy: -27.571
flat angles P-C4'-P energy: -24.664
tors. eta vs tors. theta energy: -40.511
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: 2
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -477.769427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.769427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.870234 (E_RNA)
where:
Base-Base interactions energy: -318.598
where: short stacking energy: -131.425
Base-Backbone interact. energy: -0.561
local terms energy: -159.711203
where:
bonds (distance) C4'-P energy: -33.600
bonds (distance) P-C4' energy: -29.798
flat angles C4'-P-C4' energy: -29.878
flat angles P-C4'-P energy: -27.887
tors. eta vs tors. theta energy: -38.549
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: 9, replica: 8
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -453.561049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.561049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.875930 (E_RNA)
where:
Base-Base interactions energy: -322.880
where: short stacking energy: -129.656
Base-Backbone interact. energy: 0.144
local terms energy: -131.140023
where:
bonds (distance) C4'-P energy: -20.238
bonds (distance) P-C4' energy: -20.996
flat angles C4'-P-C4' energy: -30.561
flat angles P-C4'-P energy: -20.108
tors. eta vs tors. theta energy: -39.238
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: 10
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -439.492578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.492578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.790942 (E_RNA)
where:
Base-Base interactions energy: -309.252
where: short stacking energy: -119.869
Base-Backbone interact. energy: -0.345
local terms energy: -130.194074
where:
bonds (distance) C4'-P energy: -30.610
bonds (distance) P-C4' energy: -20.819
flat angles C4'-P-C4' energy: -26.439
flat angles P-C4'-P energy: -13.353
tors. eta vs tors. theta energy: -38.973
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: 1
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -541.377819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.377819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.913144 (E_RNA)
where:
Base-Base interactions energy: -360.640
where: short stacking energy: -160.823
Base-Backbone interact. energy: -0.245
local terms energy: -181.027481
where:
bonds (distance) C4'-P energy: -37.098
bonds (distance) P-C4' energy: -29.906
flat angles C4'-P-C4' energy: -39.261
flat angles P-C4'-P energy: -26.653
tors. eta vs tors. theta energy: -48.110
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: 3
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -528.861535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.861535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.012452 (E_RNA)
where:
Base-Base interactions energy: -359.311
where: short stacking energy: -143.329
Base-Backbone interact. energy: -0.070
local terms energy: -170.631632
where:
bonds (distance) C4'-P energy: -34.275
bonds (distance) P-C4' energy: -36.596
flat angles C4'-P-C4' energy: -33.009
flat angles P-C4'-P energy: -25.469
tors. eta vs tors. theta energy: -41.283
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: 3, replica: 6
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -545.137453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.137453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.541574 (E_RNA)
where:
Base-Base interactions energy: -379.965
where: short stacking energy: -162.230
Base-Backbone interact. energy: -0.307
local terms energy: -165.270156
where:
bonds (distance) C4'-P energy: -24.748
bonds (distance) P-C4' energy: -32.014
flat angles C4'-P-C4' energy: -39.099
flat angles P-C4'-P energy: -23.420
tors. eta vs tors. theta energy: -45.989
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -525.716906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.716906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.163789 (E_RNA)
where:
Base-Base interactions energy: -360.228
where: short stacking energy: -145.049
Base-Backbone interact. energy: -1.121
local terms energy: -164.815380
where:
bonds (distance) C4'-P energy: -32.140
bonds (distance) P-C4' energy: -29.870
flat angles C4'-P-C4' energy: -36.990
flat angles P-C4'-P energy: -22.590
tors. eta vs tors. theta energy: -43.224
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: 4
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -507.644650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.644650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.441567 (E_RNA)
where:
Base-Base interactions energy: -359.020
where: short stacking energy: -148.657
Base-Backbone interact. energy: -0.671
local terms energy: -148.750103
where:
bonds (distance) C4'-P energy: -28.594
bonds (distance) P-C4' energy: -19.558
flat angles C4'-P-C4' energy: -33.928
flat angles P-C4'-P energy: -23.152
tors. eta vs tors. theta energy: -43.518
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: 6, replica: 9
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -509.055267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.055267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.658862 (E_RNA)
where:
Base-Base interactions energy: -334.767
where: short stacking energy: -143.700
Base-Backbone interact. energy: 2.038
local terms energy: -176.929951
where:
bonds (distance) C4'-P energy: -37.832
bonds (distance) P-C4' energy: -35.433
flat angles C4'-P-C4' energy: -38.207
flat angles P-C4'-P energy: -22.600
tors. eta vs tors. theta energy: -42.859
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: 5
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -477.684275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.684275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.833756 (E_RNA)
where:
Base-Base interactions energy: -326.172
where: short stacking energy: -131.832
Base-Backbone interact. energy: -0.695
local terms energy: -151.967454
where:
bonds (distance) C4'-P energy: -24.874
bonds (distance) P-C4' energy: -30.815
flat angles C4'-P-C4' energy: -34.588
flat angles P-C4'-P energy: -19.359
tors. eta vs tors. theta energy: -42.331
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: 8, replica: 2
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -470.548537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.548537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.119376 (E_RNA)
where:
Base-Base interactions energy: -322.588
where: short stacking energy: -130.924
Base-Backbone interact. energy: -0.046
local terms energy: -148.485472
where:
bonds (distance) C4'-P energy: -15.879
bonds (distance) P-C4' energy: -33.608
flat angles C4'-P-C4' energy: -32.664
flat angles P-C4'-P energy: -24.125
tors. eta vs tors. theta energy: -42.209
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -439.875619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.875619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.892929 (E_RNA)
where:
Base-Base interactions energy: -313.848
where: short stacking energy: -119.607
Base-Backbone interact. energy: 0.444
local terms energy: -127.488242
where:
bonds (distance) C4'-P energy: -30.106
bonds (distance) P-C4' energy: -26.860
flat angles C4'-P-C4' energy: -24.007
flat angles P-C4'-P energy: -16.281
tors. eta vs tors. theta energy: -30.234
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -449.050880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.050880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.231589 (E_RNA)
where:
Base-Base interactions energy: -299.764
where: short stacking energy: -120.351
Base-Backbone interact. energy: -0.496
local terms energy: -149.971847
where:
bonds (distance) C4'-P energy: -31.632
bonds (distance) P-C4' energy: -30.958
flat angles C4'-P-C4' energy: -37.278
flat angles P-C4'-P energy: -17.336
tors. eta vs tors. theta energy: -32.767
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: 1, replica: 1
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -550.633332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.633332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.908729 (E_RNA)
where:
Base-Base interactions energy: -379.720
where: short stacking energy: -165.312
Base-Backbone interact. energy: -0.364
local terms energy: -170.824674
where:
bonds (distance) C4'-P energy: -32.701
bonds (distance) P-C4' energy: -31.266
flat angles C4'-P-C4' energy: -38.335
flat angles P-C4'-P energy: -22.356
tors. eta vs tors. theta energy: -46.167
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: 258
Temperature: 0.950000
Total energy: -521.737711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.737711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.977180 (E_RNA)
where:
Base-Base interactions energy: -363.542
where: short stacking energy: -146.197
Base-Backbone interact. energy: -0.049
local terms energy: -159.386240
where:
bonds (distance) C4'-P energy: -32.537
bonds (distance) P-C4' energy: -28.886
flat angles C4'-P-C4' energy: -34.094
flat angles P-C4'-P energy: -23.156
tors. eta vs tors. theta energy: -40.712
Dist. restrs. and SS energy: 1.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -534.002070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.002070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.476100 (E_RNA)
where:
Base-Base interactions energy: -359.669
where: short stacking energy: -150.224
Base-Backbone interact. energy: -0.269
local terms energy: -174.537925
where:
bonds (distance) C4'-P energy: -35.679
bonds (distance) P-C4' energy: -33.159
flat angles C4'-P-C4' energy: -34.362
flat angles P-C4'-P energy: -21.342
tors. eta vs tors. theta energy: -49.996
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -510.258977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.258977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.454921 (E_RNA)
where:
Base-Base interactions energy: -344.735
where: short stacking energy: -146.170
Base-Backbone interact. energy: -0.973
local terms energy: -164.746680
where:
bonds (distance) C4'-P energy: -34.991
bonds (distance) P-C4' energy: -33.260
flat angles C4'-P-C4' energy: -29.848
flat angles P-C4'-P energy: -24.657
tors. eta vs tors. theta energy: -41.991
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: 5, replica: 4
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -496.261606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.261606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.580434 (E_RNA)
where:
Base-Base interactions energy: -356.324
where: short stacking energy: -143.908
Base-Backbone interact. energy: -1.519
local terms energy: -138.737361
where:
bonds (distance) C4'-P energy: -28.788
bonds (distance) P-C4' energy: -26.210
flat angles C4'-P-C4' energy: -29.145
flat angles P-C4'-P energy: -16.252
tors. eta vs tors. theta energy: -38.342
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: 9
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -504.183330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.183330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.510615 (E_RNA)
where:
Base-Base interactions energy: -354.381
where: short stacking energy: -149.133
Base-Backbone interact. energy: -0.290
local terms energy: -149.839018
where:
bonds (distance) C4'-P energy: -25.929
bonds (distance) P-C4' energy: -31.429
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -17.135
tors. eta vs tors. theta energy: -44.675
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -493.677230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.677230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.589454 (E_RNA)
where:
Base-Base interactions energy: -337.808
where: short stacking energy: -139.284
Base-Backbone interact. energy: -0.262
local terms energy: -156.519873
where:
bonds (distance) C4'-P energy: -33.178
bonds (distance) P-C4' energy: -33.677
flat angles C4'-P-C4' energy: -31.440
flat angles P-C4'-P energy: -19.171
tors. eta vs tors. theta energy: -39.054
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: 2
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -473.075533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.075533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.716291 (E_RNA)
where:
Base-Base interactions energy: -325.367
where: short stacking energy: -126.575
Base-Backbone interact. energy: 0.181
local terms energy: -148.530148
where:
bonds (distance) C4'-P energy: -29.085
bonds (distance) P-C4' energy: -24.423
flat angles C4'-P-C4' energy: -33.968
flat angles P-C4'-P energy: -18.253
tors. eta vs tors. theta energy: -42.802
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -437.718159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.718159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.859916 (E_RNA)
where:
Base-Base interactions energy: -296.486
where: short stacking energy: -112.142
Base-Backbone interact. energy: -0.225
local terms energy: -142.148255
where:
bonds (distance) C4'-P energy: -32.277
bonds (distance) P-C4' energy: -23.903
flat angles C4'-P-C4' energy: -33.267
flat angles P-C4'-P energy: -20.872
tors. eta vs tors. theta energy: -31.830
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: 10, replica: 8
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -442.595863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.595863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.370816 (E_RNA)
where:
Base-Base interactions energy: -313.759
where: short stacking energy: -119.765
Base-Backbone interact. energy: 0.722
local terms energy: -130.333715
where:
bonds (distance) C4'-P energy: -20.843
bonds (distance) P-C4' energy: -32.334
flat angles C4'-P-C4' energy: -26.053
flat angles P-C4'-P energy: -18.665
tors. eta vs tors. theta energy: -32.439
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: 1, replica: 1
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -540.472530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.472530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.823688 (E_RNA)
where:
Base-Base interactions energy: -360.379
where: short stacking energy: -150.412
Base-Backbone interact. energy: -0.576
local terms energy: -179.869535
where:
bonds (distance) C4'-P energy: -35.141
bonds (distance) P-C4' energy: -38.135
flat angles C4'-P-C4' energy: -33.446
flat angles P-C4'-P energy: -26.756
tors. eta vs tors. theta energy: -46.392
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -540.613193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.613193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.393369 (E_RNA)
where:
Base-Base interactions energy: -383.264
where: short stacking energy: -155.431
Base-Backbone interact. energy: -0.325
local terms energy: -157.803955
where:
bonds (distance) C4'-P energy: -32.540
bonds (distance) P-C4' energy: -29.279
flat angles C4'-P-C4' energy: -29.744
flat angles P-C4'-P energy: -19.950
tors. eta vs tors. theta energy: -46.291
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -525.143963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.143963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.456577 (E_RNA)
where:
Base-Base interactions energy: -357.994
where: short stacking energy: -155.397
Base-Backbone interact. energy: -0.662
local terms energy: -166.800762
where:
bonds (distance) C4'-P energy: -34.724
bonds (distance) P-C4' energy: -30.064
flat angles C4'-P-C4' energy: -29.036
flat angles P-C4'-P energy: -26.531
tors. eta vs tors. theta energy: -46.445
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -520.511542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.511542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.689862 (E_RNA)
where:
Base-Base interactions energy: -362.861
where: short stacking energy: -156.977
Base-Backbone interact. energy: -0.659
local terms energy: -157.169970
where:
bonds (distance) C4'-P energy: -23.826
bonds (distance) P-C4' energy: -32.195
flat angles C4'-P-C4' energy: -38.319
flat angles P-C4'-P energy: -17.182
tors. eta vs tors. theta energy: -45.647
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: 5, replica: 4
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -477.097972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.097972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.581603 (E_RNA)
where:
Base-Base interactions energy: -323.850
where: short stacking energy: -134.665
Base-Backbone interact. energy: 0.878
local terms energy: -154.609388
where:
bonds (distance) C4'-P energy: -23.004
bonds (distance) P-C4' energy: -32.433
flat angles C4'-P-C4' energy: -36.228
flat angles P-C4'-P energy: -24.326
tors. eta vs tors. theta energy: -38.617
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -513.372304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.372304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.139899 (E_RNA)
where:
Base-Base interactions energy: -360.481
where: short stacking energy: -150.989
Base-Backbone interact. energy: -0.740
local terms energy: -152.918990
where:
bonds (distance) C4'-P energy: -25.667
bonds (distance) P-C4' energy: -35.960
flat angles C4'-P-C4' energy: -28.908
flat angles P-C4'-P energy: -23.295
tors. eta vs tors. theta energy: -39.090
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -501.844692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.844692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.794685 (E_RNA)
where:
Base-Base interactions energy: -344.106
where: short stacking energy: -146.622
Base-Backbone interact. energy: -0.373
local terms energy: -158.316356
where:
bonds (distance) C4'-P energy: -26.987
bonds (distance) P-C4' energy: -36.875
flat angles C4'-P-C4' energy: -31.789
flat angles P-C4'-P energy: -19.514
tors. eta vs tors. theta energy: -43.151
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: 8, replica: 2
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -466.624328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.624328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.639555 (E_RNA)
where:
Base-Base interactions energy: -332.911
where: short stacking energy: -127.775
Base-Backbone interact. energy: -0.870
local terms energy: -133.858958
where:
bonds (distance) C4'-P energy: -24.023
bonds (distance) P-C4' energy: -25.944
flat angles C4'-P-C4' energy: -32.330
flat angles P-C4'-P energy: -18.943
tors. eta vs tors. theta energy: -32.619
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: 9, replica: 10
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -439.530284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.530284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.621349 (E_RNA)
where:
Base-Base interactions energy: -313.159
where: short stacking energy: -126.948
Base-Backbone interact. energy: -0.334
local terms energy: -127.127786
where:
bonds (distance) C4'-P energy: -19.509
bonds (distance) P-C4' energy: -31.593
flat angles C4'-P-C4' energy: -30.729
flat angles P-C4'-P energy: -13.599
tors. eta vs tors. theta energy: -31.698
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: 10, replica: 8
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -433.804153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.804153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.428193 (E_RNA)
where:
Base-Base interactions energy: -304.162
where: short stacking energy: -120.107
Base-Backbone interact. energy: 0.167
local terms energy: -130.432992
where:
bonds (distance) C4'-P energy: -23.555
bonds (distance) P-C4' energy: -27.324
flat angles C4'-P-C4' energy: -27.040
flat angles P-C4'-P energy: -15.302
tors. eta vs tors. theta energy: -37.211
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: 7
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -562.196070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.196070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.836129 (E_RNA)
where:
Base-Base interactions energy: -395.987
where: short stacking energy: -164.477
Base-Backbone interact. energy: -0.284
local terms energy: -166.565343
where:
bonds (distance) C4'-P energy: -34.173
bonds (distance) P-C4' energy: -25.631
flat angles C4'-P-C4' energy: -34.829
flat angles P-C4'-P energy: -22.732
tors. eta vs tors. theta energy: -49.200
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: 260
Temperature: 0.950000
Total energy: -531.533920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.533920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.668994 (E_RNA)
where:
Base-Base interactions energy: -362.540
where: short stacking energy: -146.488
Base-Backbone interact. energy: -0.627
local terms energy: -168.502916
where:
bonds (distance) C4'-P energy: -31.574
bonds (distance) P-C4' energy: -26.610
flat angles C4'-P-C4' energy: -37.193
flat angles P-C4'-P energy: -25.143
tors. eta vs tors. theta energy: -47.982
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: 3, replica: 6
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -533.762666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.762666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.894790 (E_RNA)
where:
Base-Base interactions energy: -356.957
where: short stacking energy: -143.904
Base-Backbone interact. energy: -0.754
local terms energy: -176.184031
where:
bonds (distance) C4'-P energy: -31.992
bonds (distance) P-C4' energy: -37.971
flat angles C4'-P-C4' energy: -37.762
flat angles P-C4'-P energy: -26.035
tors. eta vs tors. theta energy: -42.425
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: 4, replica: 3
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -505.891053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.891053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.433161 (E_RNA)
where:
Base-Base interactions energy: -349.639
where: short stacking energy: -147.804
Base-Backbone interact. energy: -0.245
local terms energy: -156.549357
where:
bonds (distance) C4'-P energy: -27.582
bonds (distance) P-C4' energy: -30.485
flat angles C4'-P-C4' energy: -26.913
flat angles P-C4'-P energy: -28.701
tors. eta vs tors. theta energy: -42.869
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: 9
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -521.017799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.017799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.721482 (E_RNA)
where:
Base-Base interactions energy: -355.548
where: short stacking energy: -141.058
Base-Backbone interact. energy: -0.984
local terms energy: -165.189150
where:
bonds (distance) C4'-P energy: -32.274
bonds (distance) P-C4' energy: -33.048
flat angles C4'-P-C4' energy: -33.448
flat angles P-C4'-P energy: -22.453
tors. eta vs tors. theta energy: -43.966
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: 4
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -481.987606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.987606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.555834 (E_RNA)
where:
Base-Base interactions energy: -332.810
where: short stacking energy: -144.859
Base-Backbone interact. energy: 1.311
local terms energy: -151.056679
where:
bonds (distance) C4'-P energy: -23.565
bonds (distance) P-C4' energy: -34.701
flat angles C4'-P-C4' energy: -30.409
flat angles P-C4'-P energy: -19.722
tors. eta vs tors. theta energy: -42.660
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -496.319966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.319966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.463817 (E_RNA)
where:
Base-Base interactions energy: -351.396
where: short stacking energy: -144.356
Base-Backbone interact. energy: -0.583
local terms energy: -145.484720
where:
bonds (distance) C4'-P energy: -23.342
bonds (distance) P-C4' energy: -30.156
flat angles C4'-P-C4' energy: -27.480
flat angles P-C4'-P energy: -18.166
tors. eta vs tors. theta energy: -46.340
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -477.255253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.255253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.547682 (E_RNA)
where:
Base-Base interactions energy: -337.099
where: short stacking energy: -129.679
Base-Backbone interact. energy: 5.005
local terms energy: -145.453896
where:
bonds (distance) C4'-P energy: -37.507
bonds (distance) P-C4' energy: -24.532
flat angles C4'-P-C4' energy: -26.793
flat angles P-C4'-P energy: -20.052
tors. eta vs tors. theta energy: -36.570
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: 8
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -434.363000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.363000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.923675 (E_RNA)
where:
Base-Base interactions energy: -301.114
where: short stacking energy: -118.545
Base-Backbone interact. energy: -1.766
local terms energy: -134.043644
where:
bonds (distance) C4'-P energy: -34.193
bonds (distance) P-C4' energy: -25.861
flat angles C4'-P-C4' energy: -27.288
flat angles P-C4'-P energy: -13.463
tors. eta vs tors. theta energy: -33.238
Dist. restrs. and SS energy: 2.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -441.254228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.254228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.124424 (E_RNA)
where:
Base-Base interactions energy: -300.710
where: short stacking energy: -124.009
Base-Backbone interact. energy: -0.170
local terms energy: -141.243771
where:
bonds (distance) C4'-P energy: -18.613
bonds (distance) P-C4' energy: -37.592
flat angles C4'-P-C4' energy: -29.016
flat angles P-C4'-P energy: -17.754
tors. eta vs tors. theta energy: -38.269
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: 7
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -558.833615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.833615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.461556 (E_RNA)
where:
Base-Base interactions energy: -388.463
where: short stacking energy: -164.207
Base-Backbone interact. energy: -0.838
local terms energy: -170.160734
where:
bonds (distance) C4'-P energy: -33.920
bonds (distance) P-C4' energy: -29.473
flat angles C4'-P-C4' energy: -33.913
flat angles P-C4'-P energy: -24.530
tors. eta vs tors. theta energy: -48.324
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -530.324442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.324442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.476332 (E_RNA)
where:
Base-Base interactions energy: -359.758
where: short stacking energy: -158.999
Base-Backbone interact. energy: -0.576
local terms energy: -171.142234
where:
bonds (distance) C4'-P energy: -33.490
bonds (distance) P-C4' energy: -34.779
flat angles C4'-P-C4' energy: -35.042
flat angles P-C4'-P energy: -28.025
tors. eta vs tors. theta energy: -39.806
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: 3, replica: 6
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -529.346242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.346242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.240966 (E_RNA)
where:
Base-Base interactions energy: -362.381
where: short stacking energy: -152.068
Base-Backbone interact. energy: -0.166
local terms energy: -167.694437
where:
bonds (distance) C4'-P energy: -29.659
bonds (distance) P-C4' energy: -34.489
flat angles C4'-P-C4' energy: -34.730
flat angles P-C4'-P energy: -21.435
tors. eta vs tors. theta energy: -47.380
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: 3
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -513.699088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.699088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.098808 (E_RNA)
where:
Base-Base interactions energy: -359.083
where: short stacking energy: -141.845
Base-Backbone interact. energy: -1.231
local terms energy: -153.784580
where:
bonds (distance) C4'-P energy: -23.466
bonds (distance) P-C4' energy: -34.725
flat angles C4'-P-C4' energy: -36.712
flat angles P-C4'-P energy: -15.293
tors. eta vs tors. theta energy: -43.589
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -515.695353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.695353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.327537 (E_RNA)
where:
Base-Base interactions energy: -353.477
where: short stacking energy: -148.352
Base-Backbone interact. energy: 1.161
local terms energy: -164.010925
where:
bonds (distance) C4'-P energy: -33.875
bonds (distance) P-C4' energy: -30.722
flat angles C4'-P-C4' energy: -30.893
flat angles P-C4'-P energy: -25.084
tors. eta vs tors. theta energy: -43.437
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: 6, replica: 5
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -506.296863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.296863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.764355 (E_RNA)
where:
Base-Base interactions energy: -358.509
where: short stacking energy: -144.541
Base-Backbone interact. energy: -0.395
local terms energy: -147.860001
where:
bonds (distance) C4'-P energy: -26.505
bonds (distance) P-C4' energy: -34.397
flat angles C4'-P-C4' energy: -30.101
flat angles P-C4'-P energy: -17.962
tors. eta vs tors. theta energy: -38.895
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -468.170886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.170886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.916292 (E_RNA)
where:
Base-Base interactions energy: -315.731
where: short stacking energy: -124.203
Base-Backbone interact. energy: 0.010
local terms energy: -153.195520
where:
bonds (distance) C4'-P energy: -33.031
bonds (distance) P-C4' energy: -31.590
flat angles C4'-P-C4' energy: -32.649
flat angles P-C4'-P energy: -18.818
tors. eta vs tors. theta energy: -37.108
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -476.204145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.204145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.625283 (E_RNA)
where:
Base-Base interactions energy: -331.588
where: short stacking energy: -118.354
Base-Backbone interact. energy: 1.881
local terms energy: -146.918194
where:
bonds (distance) C4'-P energy: -30.579
bonds (distance) P-C4' energy: -22.322
flat angles C4'-P-C4' energy: -36.919
flat angles P-C4'-P energy: -21.347
tors. eta vs tors. theta energy: -35.751
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: 9, replica: 8
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -458.152828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.152828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.521378 (E_RNA)
where:
Base-Base interactions energy: -317.963
where: short stacking energy: -130.421
Base-Backbone interact. energy: -0.141
local terms energy: -140.417118
where:
bonds (distance) C4'-P energy: -17.096
bonds (distance) P-C4' energy: -33.564
flat angles C4'-P-C4' energy: -24.288
flat angles P-C4'-P energy: -27.268
tors. eta vs tors. theta energy: -38.201
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -458.706735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.706735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.672685 (E_RNA)
where:
Base-Base interactions energy: -313.941
where: short stacking energy: -133.130
Base-Backbone interact. energy: -0.755
local terms energy: -144.977005
where:
bonds (distance) C4'-P energy: -26.611
bonds (distance) P-C4' energy: -30.475
flat angles C4'-P-C4' energy: -26.490
flat angles P-C4'-P energy: -24.556
tors. eta vs tors. theta energy: -36.845
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -546.540636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.540636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.180984 (E_RNA)
where:
Base-Base interactions energy: -382.244
where: short stacking energy: -160.019
Base-Backbone interact. energy: -0.724
local terms energy: -164.213434
where:
bonds (distance) C4'-P energy: -28.763
bonds (distance) P-C4' energy: -32.935
flat angles C4'-P-C4' energy: -32.440
flat angles P-C4'-P energy: -22.659
tors. eta vs tors. theta energy: -47.416
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -543.682378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.682378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.245229 (E_RNA)
where:
Base-Base interactions energy: -373.892
where: short stacking energy: -142.612
Base-Backbone interact. energy: 0.375
local terms energy: -170.728731
where:
bonds (distance) C4'-P energy: -30.849
bonds (distance) P-C4' energy: -40.892
flat angles C4'-P-C4' energy: -31.837
flat angles P-C4'-P energy: -23.805
tors. eta vs tors. theta energy: -43.345
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: 3
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -515.886685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.886685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.353968 (E_RNA)
where:
Base-Base interactions energy: -358.918
where: short stacking energy: -149.954
Base-Backbone interact. energy: -0.049
local terms energy: -157.386346
where:
bonds (distance) C4'-P energy: -29.418
bonds (distance) P-C4' energy: -28.433
flat angles C4'-P-C4' energy: -28.275
flat angles P-C4'-P energy: -27.635
tors. eta vs tors. theta energy: -43.626
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -502.853360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.853360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.694250 (E_RNA)
where:
Base-Base interactions energy: -343.742
where: short stacking energy: -149.151
Base-Backbone interact. energy: -0.086
local terms energy: -159.866066
where:
bonds (distance) C4'-P energy: -37.679
bonds (distance) P-C4' energy: -30.549
flat angles C4'-P-C4' energy: -35.897
flat angles P-C4'-P energy: -14.688
tors. eta vs tors. theta energy: -41.053
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: 9
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -517.880751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.880751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.662808 (E_RNA)
where:
Base-Base interactions energy: -361.601
where: short stacking energy: -148.917
Base-Backbone interact. energy: -0.767
local terms energy: -156.294813
where:
bonds (distance) C4'-P energy: -30.153
bonds (distance) P-C4' energy: -33.521
flat angles C4'-P-C4' energy: -34.996
flat angles P-C4'-P energy: -17.395
tors. eta vs tors. theta energy: -40.230
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -495.288407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.288407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.646216 (E_RNA)
where:
Base-Base interactions energy: -351.840
where: short stacking energy: -129.794
Base-Backbone interact. energy: -0.930
local terms energy: -142.876382
where:
bonds (distance) C4'-P energy: -28.372
bonds (distance) P-C4' energy: -28.800
flat angles C4'-P-C4' energy: -29.287
flat angles P-C4'-P energy: -18.487
tors. eta vs tors. theta energy: -37.931
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: 7, replica: 2
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -489.713089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.713089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.697287 (E_RNA)
where:
Base-Base interactions energy: -342.081
where: short stacking energy: -136.818
Base-Backbone interact. energy: -0.973
local terms energy: -147.643883
where:
bonds (distance) C4'-P energy: -27.999
bonds (distance) P-C4' energy: -33.075
flat angles C4'-P-C4' energy: -33.745
flat angles P-C4'-P energy: -14.573
tors. eta vs tors. theta energy: -38.252
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -465.881222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.881222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.219677 (E_RNA)
where:
Base-Base interactions energy: -329.409
where: short stacking energy: -140.283
Base-Backbone interact. energy: -0.121
local terms energy: -136.689544
where:
bonds (distance) C4'-P energy: -22.645
bonds (distance) P-C4' energy: -29.502
flat angles C4'-P-C4' energy: -25.765
flat angles P-C4'-P energy: -18.496
tors. eta vs tors. theta energy: -40.281
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: 262
Temperature: 1.300000
Total energy: -446.146025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.146025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.483140 (E_RNA)
where:
Base-Base interactions energy: -307.559
where: short stacking energy: -114.896
Base-Backbone interact. energy: -0.962
local terms energy: -138.962771
where:
bonds (distance) C4'-P energy: -23.062
bonds (distance) P-C4' energy: -23.838
flat angles C4'-P-C4' energy: -34.042
flat angles P-C4'-P energy: -18.489
tors. eta vs tors. theta energy: -39.532
Dist. restrs. and SS energy: 1.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -423.928615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.928615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.124775 (E_RNA)
where:
Base-Base interactions energy: -299.351
where: short stacking energy: -109.215
Base-Backbone interact. energy: 1.824
local terms energy: -126.597518
where:
bonds (distance) C4'-P energy: -24.259
bonds (distance) P-C4' energy: -26.195
flat angles C4'-P-C4' energy: -32.992
flat angles P-C4'-P energy: -18.032
tors. eta vs tors. theta energy: -25.120
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: 1
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -558.676229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.676229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.841758 (E_RNA)
where:
Base-Base interactions energy: -384.485
where: short stacking energy: -160.520
Base-Backbone interact. energy: -0.230
local terms energy: -174.126221
where:
bonds (distance) C4'-P energy: -31.919
bonds (distance) P-C4' energy: -33.549
flat angles C4'-P-C4' energy: -34.038
flat angles P-C4'-P energy: -28.042
tors. eta vs tors. theta energy: -46.578
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: 7
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -526.112631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.112631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.723070 (E_RNA)
where:
Base-Base interactions energy: -357.986
where: short stacking energy: -143.885
Base-Backbone interact. energy: -0.320
local terms energy: -168.417301
where:
bonds (distance) C4'-P energy: -29.182
bonds (distance) P-C4' energy: -35.576
flat angles C4'-P-C4' energy: -34.875
flat angles P-C4'-P energy: -24.823
tors. eta vs tors. theta energy: -43.962
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: 3
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -511.994254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.994254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.794755 (E_RNA)
where:
Base-Base interactions energy: -351.373
where: short stacking energy: -147.589
Base-Backbone interact. energy: -0.485
local terms energy: -160.936031
where:
bonds (distance) C4'-P energy: -32.364
bonds (distance) P-C4' energy: -33.506
flat angles C4'-P-C4' energy: -32.170
flat angles P-C4'-P energy: -21.415
tors. eta vs tors. theta energy: -41.481
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: 9
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -524.281003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.281003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.560852 (E_RNA)
where:
Base-Base interactions energy: -366.166
where: short stacking energy: -151.126
Base-Backbone interact. energy: 1.795
local terms energy: -160.189431
where:
bonds (distance) C4'-P energy: -28.063
bonds (distance) P-C4' energy: -26.368
flat angles C4'-P-C4' energy: -35.027
flat angles P-C4'-P energy: -24.384
tors. eta vs tors. theta energy: -46.348
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: 6
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -487.301267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.301267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.043764 (E_RNA)
where:
Base-Base interactions energy: -337.718
where: short stacking energy: -136.779
Base-Backbone interact. energy: -0.396
local terms energy: -149.929486
where:
bonds (distance) C4'-P energy: -24.058
bonds (distance) P-C4' energy: -28.799
flat angles C4'-P-C4' energy: -36.115
flat angles P-C4'-P energy: -24.429
tors. eta vs tors. theta energy: -36.528
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -504.378946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.378946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.972989 (E_RNA)
where:
Base-Base interactions energy: -363.470
where: short stacking energy: -138.538
Base-Backbone interact. energy: 1.247
local terms energy: -142.749254
where:
bonds (distance) C4'-P energy: -21.478
bonds (distance) P-C4' energy: -26.747
flat angles C4'-P-C4' energy: -35.861
flat angles P-C4'-P energy: -25.963
tors. eta vs tors. theta energy: -32.700
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -480.592360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.592360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.123742 (E_RNA)
where:
Base-Base interactions energy: -329.028
where: short stacking energy: -131.733
Base-Backbone interact. energy: -0.464
local terms energy: -151.632076
where:
bonds (distance) C4'-P energy: -33.704
bonds (distance) P-C4' energy: -33.106
flat angles C4'-P-C4' energy: -36.660
flat angles P-C4'-P energy: -13.831
tors. eta vs tors. theta energy: -34.330
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: 10
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -436.788836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.788836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.356958 (E_RNA)
where:
Base-Base interactions energy: -304.269
where: short stacking energy: -118.924
Base-Backbone interact. energy: -0.311
local terms energy: -132.776862
where:
bonds (distance) C4'-P energy: -22.402
bonds (distance) P-C4' energy: -29.109
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -15.218
tors. eta vs tors. theta energy: -33.897
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: 4
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -454.980764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.980764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.841208 (E_RNA)
where:
Base-Base interactions energy: -319.250
where: short stacking energy: -119.233
Base-Backbone interact. energy: -0.339
local terms energy: -136.251943
where:
bonds (distance) C4'-P energy: -29.456
bonds (distance) P-C4' energy: -23.368
flat angles C4'-P-C4' energy: -25.496
flat angles P-C4'-P energy: -22.672
tors. eta vs tors. theta energy: -35.260
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: 10, replica: 8
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -369.063240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.063240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.986914 (E_RNA)
where:
Base-Base interactions energy: -253.072
where: short stacking energy: -102.445
Base-Backbone interact. energy: 6.276
local terms energy: -128.190461
where:
bonds (distance) C4'-P energy: -20.250
bonds (distance) P-C4' energy: -31.693
flat angles C4'-P-C4' energy: -34.514
flat angles P-C4'-P energy: -18.326
tors. eta vs tors. theta energy: -23.408
Dist. restrs. and SS energy: 5.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -556.863342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.863342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.214250 (E_RNA)
where:
Base-Base interactions energy: -372.827
where: short stacking energy: -159.614
Base-Backbone interact. energy: -0.176
local terms energy: -184.210465
where:
bonds (distance) C4'-P energy: -35.222
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -35.943
flat angles P-C4'-P energy: -30.290
tors. eta vs tors. theta energy: -52.150
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -543.382091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.382091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.722541 (E_RNA)
where:
Base-Base interactions energy: -368.106
where: short stacking energy: -149.726
Base-Backbone interact. energy: -0.616
local terms energy: -175.000241
where:
bonds (distance) C4'-P energy: -32.472
bonds (distance) P-C4' energy: -39.451
flat angles C4'-P-C4' energy: -34.966
flat angles P-C4'-P energy: -24.835
tors. eta vs tors. theta energy: -43.277
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: 9
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -548.712070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.712070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.096477 (E_RNA)
where:
Base-Base interactions energy: -384.585
where: short stacking energy: -149.145
Base-Backbone interact. energy: -0.522
local terms energy: -163.988653
where:
bonds (distance) C4'-P energy: -31.259
bonds (distance) P-C4' energy: -33.523
flat angles C4'-P-C4' energy: -32.762
flat angles P-C4'-P energy: -21.430
tors. eta vs tors. theta energy: -45.015
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -498.501959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.501959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.889184 (E_RNA)
where:
Base-Base interactions energy: -333.522
where: short stacking energy: -138.568
Base-Backbone interact. energy: -0.030
local terms energy: -165.336711
where:
bonds (distance) C4'-P energy: -36.748
bonds (distance) P-C4' energy: -28.299
flat angles C4'-P-C4' energy: -36.389
flat angles P-C4'-P energy: -25.978
tors. eta vs tors. theta energy: -37.923
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -518.789701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.789701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.994369 (E_RNA)
where:
Base-Base interactions energy: -356.711
where: short stacking energy: -142.078
Base-Backbone interact. energy: -1.171
local terms energy: -161.112270
where:
bonds (distance) C4'-P energy: -32.339
bonds (distance) P-C4' energy: -27.281
flat angles C4'-P-C4' energy: -38.608
flat angles P-C4'-P energy: -20.828
tors. eta vs tors. theta energy: -42.056
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: 264
Temperature: 1.150000
Total energy: -475.498460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.498460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.031079 (E_RNA)
where:
Base-Base interactions energy: -324.911
where: short stacking energy: -130.303
Base-Backbone interact. energy: -0.976
local terms energy: -150.144221
where:
bonds (distance) C4'-P energy: -23.519
bonds (distance) P-C4' energy: -35.645
flat angles C4'-P-C4' energy: -29.659
flat angles P-C4'-P energy: -25.019
tors. eta vs tors. theta energy: -36.303
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: 264
Temperature: 1.200000
Total energy: -500.603764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.603764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.226352 (E_RNA)
where:
Base-Base interactions energy: -341.415
where: short stacking energy: -132.992
Base-Backbone interact. energy: 0.794
local terms energy: -160.605496
where:
bonds (distance) C4'-P energy: -31.614
bonds (distance) P-C4' energy: -33.740
flat angles C4'-P-C4' energy: -31.041
flat angles P-C4'-P energy: -24.826
tors. eta vs tors. theta energy: -39.384
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: 10
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -413.455165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.455165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.065952 (E_RNA)
where:
Base-Base interactions energy: -289.206
where: short stacking energy: -100.953
Base-Backbone interact. energy: -1.306
local terms energy: -123.553725
where:
bonds (distance) C4'-P energy: -27.248
bonds (distance) P-C4' energy: -25.307
flat angles C4'-P-C4' energy: -26.151
flat angles P-C4'-P energy: -21.339
tors. eta vs tors. theta energy: -23.509
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: 8
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -409.984943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.984943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.687993 (E_RNA)
where:
Base-Base interactions energy: -277.746
where: short stacking energy: -114.779
Base-Backbone interact. energy: -0.234
local terms energy: -133.708001
where:
bonds (distance) C4'-P energy: -25.454
bonds (distance) P-C4' energy: -23.789
flat angles C4'-P-C4' energy: -28.384
flat angles P-C4'-P energy: -21.057
tors. eta vs tors. theta energy: -35.026
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: 10, replica: 4
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -435.744196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.744196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.216198 (E_RNA)
where:
Base-Base interactions energy: -307.897
where: short stacking energy: -125.787
Base-Backbone interact. energy: -0.064
local terms energy: -128.254971
where:
bonds (distance) C4'-P energy: -17.905
bonds (distance) P-C4' energy: -25.384
flat angles C4'-P-C4' energy: -30.914
flat angles P-C4'-P energy: -15.357
tors. eta vs tors. theta energy: -38.695
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -556.978817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.978817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.615784 (E_RNA)
where:
Base-Base interactions energy: -378.017
where: short stacking energy: -159.074
Base-Backbone interact. energy: -1.122
local terms energy: -178.476498
where:
bonds (distance) C4'-P energy: -34.501
bonds (distance) P-C4' energy: -37.485
flat angles C4'-P-C4' energy: -29.968
flat angles P-C4'-P energy: -27.646
tors. eta vs tors. theta energy: -48.876
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -562.798198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.798198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.013828 (E_RNA)
where:
Base-Base interactions energy: -387.815
where: short stacking energy: -152.548
Base-Backbone interact. energy: -0.028
local terms energy: -175.170618
where:
bonds (distance) C4'-P energy: -26.912
bonds (distance) P-C4' energy: -36.681
flat angles C4'-P-C4' energy: -37.459
flat angles P-C4'-P energy: -26.495
tors. eta vs tors. theta energy: -47.625
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: 1
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -522.035707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.035707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.802203 (E_RNA)
where:
Base-Base interactions energy: -353.025
where: short stacking energy: -155.451
Base-Backbone interact. energy: -0.187
local terms energy: -169.589540
where:
bonds (distance) C4'-P energy: -33.063
bonds (distance) P-C4' energy: -31.526
flat angles C4'-P-C4' energy: -33.949
flat angles P-C4'-P energy: -23.896
tors. eta vs tors. theta energy: -47.156
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: 4, replica: 5
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -518.783751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.783751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.049194 (E_RNA)
where:
Base-Base interactions energy: -346.958
where: short stacking energy: -135.243
Base-Backbone interact. energy: -0.880
local terms energy: -171.210985
where:
bonds (distance) C4'-P energy: -36.619
bonds (distance) P-C4' energy: -30.605
flat angles C4'-P-C4' energy: -37.772
flat angles P-C4'-P energy: -22.376
tors. eta vs tors. theta energy: -43.839
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -510.401209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.401209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.227666 (E_RNA)
where:
Base-Base interactions energy: -345.283
where: short stacking energy: -141.829
Base-Backbone interact. energy: -0.069
local terms energy: -165.875059
where:
bonds (distance) C4'-P energy: -33.080
bonds (distance) P-C4' energy: -30.564
flat angles C4'-P-C4' energy: -33.950
flat angles P-C4'-P energy: -23.817
tors. eta vs tors. theta energy: -44.464
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: 2
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -488.586617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.586617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.025896 (E_RNA)
where:
Base-Base interactions energy: -349.680
where: short stacking energy: -143.452
Base-Backbone interact. energy: 0.713
local terms energy: -140.059288
where:
bonds (distance) C4'-P energy: -29.277
bonds (distance) P-C4' energy: -22.310
flat angles C4'-P-C4' energy: -26.428
flat angles P-C4'-P energy: -21.321
tors. eta vs tors. theta energy: -40.723
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: 7, replica: 6
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -487.570684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.570684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.496349 (E_RNA)
where:
Base-Base interactions energy: -330.506
where: short stacking energy: -131.440
Base-Backbone interact. energy: -0.327
local terms energy: -157.663029
where:
bonds (distance) C4'-P energy: -28.888
bonds (distance) P-C4' energy: -30.894
flat angles C4'-P-C4' energy: -34.370
flat angles P-C4'-P energy: -18.046
tors. eta vs tors. theta energy: -45.466
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: 8, replica: 8
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -437.926163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.926163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.690557 (E_RNA)
where:
Base-Base interactions energy: -290.900
where: short stacking energy: -116.504
Base-Backbone interact. energy: 0.088
local terms energy: -150.879068
where:
bonds (distance) C4'-P energy: -28.926
bonds (distance) P-C4' energy: -34.674
flat angles C4'-P-C4' energy: -37.252
flat angles P-C4'-P energy: -18.814
tors. eta vs tors. theta energy: -31.214
Dist. restrs. and SS energy: 3.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -418.731523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.731523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.783427 (E_RNA)
where:
Base-Base interactions energy: -288.792
where: short stacking energy: -104.453
Base-Backbone interact. energy: -0.277
local terms energy: -130.714026
where:
bonds (distance) C4'-P energy: -31.577
bonds (distance) P-C4' energy: -20.051
flat angles C4'-P-C4' energy: -34.056
flat angles P-C4'-P energy: -15.082
tors. eta vs tors. theta energy: -29.948
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -456.932308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.932308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.649284 (E_RNA)
where:
Base-Base interactions energy: -293.204
where: short stacking energy: -126.721
Base-Backbone interact. energy: -1.000
local terms energy: -164.445216
where:
bonds (distance) C4'-P energy: -33.184
bonds (distance) P-C4' energy: -32.557
flat angles C4'-P-C4' energy: -34.242
flat angles P-C4'-P energy: -24.185
tors. eta vs tors. theta energy: -40.276
Dist. restrs. and SS energy: 1.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -555.445101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.445101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.101960 (E_RNA)
where:
Base-Base interactions energy: -388.633
where: short stacking energy: -148.105
Base-Backbone interact. energy: -0.953
local terms energy: -166.516015
where:
bonds (distance) C4'-P energy: -26.789
bonds (distance) P-C4' energy: -35.030
flat angles C4'-P-C4' energy: -38.326
flat angles P-C4'-P energy: -21.803
tors. eta vs tors. theta energy: -44.568
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -549.006201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.006201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.594742 (E_RNA)
where:
Base-Base interactions energy: -372.449
where: short stacking energy: -158.756
Base-Backbone interact. energy: 0.466
local terms energy: -177.611406
where:
bonds (distance) C4'-P energy: -29.250
bonds (distance) P-C4' energy: -33.547
flat angles C4'-P-C4' energy: -38.513
flat angles P-C4'-P energy: -24.173
tors. eta vs tors. theta energy: -52.128
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -521.704290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.704290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.129271 (E_RNA)
where:
Base-Base interactions energy: -355.283
where: short stacking energy: -149.692
Base-Backbone interact. energy: -1.441
local terms energy: -165.405781
where:
bonds (distance) C4'-P energy: -25.204
bonds (distance) P-C4' energy: -32.955
flat angles C4'-P-C4' energy: -33.322
flat angles P-C4'-P energy: -28.212
tors. eta vs tors. theta energy: -45.712
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -512.205484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.205484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.899151 (E_RNA)
where:
Base-Base interactions energy: -351.266
where: short stacking energy: -136.076
Base-Backbone interact. energy: -0.140
local terms energy: -161.493290
where:
bonds (distance) C4'-P energy: -32.072
bonds (distance) P-C4' energy: -33.061
flat angles C4'-P-C4' energy: -34.960
flat angles P-C4'-P energy: -22.484
tors. eta vs tors. theta energy: -38.917
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: 5, replica: 3
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -531.669478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.669478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.098434 (E_RNA)
where:
Base-Base interactions energy: -366.530
where: short stacking energy: -161.230
Base-Backbone interact. energy: 0.843
local terms energy: -167.411565
where:
bonds (distance) C4'-P energy: -26.137
bonds (distance) P-C4' energy: -27.155
flat angles C4'-P-C4' energy: -38.168
flat angles P-C4'-P energy: -27.445
tors. eta vs tors. theta energy: -48.506
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -490.489442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.489442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.280576 (E_RNA)
where:
Base-Base interactions energy: -347.938
where: short stacking energy: -129.146
Base-Backbone interact. energy: 3.058
local terms energy: -146.401043
where:
bonds (distance) C4'-P energy: -24.162
bonds (distance) P-C4' energy: -32.886
flat angles C4'-P-C4' energy: -36.049
flat angles P-C4'-P energy: -17.905
tors. eta vs tors. theta energy: -35.398
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: 6
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -471.972300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.972300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.610738 (E_RNA)
where:
Base-Base interactions energy: -321.213
where: short stacking energy: -123.037
Base-Backbone interact. energy: -0.659
local terms energy: -150.738482
where:
bonds (distance) C4'-P energy: -31.419
bonds (distance) P-C4' energy: -32.172
flat angles C4'-P-C4' energy: -34.922
flat angles P-C4'-P energy: -17.832
tors. eta vs tors. theta energy: -34.393
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -461.357750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.357750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.559454 (E_RNA)
where:
Base-Base interactions energy: -328.549
where: short stacking energy: -124.662
Base-Backbone interact. energy: -0.190
local terms energy: -132.820543
where:
bonds (distance) C4'-P energy: -23.638
bonds (distance) P-C4' energy: -30.691
flat angles C4'-P-C4' energy: -31.018
flat angles P-C4'-P energy: -19.086
tors. eta vs tors. theta energy: -28.387
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -441.090578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.090578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.454805 (E_RNA)
where:
Base-Base interactions energy: -308.312
where: short stacking energy: -120.198
Base-Backbone interact. energy: -0.398
local terms energy: -132.744698
where:
bonds (distance) C4'-P energy: -29.083
bonds (distance) P-C4' energy: -25.428
flat angles C4'-P-C4' energy: -27.166
flat angles P-C4'-P energy: -18.450
tors. eta vs tors. theta energy: -32.617
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: 266
Temperature: 1.350000
Total energy: -430.560266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.560266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.353891 (E_RNA)
where:
Base-Base interactions energy: -307.550
where: short stacking energy: -106.557
Base-Backbone interact. energy: -0.448
local terms energy: -123.356581
where:
bonds (distance) C4'-P energy: -25.476
bonds (distance) P-C4' energy: -21.753
flat angles C4'-P-C4' energy: -30.496
flat angles P-C4'-P energy: -17.602
tors. eta vs tors. theta energy: -28.029
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -571.937168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.937168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.766830 (E_RNA)
where:
Base-Base interactions energy: -388.601
where: short stacking energy: -161.927
Base-Backbone interact. energy: -0.490
local terms energy: -183.676052
where:
bonds (distance) C4'-P energy: -31.632
bonds (distance) P-C4' energy: -37.836
flat angles C4'-P-C4' energy: -39.750
flat angles P-C4'-P energy: -25.453
tors. eta vs tors. theta energy: -49.006
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: 2, replica: 7
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -535.736951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.736951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.080165 (E_RNA)
where:
Base-Base interactions energy: -370.493
where: short stacking energy: -156.304
Base-Backbone interact. energy: -0.263
local terms energy: -165.323340
where:
bonds (distance) C4'-P energy: -27.861
bonds (distance) P-C4' energy: -28.873
flat angles C4'-P-C4' energy: -36.229
flat angles P-C4'-P energy: -23.746
tors. eta vs tors. theta energy: -48.614
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: 267
Temperature: 1.000000
Total energy: -516.409305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.409305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.111648 (E_RNA)
where:
Base-Base interactions energy: -346.329
where: short stacking energy: -142.139
Base-Backbone interact. energy: -1.342
local terms energy: -169.440772
where:
bonds (distance) C4'-P energy: -33.651
bonds (distance) P-C4' energy: -35.307
flat angles C4'-P-C4' energy: -33.742
flat angles P-C4'-P energy: -21.169
tors. eta vs tors. theta energy: -45.572
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: 4, replica: 3
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -508.245011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.245011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.062701 (E_RNA)
where:
Base-Base interactions energy: -354.177
where: short stacking energy: -142.055
Base-Backbone interact. energy: -0.740
local terms energy: -154.146311
where:
bonds (distance) C4'-P energy: -24.171
bonds (distance) P-C4' energy: -26.811
flat angles C4'-P-C4' energy: -38.837
flat angles P-C4'-P energy: -22.261
tors. eta vs tors. theta energy: -42.066
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: 5, replica: 5
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -512.932907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.932907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.057763 (E_RNA)
where:
Base-Base interactions energy: -363.753
where: short stacking energy: -143.172
Base-Backbone interact. energy: -0.028
local terms energy: -149.276637
where:
bonds (distance) C4'-P energy: -27.106
bonds (distance) P-C4' energy: -23.390
flat angles C4'-P-C4' energy: -32.692
flat angles P-C4'-P energy: -21.538
tors. eta vs tors. theta energy: -44.551
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -509.309354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.309354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.645518 (E_RNA)
where:
Base-Base interactions energy: -344.214
where: short stacking energy: -136.303
Base-Backbone interact. energy: -0.266
local terms energy: -165.166299
where:
bonds (distance) C4'-P energy: -32.165
bonds (distance) P-C4' energy: -31.176
flat angles C4'-P-C4' energy: -30.144
flat angles P-C4'-P energy: -26.695
tors. eta vs tors. theta energy: -44.987
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: 6
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -473.543894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.543894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.096899 (E_RNA)
where:
Base-Base interactions energy: -324.947
where: short stacking energy: -129.806
Base-Backbone interact. energy: -0.437
local terms energy: -148.712280
where:
bonds (distance) C4'-P energy: -23.504
bonds (distance) P-C4' energy: -34.677
flat angles C4'-P-C4' energy: -28.570
flat angles P-C4'-P energy: -26.564
tors. eta vs tors. theta energy: -35.398
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -472.075634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.075634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.312219 (E_RNA)
where:
Base-Base interactions energy: -322.901
where: short stacking energy: -121.520
Base-Backbone interact. energy: 0.437
local terms energy: -149.848059
where:
bonds (distance) C4'-P energy: -25.598
bonds (distance) P-C4' energy: -27.630
flat angles C4'-P-C4' energy: -32.178
flat angles P-C4'-P energy: -26.889
tors. eta vs tors. theta energy: -37.553
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: 4
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -451.111888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.111888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.806870 (E_RNA)
where:
Base-Base interactions energy: -310.422
where: short stacking energy: -119.003
Base-Backbone interact. energy: -0.346
local terms energy: -141.038635
where:
bonds (distance) C4'-P energy: -27.077
bonds (distance) P-C4' energy: -22.607
flat angles C4'-P-C4' energy: -27.147
flat angles P-C4'-P energy: -29.028
tors. eta vs tors. theta energy: -35.180
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -443.007201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.007201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.486629 (E_RNA)
where:
Base-Base interactions energy: -300.715
where: short stacking energy: -122.148
Base-Backbone interact. energy: 2.231
local terms energy: -145.002344
where:
bonds (distance) C4'-P energy: -31.590
bonds (distance) P-C4' energy: -27.586
flat angles C4'-P-C4' energy: -24.383
flat angles P-C4'-P energy: -23.170
tors. eta vs tors. theta energy: -38.274
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -565.128137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.128137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.060339 (E_RNA)
where:
Base-Base interactions energy: -376.297
where: short stacking energy: -158.117
Base-Backbone interact. energy: -0.579
local terms energy: -189.184307
where:
bonds (distance) C4'-P energy: -35.044
bonds (distance) P-C4' energy: -35.489
flat angles C4'-P-C4' energy: -37.989
flat angles P-C4'-P energy: -31.348
tors. eta vs tors. theta energy: -49.315
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: 9
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -544.975141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.975141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.830034 (E_RNA)
where:
Base-Base interactions energy: -371.767
where: short stacking energy: -159.237
Base-Backbone interact. energy: -0.182
local terms energy: -173.880410
where:
bonds (distance) C4'-P energy: -36.271
bonds (distance) P-C4' energy: -27.458
flat angles C4'-P-C4' energy: -38.635
flat angles P-C4'-P energy: -21.890
tors. eta vs tors. theta energy: -49.625
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: 3, replica: 1
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -520.095299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.095299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.573710 (E_RNA)
where:
Base-Base interactions energy: -360.690
where: short stacking energy: -147.333
Base-Backbone interact. energy: 1.286
local terms energy: -161.170145
where:
bonds (distance) C4'-P energy: -31.210
bonds (distance) P-C4' energy: -29.462
flat angles C4'-P-C4' energy: -30.520
flat angles P-C4'-P energy: -19.351
tors. eta vs tors. theta energy: -50.628
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: 4, replica: 3
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -513.198211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.198211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.918711 (E_RNA)
where:
Base-Base interactions energy: -352.338
where: short stacking energy: -140.958
Base-Backbone interact. energy: -0.090
local terms energy: -161.490472
where:
bonds (distance) C4'-P energy: -30.442
bonds (distance) P-C4' energy: -33.490
flat angles C4'-P-C4' energy: -26.063
flat angles P-C4'-P energy: -25.740
tors. eta vs tors. theta energy: -45.756
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: 5, replica: 5
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -497.296441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.296441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.500177 (E_RNA)
where:
Base-Base interactions energy: -336.136
where: short stacking energy: -131.627
Base-Backbone interact. energy: -0.374
local terms energy: -160.990048
where:
bonds (distance) C4'-P energy: -27.604
bonds (distance) P-C4' energy: -33.253
flat angles C4'-P-C4' energy: -32.671
flat angles P-C4'-P energy: -22.935
tors. eta vs tors. theta energy: -44.526
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: 2
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -500.433271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.433271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.056495 (E_RNA)
where:
Base-Base interactions energy: -344.607
where: short stacking energy: -149.160
Base-Backbone interact. energy: -0.280
local terms energy: -156.170317
where:
bonds (distance) C4'-P energy: -23.868
bonds (distance) P-C4' energy: -24.328
flat angles C4'-P-C4' energy: -34.317
flat angles P-C4'-P energy: -25.127
tors. eta vs tors. theta energy: -48.531
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: 7, replica: 8
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -485.891809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.891809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.944843 (E_RNA)
where:
Base-Base interactions energy: -339.271
where: short stacking energy: -126.233
Base-Backbone interact. energy: -0.674
local terms energy: -146.000545
where:
bonds (distance) C4'-P energy: -26.435
bonds (distance) P-C4' energy: -28.301
flat angles C4'-P-C4' energy: -29.278
flat angles P-C4'-P energy: -18.780
tors. eta vs tors. theta energy: -43.207
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: 8, replica: 6
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -473.193508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.193508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.715003 (E_RNA)
where:
Base-Base interactions energy: -335.184
where: short stacking energy: -130.919
Base-Backbone interact. energy: -0.333
local terms energy: -138.197070
where:
bonds (distance) C4'-P energy: -31.193
bonds (distance) P-C4' energy: -31.883
flat angles C4'-P-C4' energy: -31.950
flat angles P-C4'-P energy: -18.759
tors. eta vs tors. theta energy: -24.413
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: 10
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -453.058219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.058219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.928908 (E_RNA)
where:
Base-Base interactions energy: -325.730
where: short stacking energy: -128.117
Base-Backbone interact. energy: -0.365
local terms energy: -127.834144
where:
bonds (distance) C4'-P energy: -23.951
bonds (distance) P-C4' energy: -25.167
flat angles C4'-P-C4' energy: -24.261
flat angles P-C4'-P energy: -20.110
tors. eta vs tors. theta energy: -34.345
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -451.711321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.711321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.192091 (E_RNA)
where:
Base-Base interactions energy: -308.889
where: short stacking energy: -120.793
Base-Backbone interact. energy: 0.165
local terms energy: -143.468313
where:
bonds (distance) C4'-P energy: -31.777
bonds (distance) P-C4' energy: -31.602
flat angles C4'-P-C4' energy: -30.174
flat angles P-C4'-P energy: -19.480
tors. eta vs tors. theta energy: -30.435
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: 1, replica: 7
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -565.356608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.356608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.627296 (E_RNA)
where:
Base-Base interactions energy: -394.673
where: short stacking energy: -168.081
Base-Backbone interact. energy: -0.407
local terms energy: -170.547972
where:
bonds (distance) C4'-P energy: -30.699
bonds (distance) P-C4' energy: -33.340
flat angles C4'-P-C4' energy: -39.955
flat angles P-C4'-P energy: -19.378
tors. eta vs tors. theta energy: -47.177
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: 9
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -545.429334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.429334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.714808 (E_RNA)
where:
Base-Base interactions energy: -376.206
where: short stacking energy: -160.086
Base-Backbone interact. energy: -0.657
local terms energy: -169.851942
where:
bonds (distance) C4'-P energy: -26.233
bonds (distance) P-C4' energy: -34.698
flat angles C4'-P-C4' energy: -35.867
flat angles P-C4'-P energy: -26.525
tors. eta vs tors. theta energy: -46.530
Dist. restrs. and SS energy: 1.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -524.503727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.503727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.423117 (E_RNA)
where:
Base-Base interactions energy: -344.853
where: short stacking energy: -140.951
Base-Backbone interact. energy: -0.012
local terms energy: -180.558098
where:
bonds (distance) C4'-P energy: -33.508
bonds (distance) P-C4' energy: -38.115
flat angles C4'-P-C4' energy: -37.523
flat angles P-C4'-P energy: -25.275
tors. eta vs tors. theta energy: -46.138
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: 5
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -512.273725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.273725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.616723 (E_RNA)
where:
Base-Base interactions energy: -343.312
where: short stacking energy: -136.245
Base-Backbone interact. energy: -0.039
local terms energy: -169.265353
where:
bonds (distance) C4'-P energy: -32.624
bonds (distance) P-C4' energy: -33.028
flat angles C4'-P-C4' energy: -35.925
flat angles P-C4'-P energy: -22.967
tors. eta vs tors. theta energy: -44.721
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: 3
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -493.293005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.293005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.586429 (E_RNA)
where:
Base-Base interactions energy: -338.578
where: short stacking energy: -140.028
Base-Backbone interact. energy: 0.206
local terms energy: -155.214338
where:
bonds (distance) C4'-P energy: -27.758
bonds (distance) P-C4' energy: -32.097
flat angles C4'-P-C4' energy: -33.110
flat angles P-C4'-P energy: -23.208
tors. eta vs tors. theta energy: -39.041
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -491.999474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.999474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.426680 (E_RNA)
where:
Base-Base interactions energy: -334.907
where: short stacking energy: -134.634
Base-Backbone interact. energy: -0.226
local terms energy: -157.293975
where:
bonds (distance) C4'-P energy: -26.763
bonds (distance) P-C4' energy: -30.258
flat angles C4'-P-C4' energy: -36.858
flat angles P-C4'-P energy: -23.612
tors. eta vs tors. theta energy: -39.803
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -477.978330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.978330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.019341 (E_RNA)
where:
Base-Base interactions energy: -336.411
where: short stacking energy: -130.571
Base-Backbone interact. energy: -1.285
local terms energy: -141.323644
where:
bonds (distance) C4'-P energy: -21.936
bonds (distance) P-C4' energy: -30.267
flat angles C4'-P-C4' energy: -30.806
flat angles P-C4'-P energy: -16.083
tors. eta vs tors. theta energy: -42.231
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: 8, replica: 10
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -456.887634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.887634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.008486 (E_RNA)
where:
Base-Base interactions energy: -325.166
where: short stacking energy: -130.086
Base-Backbone interact. energy: -1.397
local terms energy: -131.446250
where:
bonds (distance) C4'-P energy: -24.115
bonds (distance) P-C4' energy: -24.237
flat angles C4'-P-C4' energy: -27.168
flat angles P-C4'-P energy: -16.650
tors. eta vs tors. theta energy: -39.277
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -446.709062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.709062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.281374 (E_RNA)
where:
Base-Base interactions energy: -304.596
where: short stacking energy: -114.508
Base-Backbone interact. energy: -0.283
local terms energy: -142.402288
where:
bonds (distance) C4'-P energy: -29.090
bonds (distance) P-C4' energy: -26.999
flat angles C4'-P-C4' energy: -28.185
flat angles P-C4'-P energy: -19.744
tors. eta vs tors. theta energy: -38.384
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -460.933429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.933429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.369305 (E_RNA)
where:
Base-Base interactions energy: -317.549
where: short stacking energy: -123.952
Base-Backbone interact. energy: 0.095
local terms energy: -144.915577
where:
bonds (distance) C4'-P energy: -28.879
bonds (distance) P-C4' energy: -29.921
flat angles C4'-P-C4' energy: -24.511
flat angles P-C4'-P energy: -20.230
tors. eta vs tors. theta energy: -41.376
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -563.219701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.219701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.660716 (E_RNA)
where:
Base-Base interactions energy: -388.717
where: short stacking energy: -159.075
Base-Backbone interact. energy: -1.007
local terms energy: -173.936873
where:
bonds (distance) C4'-P energy: -39.148
bonds (distance) P-C4' energy: -34.713
flat angles C4'-P-C4' energy: -29.639
flat angles P-C4'-P energy: -28.598
tors. eta vs tors. theta energy: -41.838
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: 2, replica: 7
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -543.484207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.484207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.883828 (E_RNA)
where:
Base-Base interactions energy: -364.575
where: short stacking energy: -137.085
Base-Backbone interact. energy: -0.769
local terms energy: -178.540540
where:
bonds (distance) C4'-P energy: -31.632
bonds (distance) P-C4' energy: -40.235
flat angles C4'-P-C4' energy: -33.312
flat angles P-C4'-P energy: -25.612
tors. eta vs tors. theta energy: -47.750
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -522.746663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.746663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.687096 (E_RNA)
where:
Base-Base interactions energy: -359.320
where: short stacking energy: -138.063
Base-Backbone interact. energy: 2.922
local terms energy: -167.289117
where:
bonds (distance) C4'-P energy: -31.291
bonds (distance) P-C4' energy: -34.363
flat angles C4'-P-C4' energy: -30.591
flat angles P-C4'-P energy: -28.764
tors. eta vs tors. theta energy: -42.279
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -507.115713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.115713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.001525 (E_RNA)
where:
Base-Base interactions energy: -344.146
where: short stacking energy: -147.813
Base-Backbone interact. energy: -0.397
local terms energy: -163.458419
where:
bonds (distance) C4'-P energy: -28.401
bonds (distance) P-C4' energy: -27.825
flat angles C4'-P-C4' energy: -39.057
flat angles P-C4'-P energy: -19.371
tors. eta vs tors. theta energy: -48.804
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -496.763743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.763743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.369168 (E_RNA)
where:
Base-Base interactions energy: -337.290
where: short stacking energy: -131.680
Base-Backbone interact. energy: 0.542
local terms energy: -160.620920
where:
bonds (distance) C4'-P energy: -29.592
bonds (distance) P-C4' energy: -34.374
flat angles C4'-P-C4' energy: -32.706
flat angles P-C4'-P energy: -24.378
tors. eta vs tors. theta energy: -39.571
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: 3
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -479.205851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.205851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.705733 (E_RNA)
where:
Base-Base interactions energy: -341.065
where: short stacking energy: -135.839
Base-Backbone interact. energy: 1.430
local terms energy: -140.070297
where:
bonds (distance) C4'-P energy: -22.077
bonds (distance) P-C4' energy: -25.942
flat angles C4'-P-C4' energy: -34.281
flat angles P-C4'-P energy: -18.608
tors. eta vs tors. theta energy: -39.163
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -482.104356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.104356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.494894 (E_RNA)
where:
Base-Base interactions energy: -347.138
where: short stacking energy: -132.644
Base-Backbone interact. energy: 0.298
local terms energy: -135.655476
where:
bonds (distance) C4'-P energy: -23.936
bonds (distance) P-C4' energy: -30.949
flat angles C4'-P-C4' energy: -30.751
flat angles P-C4'-P energy: -10.170
tors. eta vs tors. theta energy: -39.851
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: 10
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -481.961778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.961778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.646359 (E_RNA)
where:
Base-Base interactions energy: -343.770
where: short stacking energy: -135.619
Base-Backbone interact. energy: -0.685
local terms energy: -138.191113
where:
bonds (distance) C4'-P energy: -30.774
bonds (distance) P-C4' energy: -28.154
flat angles C4'-P-C4' energy: -23.093
flat angles P-C4'-P energy: -17.785
tors. eta vs tors. theta energy: -38.385
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -467.033005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.033005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.634923 (E_RNA)
where:
Base-Base interactions energy: -319.209
where: short stacking energy: -131.752
Base-Backbone interact. energy: -1.436
local terms energy: -146.988984
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -27.999
flat angles C4'-P-C4' energy: -31.614
flat angles P-C4'-P energy: -24.269
tors. eta vs tors. theta energy: -39.062
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: 10, replica: 6
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -436.401968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.401968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.345964 (E_RNA)
where:
Base-Base interactions energy: -316.514
where: short stacking energy: -120.298
Base-Backbone interact. energy: -0.010
local terms energy: -120.821460
where:
bonds (distance) C4'-P energy: -23.152
bonds (distance) P-C4' energy: -26.522
flat angles C4'-P-C4' energy: -27.151
flat angles P-C4'-P energy: -12.008
tors. eta vs tors. theta energy: -31.988
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -557.023320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.023320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.556338 (E_RNA)
where:
Base-Base interactions energy: -399.897
where: short stacking energy: -155.687
Base-Backbone interact. energy: 0.357
local terms energy: -158.017015
where:
bonds (distance) C4'-P energy: -29.703
bonds (distance) P-C4' energy: -36.803
flat angles C4'-P-C4' energy: -30.358
flat angles P-C4'-P energy: -19.514
tors. eta vs tors. theta energy: -41.640
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -556.941378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.941378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.667179 (E_RNA)
where:
Base-Base interactions energy: -377.534
where: short stacking energy: -155.227
Base-Backbone interact. energy: -0.337
local terms energy: -179.796047
where:
bonds (distance) C4'-P energy: -35.187
bonds (distance) P-C4' energy: -34.420
flat angles C4'-P-C4' energy: -35.258
flat angles P-C4'-P energy: -25.195
tors. eta vs tors. theta energy: -49.737
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -532.529505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.529505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.000634 (E_RNA)
where:
Base-Base interactions energy: -362.916
where: short stacking energy: -142.588
Base-Backbone interact. energy: -0.218
local terms energy: -169.867201
where:
bonds (distance) C4'-P energy: -35.079
bonds (distance) P-C4' energy: -38.812
flat angles C4'-P-C4' energy: -23.691
flat angles P-C4'-P energy: -25.063
tors. eta vs tors. theta energy: -47.222
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: 2
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -525.480848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.480848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.692776 (E_RNA)
where:
Base-Base interactions energy: -362.387
where: short stacking energy: -157.257
Base-Backbone interact. energy: -0.214
local terms energy: -164.091979
where:
bonds (distance) C4'-P energy: -34.711
bonds (distance) P-C4' energy: -25.414
flat angles C4'-P-C4' energy: -29.774
flat angles P-C4'-P energy: -22.768
tors. eta vs tors. theta energy: -51.424
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: 5, replica: 1
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -501.879340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.879340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.638880 (E_RNA)
where:
Base-Base interactions energy: -347.804
where: short stacking energy: -144.525
Base-Backbone interact. energy: -0.233
local terms energy: -154.601763
where:
bonds (distance) C4'-P energy: -29.564
bonds (distance) P-C4' energy: -24.698
flat angles C4'-P-C4' energy: -32.472
flat angles P-C4'-P energy: -23.837
tors. eta vs tors. theta energy: -44.031
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: 8
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -499.406232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.406232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.930507 (E_RNA)
where:
Base-Base interactions energy: -345.740
where: short stacking energy: -137.287
Base-Backbone interact. energy: -1.052
local terms energy: -153.138209
where:
bonds (distance) C4'-P energy: -34.357
bonds (distance) P-C4' energy: -29.740
flat angles C4'-P-C4' energy: -34.806
flat angles P-C4'-P energy: -17.655
tors. eta vs tors. theta energy: -36.580
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -464.864634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.864634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.638500 (E_RNA)
where:
Base-Base interactions energy: -310.433
where: short stacking energy: -122.265
Base-Backbone interact. energy: -0.894
local terms energy: -155.311171
where:
bonds (distance) C4'-P energy: -32.973
bonds (distance) P-C4' energy: -30.186
flat angles C4'-P-C4' energy: -36.757
flat angles P-C4'-P energy: -14.871
tors. eta vs tors. theta energy: -40.524
Dist. restrs. and SS energy: 1.774 (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: 10
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -491.329442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.329442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.051163 (E_RNA)
where:
Base-Base interactions energy: -341.451
where: short stacking energy: -134.160
Base-Backbone interact. energy: 0.939
local terms energy: -151.539684
where:
bonds (distance) C4'-P energy: -30.045
bonds (distance) P-C4' energy: -27.590
flat angles C4'-P-C4' energy: -30.935
flat angles P-C4'-P energy: -24.447
tors. eta vs tors. theta energy: -38.523
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -436.135618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.135618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.501251 (E_RNA)
where:
Base-Base interactions energy: -293.431
where: short stacking energy: -117.342
Base-Backbone interact. energy: -1.093
local terms energy: -142.977553
where:
bonds (distance) C4'-P energy: -30.247
bonds (distance) P-C4' energy: -32.830
flat angles C4'-P-C4' energy: -31.223
flat angles P-C4'-P energy: -18.656
tors. eta vs tors. theta energy: -30.021
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -426.791988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.791988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.085996 (E_RNA)
where:
Base-Base interactions energy: -294.090
where: short stacking energy: -110.071
Base-Backbone interact. energy: -0.632
local terms energy: -132.364125
where:
bonds (distance) C4'-P energy: -23.794
bonds (distance) P-C4' energy: -30.036
flat angles C4'-P-C4' energy: -35.764
flat angles P-C4'-P energy: -12.164
tors. eta vs tors. theta energy: -30.606
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: 7
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -547.447836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.447836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.899166 (E_RNA)
where:
Base-Base interactions energy: -371.215
where: short stacking energy: -153.978
Base-Backbone interact. energy: 0.081
local terms energy: -176.765883
where:
bonds (distance) C4'-P energy: -31.123
bonds (distance) P-C4' energy: -33.822
flat angles C4'-P-C4' energy: -37.830
flat angles P-C4'-P energy: -26.815
tors. eta vs tors. theta energy: -47.176
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -548.657717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.657717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.058999 (E_RNA)
where:
Base-Base interactions energy: -374.934
where: short stacking energy: -147.803
Base-Backbone interact. energy: -0.322
local terms energy: -173.803091
where:
bonds (distance) C4'-P energy: -30.223
bonds (distance) P-C4' energy: -32.635
flat angles C4'-P-C4' energy: -38.627
flat angles P-C4'-P energy: -27.302
tors. eta vs tors. theta energy: -45.016
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -523.140774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.140774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.498675 (E_RNA)
where:
Base-Base interactions energy: -359.649
where: short stacking energy: -132.313
Base-Backbone interact. energy: -0.833
local terms energy: -163.016831
where:
bonds (distance) C4'-P energy: -28.426
bonds (distance) P-C4' energy: -33.145
flat angles C4'-P-C4' energy: -35.162
flat angles P-C4'-P energy: -27.794
tors. eta vs tors. theta energy: -38.491
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: 2
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -515.987211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.987211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.270842 (E_RNA)
where:
Base-Base interactions energy: -343.850
where: short stacking energy: -139.799
Base-Backbone interact. energy: -0.829
local terms energy: -171.591152
where:
bonds (distance) C4'-P energy: -33.255
bonds (distance) P-C4' energy: -36.139
flat angles C4'-P-C4' energy: -35.668
flat angles P-C4'-P energy: -20.317
tors. eta vs tors. theta energy: -46.212
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -523.744567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.744567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.073687 (E_RNA)
where:
Base-Base interactions energy: -361.284
where: short stacking energy: -153.254
Base-Backbone interact. energy: -0.462
local terms energy: -162.327574
where:
bonds (distance) C4'-P energy: -27.653
bonds (distance) P-C4' energy: -31.869
flat angles C4'-P-C4' energy: -33.283
flat angles P-C4'-P energy: -28.189
tors. eta vs tors. theta energy: -41.334
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -499.859864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.859864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.522498 (E_RNA)
where:
Base-Base interactions energy: -351.736
where: short stacking energy: -153.403
Base-Backbone interact. energy: -0.365
local terms energy: -148.420666
where:
bonds (distance) C4'-P energy: -25.706
bonds (distance) P-C4' energy: -23.691
flat angles C4'-P-C4' energy: -32.204
flat angles P-C4'-P energy: -19.635
tors. eta vs tors. theta energy: -47.185
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -495.721679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.721679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.043761 (E_RNA)
where:
Base-Base interactions energy: -330.728
where: short stacking energy: -134.673
Base-Backbone interact. energy: -0.183
local terms energy: -165.133354
where:
bonds (distance) C4'-P energy: -26.941
bonds (distance) P-C4' energy: -35.009
flat angles C4'-P-C4' energy: -36.415
flat angles P-C4'-P energy: -22.027
tors. eta vs tors. theta energy: -44.742
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -463.216989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.216989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.472399 (E_RNA)
where:
Base-Base interactions energy: -311.180
where: short stacking energy: -131.345
Base-Backbone interact. energy: -0.159
local terms energy: -152.133839
where:
bonds (distance) C4'-P energy: -23.555
bonds (distance) P-C4' energy: -32.157
flat angles C4'-P-C4' energy: -34.039
flat angles P-C4'-P energy: -22.242
tors. eta vs tors. theta energy: -40.141
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: 9, replica: 6
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -433.068448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.068448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.023925 (E_RNA)
where:
Base-Base interactions energy: -316.251
where: short stacking energy: -126.391
Base-Backbone interact. energy: 0.264
local terms energy: -118.036568
where:
bonds (distance) C4'-P energy: -26.543
bonds (distance) P-C4' energy: -20.480
flat angles C4'-P-C4' energy: -24.597
flat angles P-C4'-P energy: -13.538
tors. eta vs tors. theta energy: -32.878
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -423.461345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.461345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.721842 (E_RNA)
where:
Base-Base interactions energy: -291.644
where: short stacking energy: -110.865
Base-Backbone interact. energy: -0.346
local terms energy: -131.732291
where:
bonds (distance) C4'-P energy: -26.720
bonds (distance) P-C4' energy: -28.427
flat angles C4'-P-C4' energy: -28.415
flat angles P-C4'-P energy: -16.142
tors. eta vs tors. theta energy: -32.028
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -555.534863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.534863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.118169 (E_RNA)
where:
Base-Base interactions energy: -399.800
where: short stacking energy: -160.224
Base-Backbone interact. energy: 5.119
local terms energy: -161.437221
where:
bonds (distance) C4'-P energy: -29.652
bonds (distance) P-C4' energy: -31.376
flat angles C4'-P-C4' energy: -38.272
flat angles P-C4'-P energy: -18.701
tors. eta vs tors. theta energy: -43.437
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -550.106557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.106557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.850221 (E_RNA)
where:
Base-Base interactions energy: -382.300
where: short stacking energy: -162.310
Base-Backbone interact. energy: -0.963
local terms energy: -167.587297
where:
bonds (distance) C4'-P energy: -28.825
bonds (distance) P-C4' energy: -34.059
flat angles C4'-P-C4' energy: -28.804
flat angles P-C4'-P energy: -29.468
tors. eta vs tors. theta energy: -46.431
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -517.536592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.536592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.998405 (E_RNA)
where:
Base-Base interactions energy: -356.205
where: short stacking energy: -146.201
Base-Backbone interact. energy: -0.349
local terms energy: -161.443957
where:
bonds (distance) C4'-P energy: -30.484
bonds (distance) P-C4' energy: -33.209
flat angles C4'-P-C4' energy: -29.637
flat angles P-C4'-P energy: -23.080
tors. eta vs tors. theta energy: -45.035
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: 8
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -534.698566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.698566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.266539 (E_RNA)
where:
Base-Base interactions energy: -372.722
where: short stacking energy: -149.178
Base-Backbone interact. energy: -0.163
local terms energy: -162.381182
where:
bonds (distance) C4'-P energy: -31.382
bonds (distance) P-C4' energy: -31.523
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -21.771
tors. eta vs tors. theta energy: -46.917
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: 2
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -499.702435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.702435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.488433 (E_RNA)
where:
Base-Base interactions energy: -334.486
where: short stacking energy: -145.105
Base-Backbone interact. energy: 0.263
local terms energy: -166.265517
where:
bonds (distance) C4'-P energy: -29.787
bonds (distance) P-C4' energy: -30.391
flat angles C4'-P-C4' energy: -34.910
flat angles P-C4'-P energy: -25.801
tors. eta vs tors. theta energy: -45.375
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -506.113648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.113648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.013074 (E_RNA)
where:
Base-Base interactions energy: -343.201
where: short stacking energy: -141.265
Base-Backbone interact. energy: -0.119
local terms energy: -163.693753
where:
bonds (distance) C4'-P energy: -28.610
bonds (distance) P-C4' energy: -29.127
flat angles C4'-P-C4' energy: -34.567
flat angles P-C4'-P energy: -27.642
tors. eta vs tors. theta energy: -43.749
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: 1
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -485.781255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.781255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.642060 (E_RNA)
where:
Base-Base interactions energy: -333.433
where: short stacking energy: -135.095
Base-Backbone interact. energy: -0.138
local terms energy: -153.070945
where:
bonds (distance) C4'-P energy: -32.405
bonds (distance) P-C4' energy: -29.718
flat angles C4'-P-C4' energy: -25.994
flat angles P-C4'-P energy: -25.410
tors. eta vs tors. theta energy: -39.544
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: 8, replica: 6
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -441.501538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.501538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.515953 (E_RNA)
where:
Base-Base interactions energy: -320.238
where: short stacking energy: -128.033
Base-Backbone interact. energy: -0.234
local terms energy: -122.044265
where:
bonds (distance) C4'-P energy: -12.545
bonds (distance) P-C4' energy: -34.103
flat angles C4'-P-C4' energy: -24.542
flat angles P-C4'-P energy: -18.106
tors. eta vs tors. theta energy: -32.749
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: 9, replica: 3
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -441.481090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.481090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.663839 (E_RNA)
where:
Base-Base interactions energy: -312.096
where: short stacking energy: -133.562
Base-Backbone interact. energy: -0.219
local terms energy: -130.348541
where:
bonds (distance) C4'-P energy: -24.171
bonds (distance) P-C4' energy: -33.772
flat angles C4'-P-C4' energy: -31.295
flat angles P-C4'-P energy: -6.744
tors. eta vs tors. theta energy: -34.367
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -436.189783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.189783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.350043 (E_RNA)
where:
Base-Base interactions energy: -300.280
where: short stacking energy: -120.576
Base-Backbone interact. energy: -0.026
local terms energy: -137.044183
where:
bonds (distance) C4'-P energy: -25.070
bonds (distance) P-C4' energy: -32.530
flat angles C4'-P-C4' energy: -22.505
flat angles P-C4'-P energy: -18.950
tors. eta vs tors. theta energy: -37.990
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -548.048155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.048155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.383705 (E_RNA)
where:
Base-Base interactions energy: -383.353
where: short stacking energy: -160.168
Base-Backbone interact. energy: -0.706
local terms energy: -164.324907
where:
bonds (distance) C4'-P energy: -32.136
bonds (distance) P-C4' energy: -31.594
flat angles C4'-P-C4' energy: -33.051
flat angles P-C4'-P energy: -24.466
tors. eta vs tors. theta energy: -43.078
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -552.262413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.262413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.412491 (E_RNA)
where:
Base-Base interactions energy: -373.851
where: short stacking energy: -150.853
Base-Backbone interact. energy: -0.683
local terms energy: -178.878355
where:
bonds (distance) C4'-P energy: -31.024
bonds (distance) P-C4' energy: -36.925
flat angles C4'-P-C4' energy: -40.535
flat angles P-C4'-P energy: -25.417
tors. eta vs tors. theta energy: -44.977
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -533.331289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.331289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.731875 (E_RNA)
where:
Base-Base interactions energy: -369.462
where: short stacking energy: -155.059
Base-Backbone interact. energy: 2.143
local terms energy: -166.412630
where:
bonds (distance) C4'-P energy: -36.819
bonds (distance) P-C4' energy: -31.438
flat angles C4'-P-C4' energy: -31.305
flat angles P-C4'-P energy: -22.973
tors. eta vs tors. theta energy: -43.878
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -526.344368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.344368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.460814 (E_RNA)
where:
Base-Base interactions energy: -367.662
where: short stacking energy: -144.710
Base-Backbone interact. energy: 1.051
local terms energy: -159.849878
where:
bonds (distance) C4'-P energy: -28.771
bonds (distance) P-C4' energy: -27.379
flat angles C4'-P-C4' energy: -32.656
flat angles P-C4'-P energy: -22.627
tors. eta vs tors. theta energy: -48.417
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -523.412467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.412467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.773062 (E_RNA)
where:
Base-Base interactions energy: -370.597
where: short stacking energy: -151.498
Base-Backbone interact. energy: 0.386
local terms energy: -153.561862
where:
bonds (distance) C4'-P energy: -27.835
bonds (distance) P-C4' energy: -29.922
flat angles C4'-P-C4' energy: -34.884
flat angles P-C4'-P energy: -13.329
tors. eta vs tors. theta energy: -47.592
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -490.734261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.734261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.329851 (E_RNA)
where:
Base-Base interactions energy: -333.752
where: short stacking energy: -131.431
Base-Backbone interact. energy: -1.175
local terms energy: -156.403039
where:
bonds (distance) C4'-P energy: -33.923
bonds (distance) P-C4' energy: -34.723
flat angles C4'-P-C4' energy: -34.206
flat angles P-C4'-P energy: -19.355
tors. eta vs tors. theta energy: -34.196
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: 1
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -472.944653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.944653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.402665 (E_RNA)
where:
Base-Base interactions energy: -322.277
where: short stacking energy: -129.455
Base-Backbone interact. energy: -1.898
local terms energy: -150.228151
where:
bonds (distance) C4'-P energy: -31.672
bonds (distance) P-C4' energy: -25.440
flat angles C4'-P-C4' energy: -32.242
flat angles P-C4'-P energy: -20.587
tors. eta vs tors. theta energy: -40.288
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -439.549513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.549513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.029756 (E_RNA)
where:
Base-Base interactions energy: -304.250
where: short stacking energy: -120.962
Base-Backbone interact. energy: -0.339
local terms energy: -135.441519
where:
bonds (distance) C4'-P energy: -28.583
bonds (distance) P-C4' energy: -27.105
flat angles C4'-P-C4' energy: -29.644
flat angles P-C4'-P energy: -13.405
tors. eta vs tors. theta energy: -36.704
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -458.358121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.358121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.347904 (E_RNA)
where:
Base-Base interactions energy: -316.449
where: short stacking energy: -118.435
Base-Backbone interact. energy: -0.175
local terms energy: -142.723670
where:
bonds (distance) C4'-P energy: -23.904
bonds (distance) P-C4' energy: -21.527
flat angles C4'-P-C4' energy: -35.839
flat angles P-C4'-P energy: -18.803
tors. eta vs tors. theta energy: -42.650
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -444.447186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.447186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.226446 (E_RNA)
where:
Base-Base interactions energy: -316.008
where: short stacking energy: -120.560
Base-Backbone interact. energy: -0.737
local terms energy: -128.481441
where:
bonds (distance) C4'-P energy: -22.842
bonds (distance) P-C4' energy: -28.672
flat angles C4'-P-C4' energy: -24.044
flat angles P-C4'-P energy: -18.743
tors. eta vs tors. theta energy: -34.181
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: 1, replica: 7
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -547.464548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.464548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.898014 (E_RNA)
where:
Base-Base interactions energy: -377.864
where: short stacking energy: -163.617
Base-Backbone interact. energy: 4.763
local terms energy: -174.797283
where:
bonds (distance) C4'-P energy: -30.018
bonds (distance) P-C4' energy: -33.521
flat angles C4'-P-C4' energy: -37.095
flat angles P-C4'-P energy: -27.139
tors. eta vs tors. theta energy: -47.025
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: 9
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -545.063894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.063894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.646220 (E_RNA)
where:
Base-Base interactions energy: -379.560
where: short stacking energy: -159.786
Base-Backbone interact. energy: 1.417
local terms energy: -167.503575
where:
bonds (distance) C4'-P energy: -27.876
bonds (distance) P-C4' energy: -30.344
flat angles C4'-P-C4' energy: -35.861
flat angles P-C4'-P energy: -27.907
tors. eta vs tors. theta energy: -45.517
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: 8
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -537.820093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.820093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.417311 (E_RNA)
where:
Base-Base interactions energy: -369.069
where: short stacking energy: -155.114
Base-Backbone interact. energy: -0.473
local terms energy: -168.874967
where:
bonds (distance) C4'-P energy: -36.835
bonds (distance) P-C4' energy: -29.329
flat angles C4'-P-C4' energy: -33.535
flat angles P-C4'-P energy: -20.692
tors. eta vs tors. theta energy: -48.484
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -525.010182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.010182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.855399 (E_RNA)
where:
Base-Base interactions energy: -362.952
where: short stacking energy: -152.946
Base-Backbone interact. energy: -0.442
local terms energy: -162.461078
where:
bonds (distance) C4'-P energy: -28.510
bonds (distance) P-C4' energy: -34.127
flat angles C4'-P-C4' energy: -34.750
flat angles P-C4'-P energy: -22.004
tors. eta vs tors. theta energy: -43.070
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -528.642554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.642554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.078086 (E_RNA)
where:
Base-Base interactions energy: -374.808
where: short stacking energy: -146.984
Base-Backbone interact. energy: -0.416
local terms energy: -153.853964
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -23.454
flat angles C4'-P-C4' energy: -33.311
flat angles P-C4'-P energy: -18.958
tors. eta vs tors. theta energy: -48.950
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -469.801075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.801075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.265938 (E_RNA)
where:
Base-Base interactions energy: -331.844
where: short stacking energy: -123.974
Base-Backbone interact. energy: -0.820
local terms energy: -137.601598
where:
bonds (distance) C4'-P energy: -25.632
bonds (distance) P-C4' energy: -24.352
flat angles C4'-P-C4' energy: -35.648
flat angles P-C4'-P energy: -18.219
tors. eta vs tors. theta energy: -33.751
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -474.046640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.046640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.326473 (E_RNA)
where:
Base-Base interactions energy: -334.478
where: short stacking energy: -132.989
Base-Backbone interact. energy: 1.830
local terms energy: -141.678344
where:
bonds (distance) C4'-P energy: -32.135
bonds (distance) P-C4' energy: -21.799
flat angles C4'-P-C4' energy: -30.468
flat angles P-C4'-P energy: -19.275
tors. eta vs tors. theta energy: -38.001
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: 275
Temperature: 1.250000
Total energy: -473.350776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.350776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.612508 (E_RNA)
where:
Base-Base interactions energy: -315.000
where: short stacking energy: -127.091
Base-Backbone interact. energy: 2.721
local terms energy: -161.333797
where:
bonds (distance) C4'-P energy: -35.384
bonds (distance) P-C4' energy: -29.613
flat angles C4'-P-C4' energy: -33.423
flat angles P-C4'-P energy: -24.785
tors. eta vs tors. theta energy: -38.129
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -447.562912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.562912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.437655 (E_RNA)
where:
Base-Base interactions energy: -307.402
where: short stacking energy: -110.924
Base-Backbone interact. energy: -0.763
local terms energy: -140.272722
where:
bonds (distance) C4'-P energy: -32.137
bonds (distance) P-C4' energy: -30.910
flat angles C4'-P-C4' energy: -25.271
flat angles P-C4'-P energy: -17.650
tors. eta vs tors. theta energy: -34.304
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -441.589565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.589565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.002333 (E_RNA)
where:
Base-Base interactions energy: -293.730
where: short stacking energy: -122.135
Base-Backbone interact. energy: -0.074
local terms energy: -148.198529
where:
bonds (distance) C4'-P energy: -33.953
bonds (distance) P-C4' energy: -29.441
flat angles C4'-P-C4' energy: -27.596
flat angles P-C4'-P energy: -23.592
tors. eta vs tors. theta energy: -33.617
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: 7
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -556.395768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.395768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.645990 (E_RNA)
where:
Base-Base interactions energy: -383.613
where: short stacking energy: -166.718
Base-Backbone interact. energy: -0.315
local terms energy: -172.717966
where:
bonds (distance) C4'-P energy: -30.679
bonds (distance) P-C4' energy: -31.359
flat angles C4'-P-C4' energy: -36.721
flat angles P-C4'-P energy: -21.708
tors. eta vs tors. theta energy: -52.252
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -551.704020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.704020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.145838 (E_RNA)
where:
Base-Base interactions energy: -373.923
where: short stacking energy: -153.320
Base-Backbone interact. energy: -0.420
local terms energy: -177.802768
where:
bonds (distance) C4'-P energy: -32.235
bonds (distance) P-C4' energy: -35.890
flat angles C4'-P-C4' energy: -30.603
flat angles P-C4'-P energy: -26.824
tors. eta vs tors. theta energy: -52.251
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: 276
Temperature: 1.000000
Total energy: -541.428324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.428324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.557342 (E_RNA)
where:
Base-Base interactions energy: -376.171
where: short stacking energy: -149.457
Base-Backbone interact. energy: -0.262
local terms energy: -166.124673
where:
bonds (distance) C4'-P energy: -27.294
bonds (distance) P-C4' energy: -36.701
flat angles C4'-P-C4' energy: -37.824
flat angles P-C4'-P energy: -21.236
tors. eta vs tors. theta energy: -43.069
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -525.504137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.504137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.530416 (E_RNA)
where:
Base-Base interactions energy: -373.300
where: short stacking energy: -141.999
Base-Backbone interact. energy: 1.938
local terms energy: -155.169335
where:
bonds (distance) C4'-P energy: -28.665
bonds (distance) P-C4' energy: -35.151
flat angles C4'-P-C4' energy: -33.336
flat angles P-C4'-P energy: -16.496
tors. eta vs tors. theta energy: -41.521
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: 5, replica: 10
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -513.323349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.323349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.102326 (E_RNA)
where:
Base-Base interactions energy: -354.752
where: short stacking energy: -138.682
Base-Backbone interact. energy: 0.976
local terms energy: -160.325675
where:
bonds (distance) C4'-P energy: -31.767
bonds (distance) P-C4' energy: -28.079
flat angles C4'-P-C4' energy: -34.539
flat angles P-C4'-P energy: -22.586
tors. eta vs tors. theta energy: -43.355
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -489.213410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.213410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.872938 (E_RNA)
where:
Base-Base interactions energy: -335.409
where: short stacking energy: -143.300
Base-Backbone interact. energy: -0.248
local terms energy: -154.216234
where:
bonds (distance) C4'-P energy: -34.401
bonds (distance) P-C4' energy: -36.807
flat angles C4'-P-C4' energy: -32.938
flat angles P-C4'-P energy: -17.896
tors. eta vs tors. theta energy: -32.175
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: 6
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -492.508122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.508122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.501127 (E_RNA)
where:
Base-Base interactions energy: -334.710
where: short stacking energy: -141.555
Base-Backbone interact. energy: -0.175
local terms energy: -158.616587
where:
bonds (distance) C4'-P energy: -27.713
bonds (distance) P-C4' energy: -34.919
flat angles C4'-P-C4' energy: -37.388
flat angles P-C4'-P energy: -17.944
tors. eta vs tors. theta energy: -40.653
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -462.543409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.543409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.266378 (E_RNA)
where:
Base-Base interactions energy: -316.765
where: short stacking energy: -124.463
Base-Backbone interact. energy: -0.226
local terms energy: -146.275951
where:
bonds (distance) C4'-P energy: -28.093
bonds (distance) P-C4' energy: -29.185
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -19.045
tors. eta vs tors. theta energy: -37.677
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -443.549062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.549062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.233623 (E_RNA)
where:
Base-Base interactions energy: -305.941
where: short stacking energy: -120.011
Base-Backbone interact. energy: 2.697
local terms energy: -140.989689
where:
bonds (distance) C4'-P energy: -25.148
bonds (distance) P-C4' energy: -27.143
flat angles C4'-P-C4' energy: -30.175
flat angles P-C4'-P energy: -25.918
tors. eta vs tors. theta energy: -32.605
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -447.437384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.437384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.625563 (E_RNA)
where:
Base-Base interactions energy: -308.175
where: short stacking energy: -119.307
Base-Backbone interact. energy: 2.353
local terms energy: -142.803563
where:
bonds (distance) C4'-P energy: -26.491
bonds (distance) P-C4' energy: -21.629
flat angles C4'-P-C4' energy: -32.537
flat angles P-C4'-P energy: -25.185
tors. eta vs tors. theta energy: -36.961
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: 7
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -551.623705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.623705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.744797 (E_RNA)
where:
Base-Base interactions energy: -378.275
where: short stacking energy: -161.266
Base-Backbone interact. energy: -0.912
local terms energy: -172.557773
where:
bonds (distance) C4'-P energy: -30.871
bonds (distance) P-C4' energy: -34.192
flat angles C4'-P-C4' energy: -36.048
flat angles P-C4'-P energy: -21.029
tors. eta vs tors. theta energy: -50.419
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -548.692409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.692409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.054970 (E_RNA)
where:
Base-Base interactions energy: -361.667
where: short stacking energy: -153.101
Base-Backbone interact. energy: -1.883
local terms energy: -185.505900
where:
bonds (distance) C4'-P energy: -32.054
bonds (distance) P-C4' energy: -35.256
flat angles C4'-P-C4' energy: -38.924
flat angles P-C4'-P energy: -28.850
tors. eta vs tors. theta energy: -50.422
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -542.740191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.740191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.957153 (E_RNA)
where:
Base-Base interactions energy: -382.211
where: short stacking energy: -163.420
Base-Backbone interact. energy: -0.368
local terms energy: -160.377768
where:
bonds (distance) C4'-P energy: -27.369
bonds (distance) P-C4' energy: -34.134
flat angles C4'-P-C4' energy: -37.664
flat angles P-C4'-P energy: -15.566
tors. eta vs tors. theta energy: -45.645
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -523.998910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.998910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.498725 (E_RNA)
where:
Base-Base interactions energy: -376.702
where: short stacking energy: -139.217
Base-Backbone interact. energy: -0.576
local terms energy: -147.220809
where:
bonds (distance) C4'-P energy: -25.930
bonds (distance) P-C4' energy: -27.734
flat angles C4'-P-C4' energy: -31.339
flat angles P-C4'-P energy: -22.845
tors. eta vs tors. theta energy: -39.373
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: 10
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -509.995832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.995832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.131286 (E_RNA)
where:
Base-Base interactions energy: -353.057
where: short stacking energy: -153.338
Base-Backbone interact. energy: -0.582
local terms energy: -157.491918
where:
bonds (distance) C4'-P energy: -25.532
bonds (distance) P-C4' energy: -27.821
flat angles C4'-P-C4' energy: -39.341
flat angles P-C4'-P energy: -20.196
tors. eta vs tors. theta energy: -44.603
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: 6, replica: 6
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -500.343863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.343863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.703979 (E_RNA)
where:
Base-Base interactions energy: -344.034
where: short stacking energy: -144.486
Base-Backbone interact. energy: -0.507
local terms energy: -156.163152
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -24.006
flat angles C4'-P-C4' energy: -38.598
flat angles P-C4'-P energy: -24.086
tors. eta vs tors. theta energy: -42.434
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -460.918156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.918156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.701204 (E_RNA)
where:
Base-Base interactions energy: -313.841
where: short stacking energy: -128.625
Base-Backbone interact. energy: -0.372
local terms energy: -147.488156
where:
bonds (distance) C4'-P energy: -28.979
bonds (distance) P-C4' energy: -23.759
flat angles C4'-P-C4' energy: -33.974
flat angles P-C4'-P energy: -21.591
tors. eta vs tors. theta energy: -39.185
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -447.776520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.776520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.185153 (E_RNA)
where:
Base-Base interactions energy: -311.998
where: short stacking energy: -124.944
Base-Backbone interact. energy: -0.254
local terms energy: -135.933227
where:
bonds (distance) C4'-P energy: -27.984
bonds (distance) P-C4' energy: -22.949
flat angles C4'-P-C4' energy: -33.675
flat angles P-C4'-P energy: -20.471
tors. eta vs tors. theta energy: -30.855
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: 9, replica: 2
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -461.209174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.209174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.866479 (E_RNA)
where:
Base-Base interactions energy: -323.577
where: short stacking energy: -122.464
Base-Backbone interact. energy: 5.309
local terms energy: -143.598464
where:
bonds (distance) C4'-P energy: -28.599
bonds (distance) P-C4' energy: -22.058
flat angles C4'-P-C4' energy: -29.795
flat angles P-C4'-P energy: -22.507
tors. eta vs tors. theta energy: -40.640
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -440.085863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.085863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.502331 (E_RNA)
where:
Base-Base interactions energy: -312.566
where: short stacking energy: -129.189
Base-Backbone interact. energy: 0.969
local terms energy: -128.904757
where:
bonds (distance) C4'-P energy: -27.727
bonds (distance) P-C4' energy: -21.316
flat angles C4'-P-C4' energy: -25.194
flat angles P-C4'-P energy: -14.488
tors. eta vs tors. theta energy: -40.180
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: 9
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -557.293048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.293048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.050644 (E_RNA)
where:
Base-Base interactions energy: -384.621
where: short stacking energy: -163.081
Base-Backbone interact. energy: -0.259
local terms energy: -173.170274
where:
bonds (distance) C4'-P energy: -31.556
bonds (distance) P-C4' energy: -35.572
flat angles C4'-P-C4' energy: -35.148
flat angles P-C4'-P energy: -24.234
tors. eta vs tors. theta energy: -46.661
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -535.756504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.756504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.650199 (E_RNA)
where:
Base-Base interactions energy: -374.774
where: short stacking energy: -157.951
Base-Backbone interact. energy: -1.484
local terms energy: -160.392168
where:
bonds (distance) C4'-P energy: -31.830
bonds (distance) P-C4' energy: -28.495
flat angles C4'-P-C4' energy: -34.304
flat angles P-C4'-P energy: -17.491
tors. eta vs tors. theta energy: -48.272
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -536.753133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.753133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.786326 (E_RNA)
where:
Base-Base interactions energy: -366.416
where: short stacking energy: -143.490
Base-Backbone interact. energy: -0.292
local terms energy: -171.078121
where:
bonds (distance) C4'-P energy: -25.808
bonds (distance) P-C4' energy: -38.292
flat angles C4'-P-C4' energy: -32.554
flat angles P-C4'-P energy: -29.705
tors. eta vs tors. theta energy: -44.719
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -529.420227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.420227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.748217 (E_RNA)
where:
Base-Base interactions energy: -371.867
where: short stacking energy: -159.787
Base-Backbone interact. energy: -0.479
local terms energy: -158.401757
where:
bonds (distance) C4'-P energy: -27.578
bonds (distance) P-C4' energy: -33.794
flat angles C4'-P-C4' energy: -33.415
flat angles P-C4'-P energy: -16.554
tors. eta vs tors. theta energy: -47.061
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -509.399910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.399910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.539782 (E_RNA)
where:
Base-Base interactions energy: -354.359
where: short stacking energy: -142.432
Base-Backbone interact. energy: -0.002
local terms energy: -156.179104
where:
bonds (distance) C4'-P energy: -29.996
bonds (distance) P-C4' energy: -28.514
flat angles C4'-P-C4' energy: -32.741
flat angles P-C4'-P energy: -21.996
tors. eta vs tors. theta energy: -42.931
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -496.672919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.672919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.118079 (E_RNA)
where:
Base-Base interactions energy: -332.555
where: short stacking energy: -140.580
Base-Backbone interact. energy: -0.732
local terms energy: -163.830767
where:
bonds (distance) C4'-P energy: -24.002
bonds (distance) P-C4' energy: -34.010
flat angles C4'-P-C4' energy: -32.514
flat angles P-C4'-P energy: -24.616
tors. eta vs tors. theta energy: -48.690
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -478.585378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.585378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.209989 (E_RNA)
where:
Base-Base interactions energy: -338.692
where: short stacking energy: -139.671
Base-Backbone interact. energy: -0.421
local terms energy: -140.096326
where:
bonds (distance) C4'-P energy: -30.128
bonds (distance) P-C4' energy: -20.460
flat angles C4'-P-C4' energy: -31.767
flat angles P-C4'-P energy: -19.826
tors. eta vs tors. theta energy: -37.915
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -470.698621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.698621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.303018 (E_RNA)
where:
Base-Base interactions energy: -334.165
where: short stacking energy: -131.673
Base-Backbone interact. energy: -0.873
local terms energy: -136.264776
where:
bonds (distance) C4'-P energy: -24.635
bonds (distance) P-C4' energy: -21.161
flat angles C4'-P-C4' energy: -35.258
flat angles P-C4'-P energy: -17.711
tors. eta vs tors. theta energy: -37.499
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: 9, replica: 3
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -455.986700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.986700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.613379 (E_RNA)
where:
Base-Base interactions energy: -306.173
where: short stacking energy: -118.776
Base-Backbone interact. energy: -0.876
local terms energy: -149.564251
where:
bonds (distance) C4'-P energy: -21.619
bonds (distance) P-C4' energy: -36.777
flat angles C4'-P-C4' energy: -39.744
flat angles P-C4'-P energy: -15.979
tors. eta vs tors. theta energy: -35.445
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: 10, replica: 2
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -444.756990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.756990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.528732 (E_RNA)
where:
Base-Base interactions energy: -316.892
where: short stacking energy: -116.600
Base-Backbone interact. energy: -0.896
local terms energy: -127.741175
where:
bonds (distance) C4'-P energy: -17.995
bonds (distance) P-C4' energy: -21.832
flat angles C4'-P-C4' energy: -34.042
flat angles P-C4'-P energy: -22.971
tors. eta vs tors. theta energy: -30.901
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: 1, replica: 9
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -549.845579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.845579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.120860 (E_RNA)
where:
Base-Base interactions energy: -381.266
where: short stacking energy: -159.603
Base-Backbone interact. energy: -0.274
local terms energy: -168.581494
where:
bonds (distance) C4'-P energy: -30.096
bonds (distance) P-C4' energy: -34.863
flat angles C4'-P-C4' energy: -37.329
flat angles P-C4'-P energy: -20.839
tors. eta vs tors. theta energy: -45.455
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: 7
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -533.039834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.039834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.572564 (E_RNA)
where:
Base-Base interactions energy: -366.942
where: short stacking energy: -157.791
Base-Backbone interact. energy: 1.393
local terms energy: -168.023314
where:
bonds (distance) C4'-P energy: -29.705
bonds (distance) P-C4' energy: -34.348
flat angles C4'-P-C4' energy: -35.908
flat angles P-C4'-P energy: -22.122
tors. eta vs tors. theta energy: -45.941
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -531.975791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.975791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.232955 (E_RNA)
where:
Base-Base interactions energy: -372.052
where: short stacking energy: -153.784
Base-Backbone interact. energy: -0.555
local terms energy: -160.625983
where:
bonds (distance) C4'-P energy: -35.042
bonds (distance) P-C4' energy: -28.168
flat angles C4'-P-C4' energy: -26.285
flat angles P-C4'-P energy: -25.176
tors. eta vs tors. theta energy: -45.955
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -539.630941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.630941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.274327 (E_RNA)
where:
Base-Base interactions energy: -370.236
where: short stacking energy: -150.465
Base-Backbone interact. energy: -0.418
local terms energy: -169.620268
where:
bonds (distance) C4'-P energy: -32.963
bonds (distance) P-C4' energy: -28.252
flat angles C4'-P-C4' energy: -36.716
flat angles P-C4'-P energy: -23.925
tors. eta vs tors. theta energy: -47.765
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -508.025917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.025917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.361195 (E_RNA)
where:
Base-Base interactions energy: -355.972
where: short stacking energy: -142.992
Base-Backbone interact. energy: -0.493
local terms energy: -151.896331
where:
bonds (distance) C4'-P energy: -30.653
bonds (distance) P-C4' energy: -32.180
flat angles C4'-P-C4' energy: -27.762
flat angles P-C4'-P energy: -20.092
tors. eta vs tors. theta energy: -41.210
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: 4
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -481.733178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.733178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.481561 (E_RNA)
where:
Base-Base interactions energy: -337.764
where: short stacking energy: -135.007
Base-Backbone interact. energy: -1.238
local terms energy: -143.478814
where:
bonds (distance) C4'-P energy: -28.482
bonds (distance) P-C4' energy: -27.459
flat angles C4'-P-C4' energy: -24.674
flat angles P-C4'-P energy: -19.941
tors. eta vs tors. theta energy: -42.922
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: 7, replica: 6
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -475.128438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.128438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.409243 (E_RNA)
where:
Base-Base interactions energy: -321.134
where: short stacking energy: -124.713
Base-Backbone interact. energy: 0.186
local terms energy: -154.461908
where:
bonds (distance) C4'-P energy: -31.081
bonds (distance) P-C4' energy: -39.056
flat angles C4'-P-C4' energy: -25.241
flat angles P-C4'-P energy: -19.291
tors. eta vs tors. theta energy: -39.792
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -465.417132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.417132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.808681 (E_RNA)
where:
Base-Base interactions energy: -331.411
where: short stacking energy: -133.485
Base-Backbone interact. energy: -0.412
local terms energy: -133.984963
where:
bonds (distance) C4'-P energy: -27.466
bonds (distance) P-C4' energy: -21.306
flat angles C4'-P-C4' energy: -27.613
flat angles P-C4'-P energy: -17.500
tors. eta vs tors. theta energy: -40.100
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -471.395371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.395371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.063709 (E_RNA)
where:
Base-Base interactions energy: -336.871
where: short stacking energy: -132.853
Base-Backbone interact. energy: -0.502
local terms energy: -134.690189
where:
bonds (distance) C4'-P energy: -23.199
bonds (distance) P-C4' energy: -22.391
flat angles C4'-P-C4' energy: -31.661
flat angles P-C4'-P energy: -19.092
tors. eta vs tors. theta energy: -38.348
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -448.949984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.949984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.334528 (E_RNA)
where:
Base-Base interactions energy: -307.150
where: short stacking energy: -115.614
Base-Backbone interact. energy: 1.618
local terms energy: -143.802932
where:
bonds (distance) C4'-P energy: -28.586
bonds (distance) P-C4' energy: -26.409
flat angles C4'-P-C4' energy: -27.702
flat angles P-C4'-P energy: -24.882
tors. eta vs tors. theta energy: -36.223
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -539.284833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.284833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.251237 (E_RNA)
where:
Base-Base interactions energy: -372.895
where: short stacking energy: -171.799
Base-Backbone interact. energy: -0.563
local terms energy: -166.794132
where:
bonds (distance) C4'-P energy: -31.635
bonds (distance) P-C4' energy: -32.371
flat angles C4'-P-C4' energy: -31.054
flat angles P-C4'-P energy: -22.330
tors. eta vs tors. theta energy: -49.404
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -547.586763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.586763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.142290 (E_RNA)
where:
Base-Base interactions energy: -375.304
where: short stacking energy: -151.538
Base-Backbone interact. energy: -0.580
local terms energy: -172.258639
where:
bonds (distance) C4'-P energy: -33.285
bonds (distance) P-C4' energy: -30.703
flat angles C4'-P-C4' energy: -35.534
flat angles P-C4'-P energy: -27.246
tors. eta vs tors. theta energy: -45.491
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: 10
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -541.987938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.987938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.014936 (E_RNA)
where:
Base-Base interactions energy: -378.666
where: short stacking energy: -156.883
Base-Backbone interact. energy: -0.464
local terms energy: -163.884751
where:
bonds (distance) C4'-P energy: -30.444
bonds (distance) P-C4' energy: -29.097
flat angles C4'-P-C4' energy: -36.052
flat angles P-C4'-P energy: -19.361
tors. eta vs tors. theta energy: -48.931
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: 4, replica: 8
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -523.032405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.032405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.563820 (E_RNA)
where:
Base-Base interactions energy: -372.837
where: short stacking energy: -151.048
Base-Backbone interact. energy: -0.712
local terms energy: -150.015125
where:
bonds (distance) C4'-P energy: -26.200
bonds (distance) P-C4' energy: -34.240
flat angles C4'-P-C4' energy: -30.968
flat angles P-C4'-P energy: -17.007
tors. eta vs tors. theta energy: -41.599
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: 5
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -489.531044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.531044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.043408 (E_RNA)
where:
Base-Base interactions energy: -338.583
where: short stacking energy: -124.295
Base-Backbone interact. energy: 0.312
local terms energy: -151.772201
where:
bonds (distance) C4'-P energy: -29.036
bonds (distance) P-C4' energy: -30.028
flat angles C4'-P-C4' energy: -32.315
flat angles P-C4'-P energy: -20.908
tors. eta vs tors. theta energy: -39.484
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -486.909115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.909115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.269044 (E_RNA)
where:
Base-Base interactions energy: -331.515
where: short stacking energy: -140.609
Base-Backbone interact. energy: 0.121
local terms energy: -155.874992
where:
bonds (distance) C4'-P energy: -29.306
bonds (distance) P-C4' energy: -30.342
flat angles C4'-P-C4' energy: -33.597
flat angles P-C4'-P energy: -18.157
tors. eta vs tors. theta energy: -44.473
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -480.541087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.541087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.537955 (E_RNA)
where:
Base-Base interactions energy: -327.947
where: short stacking energy: -142.745
Base-Backbone interact. energy: 0.361
local terms energy: -153.951774
where:
bonds (distance) C4'-P energy: -22.535
bonds (distance) P-C4' energy: -34.681
flat angles C4'-P-C4' energy: -35.582
flat angles P-C4'-P energy: -20.259
tors. eta vs tors. theta energy: -40.895
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: 8, replica: 3
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -454.643299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.643299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.609373 (E_RNA)
where:
Base-Base interactions energy: -304.349
where: short stacking energy: -124.999
Base-Backbone interact. energy: -0.665
local terms energy: -150.594845
where:
bonds (distance) C4'-P energy: -24.078
bonds (distance) P-C4' energy: -31.776
flat angles C4'-P-C4' energy: -35.011
flat angles P-C4'-P energy: -19.558
tors. eta vs tors. theta energy: -40.172
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -436.736165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.736165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.785300 (E_RNA)
where:
Base-Base interactions energy: -297.766
where: short stacking energy: -117.830
Base-Backbone interact. energy: -1.372
local terms energy: -142.646898
where:
bonds (distance) C4'-P energy: -31.922
bonds (distance) P-C4' energy: -29.132
flat angles C4'-P-C4' energy: -31.444
flat angles P-C4'-P energy: -19.923
tors. eta vs tors. theta energy: -30.226
Dist. restrs. and SS energy: 5.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -462.568487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.568487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.498090 (E_RNA)
where:
Base-Base interactions energy: -318.725
where: short stacking energy: -138.253
Base-Backbone interact. energy: -0.455
local terms energy: -144.318185
where:
bonds (distance) C4'-P energy: -26.308
bonds (distance) P-C4' energy: -25.814
flat angles C4'-P-C4' energy: -30.616
flat angles P-C4'-P energy: -17.143
tors. eta vs tors. theta energy: -44.437
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: 7
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -565.668540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.668540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.112306 (E_RNA)
where:
Base-Base interactions energy: -396.181
where: short stacking energy: -162.794
Base-Backbone interact. energy: -0.146
local terms energy: -169.785676
where:
bonds (distance) C4'-P energy: -31.310
bonds (distance) P-C4' energy: -38.039
flat angles C4'-P-C4' energy: -38.985
flat angles P-C4'-P energy: -15.202
tors. eta vs tors. theta energy: -46.250
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: 10
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -552.528746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.528746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.797479 (E_RNA)
where:
Base-Base interactions energy: -369.275
where: short stacking energy: -152.030
Base-Backbone interact. energy: -1.863
local terms energy: -181.659408
where:
bonds (distance) C4'-P energy: -34.667
bonds (distance) P-C4' energy: -29.214
flat angles C4'-P-C4' energy: -38.602
flat angles P-C4'-P energy: -29.319
tors. eta vs tors. theta energy: -49.857
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: 9
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -530.885166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.885166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.477291 (E_RNA)
where:
Base-Base interactions energy: -365.019
where: short stacking energy: -149.642
Base-Backbone interact. energy: -1.047
local terms energy: -165.411762
where:
bonds (distance) C4'-P energy: -32.154
bonds (distance) P-C4' energy: -20.906
flat angles C4'-P-C4' energy: -36.564
flat angles P-C4'-P energy: -28.305
tors. eta vs tors. theta energy: -47.481
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: 4, replica: 8
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -530.807908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.807908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.943586 (E_RNA)
where:
Base-Base interactions energy: -362.234
where: short stacking energy: -146.054
Base-Backbone interact. energy: 0.620
local terms energy: -169.329342
where:
bonds (distance) C4'-P energy: -31.759
bonds (distance) P-C4' energy: -29.697
flat angles C4'-P-C4' energy: -34.387
flat angles P-C4'-P energy: -28.120
tors. eta vs tors. theta energy: -45.366
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -497.607147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.607147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.237096 (E_RNA)
where:
Base-Base interactions energy: -336.293
where: short stacking energy: -137.088
Base-Backbone interact. energy: -0.957
local terms energy: -160.987498
where:
bonds (distance) C4'-P energy: -32.762
bonds (distance) P-C4' energy: -35.645
flat angles C4'-P-C4' energy: -34.374
flat angles P-C4'-P energy: -16.614
tors. eta vs tors. theta energy: -41.592
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -480.287956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.287956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.253086 (E_RNA)
where:
Base-Base interactions energy: -329.326
where: short stacking energy: -130.335
Base-Backbone interact. energy: -0.111
local terms energy: -151.816750
where:
bonds (distance) C4'-P energy: -28.480
bonds (distance) P-C4' energy: -31.359
flat angles C4'-P-C4' energy: -35.972
flat angles P-C4'-P energy: -22.064
tors. eta vs tors. theta energy: -33.941
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: 4
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -488.733724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.733724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.569856 (E_RNA)
where:
Base-Base interactions energy: -331.775
where: short stacking energy: -135.936
Base-Backbone interact. energy: -0.496
local terms energy: -157.298752
where:
bonds (distance) C4'-P energy: -30.128
bonds (distance) P-C4' energy: -28.939
flat angles C4'-P-C4' energy: -30.775
flat angles P-C4'-P energy: -22.113
tors. eta vs tors. theta energy: -45.343
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: 8, replica: 2
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -458.921420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.921420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.871191 (E_RNA)
where:
Base-Base interactions energy: -312.786
where: short stacking energy: -115.982
Base-Backbone interact. energy: -0.211
local terms energy: -146.874623
where:
bonds (distance) C4'-P energy: -30.141
bonds (distance) P-C4' energy: -33.467
flat angles C4'-P-C4' energy: -24.972
flat angles P-C4'-P energy: -25.604
tors. eta vs tors. theta energy: -32.691
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: 9, replica: 3
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -464.938258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.938258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.098632 (E_RNA)
where:
Base-Base interactions energy: -318.640
where: short stacking energy: -117.371
Base-Backbone interact. energy: 0.532
local terms energy: -146.990995
where:
bonds (distance) C4'-P energy: -27.184
bonds (distance) P-C4' energy: -27.791
flat angles C4'-P-C4' energy: -32.687
flat angles P-C4'-P energy: -18.435
tors. eta vs tors. theta energy: -40.894
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -421.553389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.553389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.952576 (E_RNA)
where:
Base-Base interactions energy: -301.786
where: short stacking energy: -112.375
Base-Backbone interact. energy: 1.228
local terms energy: -121.394511
where:
bonds (distance) C4'-P energy: -17.261
bonds (distance) P-C4' energy: -29.356
flat angles C4'-P-C4' energy: -33.650
flat angles P-C4'-P energy: -11.352
tors. eta vs tors. theta energy: -29.776
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: 10
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -561.750994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.750994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.091373 (E_RNA)
where:
Base-Base interactions energy: -380.227
where: short stacking energy: -159.763
Base-Backbone interact. energy: -0.372
local terms energy: -181.491790
where:
bonds (distance) C4'-P energy: -35.005
bonds (distance) P-C4' energy: -36.131
flat angles C4'-P-C4' energy: -37.909
flat angles P-C4'-P energy: -21.145
tors. eta vs tors. theta energy: -51.300
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -542.809254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.809254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.978487 (E_RNA)
where:
Base-Base interactions energy: -381.386
where: short stacking energy: -160.580
Base-Backbone interact. energy: -0.495
local terms energy: -161.097855
where:
bonds (distance) C4'-P energy: -28.558
bonds (distance) P-C4' energy: -34.522
flat angles C4'-P-C4' energy: -35.673
flat angles P-C4'-P energy: -20.519
tors. eta vs tors. theta energy: -41.825
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -559.106925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.106925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.553131 (E_RNA)
where:
Base-Base interactions energy: -398.529
where: short stacking energy: -148.866
Base-Backbone interact. energy: -0.311
local terms energy: -160.713128
where:
bonds (distance) C4'-P energy: -30.882
bonds (distance) P-C4' energy: -27.126
flat angles C4'-P-C4' energy: -34.605
flat angles P-C4'-P energy: -25.436
tors. eta vs tors. theta energy: -42.664
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: 4, replica: 9
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -511.242527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.242527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.814175 (E_RNA)
where:
Base-Base interactions energy: -357.972
where: short stacking energy: -150.368
Base-Backbone interact. energy: 0.634
local terms energy: -154.476167
where:
bonds (distance) C4'-P energy: -29.697
bonds (distance) P-C4' energy: -28.998
flat angles C4'-P-C4' energy: -31.844
flat angles P-C4'-P energy: -23.433
tors. eta vs tors. theta energy: -40.505
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -513.357303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.357303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.869077 (E_RNA)
where:
Base-Base interactions energy: -349.144
where: short stacking energy: -142.209
Base-Backbone interact. energy: -0.065
local terms energy: -164.660123
where:
bonds (distance) C4'-P energy: -30.503
bonds (distance) P-C4' energy: -29.483
flat angles C4'-P-C4' energy: -34.089
flat angles P-C4'-P energy: -23.356
tors. eta vs tors. theta energy: -47.229
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -495.644601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.644601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.293064 (E_RNA)
where:
Base-Base interactions energy: -340.518
where: short stacking energy: -126.628
Base-Backbone interact. energy: -0.544
local terms energy: -155.230897
where:
bonds (distance) C4'-P energy: -27.243
bonds (distance) P-C4' energy: -33.105
flat angles C4'-P-C4' energy: -32.673
flat angles P-C4'-P energy: -23.918
tors. eta vs tors. theta energy: -38.292
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: 4
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -482.527074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.527074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.282924 (E_RNA)
where:
Base-Base interactions energy: -329.633
where: short stacking energy: -125.708
Base-Backbone interact. energy: -0.742
local terms energy: -152.907503
where:
bonds (distance) C4'-P energy: -31.609
bonds (distance) P-C4' energy: -34.662
flat angles C4'-P-C4' energy: -26.334
flat angles P-C4'-P energy: -16.518
tors. eta vs tors. theta energy: -43.786
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: 2
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -459.071166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.071166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.426473 (E_RNA)
where:
Base-Base interactions energy: -324.384
where: short stacking energy: -130.377
Base-Backbone interact. energy: -0.315
local terms energy: -134.727335
where:
bonds (distance) C4'-P energy: -14.360
bonds (distance) P-C4' energy: -33.067
flat angles C4'-P-C4' energy: -28.176
flat angles P-C4'-P energy: -22.251
tors. eta vs tors. theta energy: -36.873
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: 3
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -468.530537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.530537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.098326 (E_RNA)
where:
Base-Base interactions energy: -327.679
where: short stacking energy: -124.712
Base-Backbone interact. energy: -0.135
local terms energy: -142.284762
where:
bonds (distance) C4'-P energy: -19.531
bonds (distance) P-C4' energy: -30.560
flat angles C4'-P-C4' energy: -32.895
flat angles P-C4'-P energy: -20.518
tors. eta vs tors. theta energy: -38.780
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -409.858551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.858551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.342975 (E_RNA)
where:
Base-Base interactions energy: -284.583
where: short stacking energy: -110.133
Base-Backbone interact. energy: -0.234
local terms energy: -125.526715
where:
bonds (distance) C4'-P energy: -24.008
bonds (distance) P-C4' energy: -30.469
flat angles C4'-P-C4' energy: -20.089
flat angles P-C4'-P energy: -19.221
tors. eta vs tors. theta energy: -31.740
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -557.702528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.702528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.476014 (E_RNA)
where:
Base-Base interactions energy: -381.215
where: short stacking energy: -157.019
Base-Backbone interact. energy: -0.302
local terms energy: -176.958899
where:
bonds (distance) C4'-P energy: -33.068
bonds (distance) P-C4' energy: -37.414
flat angles C4'-P-C4' energy: -38.705
flat angles P-C4'-P energy: -19.833
tors. eta vs tors. theta energy: -47.938
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -538.683052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.683052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.413903 (E_RNA)
where:
Base-Base interactions energy: -378.583
where: short stacking energy: -148.002
Base-Backbone interact. energy: 0.013
local terms energy: -160.844072
where:
bonds (distance) C4'-P energy: -28.537
bonds (distance) P-C4' energy: -28.656
flat angles C4'-P-C4' energy: -34.167
flat angles P-C4'-P energy: -27.023
tors. eta vs tors. theta energy: -42.462
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: 8
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -537.450455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.450455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.087569 (E_RNA)
where:
Base-Base interactions energy: -387.879
where: short stacking energy: -145.653
Base-Backbone interact. energy: -1.499
local terms energy: -148.709136
where:
bonds (distance) C4'-P energy: -22.386
bonds (distance) P-C4' energy: -31.282
flat angles C4'-P-C4' energy: -29.959
flat angles P-C4'-P energy: -21.789
tors. eta vs tors. theta energy: -43.293
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -520.684693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.684693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.895583 (E_RNA)
where:
Base-Base interactions energy: -362.127
where: short stacking energy: -136.523
Base-Backbone interact. energy: -0.209
local terms energy: -158.559422
where:
bonds (distance) C4'-P energy: -33.519
bonds (distance) P-C4' energy: -26.601
flat angles C4'-P-C4' energy: -34.704
flat angles P-C4'-P energy: -23.543
tors. eta vs tors. theta energy: -40.193
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: 6
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -504.789448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.789448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.235068 (E_RNA)
where:
Base-Base interactions energy: -343.707
where: short stacking energy: -136.740
Base-Backbone interact. energy: -0.267
local terms energy: -161.261523
where:
bonds (distance) C4'-P energy: -28.397
bonds (distance) P-C4' energy: -34.628
flat angles C4'-P-C4' energy: -35.826
flat angles P-C4'-P energy: -22.073
tors. eta vs tors. theta energy: -40.337
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -485.230877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.230877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.703470 (E_RNA)
where:
Base-Base interactions energy: -346.721
where: short stacking energy: -131.732
Base-Backbone interact. energy: -0.375
local terms energy: -138.607213
where:
bonds (distance) C4'-P energy: -25.138
bonds (distance) P-C4' energy: -27.436
flat angles C4'-P-C4' energy: -29.402
flat angles P-C4'-P energy: -24.272
tors. eta vs tors. theta energy: -32.359
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -489.736514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.736514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.239418 (E_RNA)
where:
Base-Base interactions energy: -330.763
where: short stacking energy: -130.218
Base-Backbone interact. energy: -0.367
local terms energy: -159.108944
where:
bonds (distance) C4'-P energy: -27.903
bonds (distance) P-C4' energy: -28.366
flat angles C4'-P-C4' energy: -34.014
flat angles P-C4'-P energy: -21.418
tors. eta vs tors. theta energy: -47.408
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -476.433803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.433803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.380124 (E_RNA)
where:
Base-Base interactions energy: -328.915
where: short stacking energy: -134.867
Base-Backbone interact. energy: -0.053
local terms energy: -148.412116
where:
bonds (distance) C4'-P energy: -22.369
bonds (distance) P-C4' energy: -31.004
flat angles C4'-P-C4' energy: -29.795
flat angles P-C4'-P energy: -26.837
tors. eta vs tors. theta energy: -38.407
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: 2
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -453.332665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.332665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.517160 (E_RNA)
where:
Base-Base interactions energy: -314.060
where: short stacking energy: -128.367
Base-Backbone interact. energy: -0.614
local terms energy: -139.843114
where:
bonds (distance) C4'-P energy: -26.351
bonds (distance) P-C4' energy: -31.482
flat angles C4'-P-C4' energy: -30.198
flat angles P-C4'-P energy: -12.331
tors. eta vs tors. theta energy: -39.481
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -385.412253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.412253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.302705 (E_RNA)
where:
Base-Base interactions energy: -268.539
where: short stacking energy: -108.096
Base-Backbone interact. energy: -0.178
local terms energy: -121.585571
where:
bonds (distance) C4'-P energy: -20.018
bonds (distance) P-C4' energy: -29.794
flat angles C4'-P-C4' energy: -28.333
flat angles P-C4'-P energy: -17.721
tors. eta vs tors. theta energy: -25.719
Dist. restrs. and SS energy: 4.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -556.961499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.961499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.469734 (E_RNA)
where:
Base-Base interactions energy: -383.275
where: short stacking energy: -155.614
Base-Backbone interact. energy: -0.805
local terms energy: -173.389702
where:
bonds (distance) C4'-P energy: -33.023
bonds (distance) P-C4' energy: -32.336
flat angles C4'-P-C4' energy: -35.474
flat angles P-C4'-P energy: -25.279
tors. eta vs tors. theta energy: -47.277
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: 7
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -558.157929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.157929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.801800 (E_RNA)
where:
Base-Base interactions energy: -393.859
where: short stacking energy: -157.210
Base-Backbone interact. energy: -0.626
local terms energy: -164.316201
where:
bonds (distance) C4'-P energy: -33.232
bonds (distance) P-C4' energy: -33.800
flat angles C4'-P-C4' energy: -33.591
flat angles P-C4'-P energy: -19.417
tors. eta vs tors. theta energy: -44.276
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -538.544974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.544974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.939391 (E_RNA)
where:
Base-Base interactions energy: -371.230
where: short stacking energy: -152.390
Base-Backbone interact. energy: -0.284
local terms energy: -167.425307
where:
bonds (distance) C4'-P energy: -31.930
bonds (distance) P-C4' energy: -32.261
flat angles C4'-P-C4' energy: -37.304
flat angles P-C4'-P energy: -23.712
tors. eta vs tors. theta energy: -42.218
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: 284
Temperature: 1.050000
Total energy: -500.607307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.607307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.096323 (E_RNA)
where:
Base-Base interactions energy: -344.591
where: short stacking energy: -140.160
Base-Backbone interact. energy: 0.704
local terms energy: -157.209221
where:
bonds (distance) C4'-P energy: -30.306
bonds (distance) P-C4' energy: -28.867
flat angles C4'-P-C4' energy: -32.923
flat angles P-C4'-P energy: -23.994
tors. eta vs tors. theta energy: -41.118
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -494.732909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.732909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.889797 (E_RNA)
where:
Base-Base interactions energy: -350.414
where: short stacking energy: -125.546
Base-Backbone interact. energy: 3.040
local terms energy: -147.515773
where:
bonds (distance) C4'-P energy: -25.279
bonds (distance) P-C4' energy: -31.813
flat angles C4'-P-C4' energy: -38.370
flat angles P-C4'-P energy: -19.725
tors. eta vs tors. theta energy: -32.329
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: 6, replica: 6
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -493.719910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.719910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.266718 (E_RNA)
where:
Base-Base interactions energy: -337.408
where: short stacking energy: -140.749
Base-Backbone interact. energy: -1.128
local terms energy: -155.731164
where:
bonds (distance) C4'-P energy: -24.230
bonds (distance) P-C4' energy: -28.960
flat angles C4'-P-C4' energy: -38.700
flat angles P-C4'-P energy: -22.352
tors. eta vs tors. theta energy: -41.489
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: 4
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -473.146156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.146156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.793276 (E_RNA)
where:
Base-Base interactions energy: -321.715
where: short stacking energy: -136.914
Base-Backbone interact. energy: -0.597
local terms energy: -151.480763
where:
bonds (distance) C4'-P energy: -20.477
bonds (distance) P-C4' energy: -32.445
flat angles C4'-P-C4' energy: -35.925
flat angles P-C4'-P energy: -16.483
tors. eta vs tors. theta energy: -46.151
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: 3
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -501.276677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.276677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.800967 (E_RNA)
where:
Base-Base interactions energy: -345.784
where: short stacking energy: -135.771
Base-Backbone interact. energy: -1.179
local terms energy: -154.838481
where:
bonds (distance) C4'-P energy: -29.900
bonds (distance) P-C4' energy: -34.588
flat angles C4'-P-C4' energy: -34.419
flat angles P-C4'-P energy: -18.455
tors. eta vs tors. theta energy: -37.476
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -439.508215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.508215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.100497 (E_RNA)
where:
Base-Base interactions energy: -308.408
where: short stacking energy: -116.729
Base-Backbone interact. energy: -0.213
local terms energy: -131.479250
where:
bonds (distance) C4'-P energy: -17.571
bonds (distance) P-C4' energy: -31.509
flat angles C4'-P-C4' energy: -23.454
flat angles P-C4'-P energy: -18.666
tors. eta vs tors. theta energy: -40.279
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: 1
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -384.557451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.557451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.355660 (E_RNA)
where:
Base-Base interactions energy: -256.368
where: short stacking energy: -104.340
Base-Backbone interact. energy: 0.921
local terms energy: -130.908657
where:
bonds (distance) C4'-P energy: -32.330
bonds (distance) P-C4' energy: -25.543
flat angles C4'-P-C4' energy: -25.656
flat angles P-C4'-P energy: -12.970
tors. eta vs tors. theta energy: -34.410
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -562.124766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.124766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.225540 (E_RNA)
where:
Base-Base interactions energy: -394.253
where: short stacking energy: -159.803
Base-Backbone interact. energy: -0.943
local terms energy: -167.029671
where:
bonds (distance) C4'-P energy: -30.222
bonds (distance) P-C4' energy: -31.280
flat angles C4'-P-C4' energy: -36.130
flat angles P-C4'-P energy: -22.974
tors. eta vs tors. theta energy: -46.423
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: 2, replica: 8
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -534.035973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.035973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.490341 (E_RNA)
where:
Base-Base interactions energy: -380.431
where: short stacking energy: -151.171
Base-Backbone interact. energy: 0.785
local terms energy: -154.844477
where:
bonds (distance) C4'-P energy: -31.583
bonds (distance) P-C4' energy: -28.903
flat angles C4'-P-C4' energy: -36.458
flat angles P-C4'-P energy: -18.820
tors. eta vs tors. theta energy: -39.081
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: 3, replica: 7
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -539.585524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.585524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.174754 (E_RNA)
where:
Base-Base interactions energy: -364.767
where: short stacking energy: -158.718
Base-Backbone interact. energy: -0.492
local terms energy: -174.916186
where:
bonds (distance) C4'-P energy: -34.207
bonds (distance) P-C4' energy: -29.893
flat angles C4'-P-C4' energy: -33.438
flat angles P-C4'-P energy: -31.511
tors. eta vs tors. theta energy: -45.867
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -520.427510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.427510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.812861 (E_RNA)
where:
Base-Base interactions energy: -357.325
where: short stacking energy: -146.076
Base-Backbone interact. energy: -0.642
local terms energy: -162.845858
where:
bonds (distance) C4'-P energy: -34.852
bonds (distance) P-C4' energy: -28.033
flat angles C4'-P-C4' energy: -36.065
flat angles P-C4'-P energy: -22.522
tors. eta vs tors. theta energy: -41.374
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -508.231681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.231681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.108965 (E_RNA)
where:
Base-Base interactions energy: -349.079
where: short stacking energy: -148.079
Base-Backbone interact. energy: -0.636
local terms energy: -159.394417
where:
bonds (distance) C4'-P energy: -32.114
bonds (distance) P-C4' energy: -30.879
flat angles C4'-P-C4' energy: -34.294
flat angles P-C4'-P energy: -17.026
tors. eta vs tors. theta energy: -45.081
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -490.006015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.006015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.091743 (E_RNA)
where:
Base-Base interactions energy: -329.846
where: short stacking energy: -120.469
Base-Backbone interact. energy: -1.535
local terms energy: -158.710920
where:
bonds (distance) C4'-P energy: -31.261
bonds (distance) P-C4' energy: -34.990
flat angles C4'-P-C4' energy: -32.736
flat angles P-C4'-P energy: -28.630
tors. eta vs tors. theta energy: -31.093
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -463.469494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.469494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.439158 (E_RNA)
where:
Base-Base interactions energy: -313.624
where: short stacking energy: -123.944
Base-Backbone interact. energy: -0.385
local terms energy: -150.430594
where:
bonds (distance) C4'-P energy: -24.523
bonds (distance) P-C4' energy: -33.852
flat angles C4'-P-C4' energy: -31.078
flat angles P-C4'-P energy: -25.358
tors. eta vs tors. theta energy: -35.618
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -470.438399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.438399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.997569 (E_RNA)
where:
Base-Base interactions energy: -335.590
where: short stacking energy: -141.513
Base-Backbone interact. energy: -1.944
local terms energy: -134.463790
where:
bonds (distance) C4'-P energy: -23.292
bonds (distance) P-C4' energy: -35.062
flat angles C4'-P-C4' energy: -24.285
flat angles P-C4'-P energy: -15.562
tors. eta vs tors. theta energy: -36.264
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: 9, replica: 2
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -446.347833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.347833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.873400 (E_RNA)
where:
Base-Base interactions energy: -316.468
where: short stacking energy: -125.675
Base-Backbone interact. energy: -0.094
local terms energy: -130.311147
where:
bonds (distance) C4'-P energy: -20.978
bonds (distance) P-C4' energy: -32.297
flat angles C4'-P-C4' energy: -26.696
flat angles P-C4'-P energy: -14.184
tors. eta vs tors. theta energy: -36.157
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -396.678638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.678638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.626680 (E_RNA)
where:
Base-Base interactions energy: -273.790
where: short stacking energy: -104.323
Base-Backbone interact. energy: -0.594
local terms energy: -123.242656
where:
bonds (distance) C4'-P energy: -19.942
bonds (distance) P-C4' energy: -30.362
flat angles C4'-P-C4' energy: -28.362
flat angles P-C4'-P energy: -19.019
tors. eta vs tors. theta energy: -25.557
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: 1, replica: 8
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -550.712372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.712372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.220569 (E_RNA)
where:
Base-Base interactions energy: -380.131
where: short stacking energy: -157.439
Base-Backbone interact. energy: -0.666
local terms energy: -170.423719
where:
bonds (distance) C4'-P energy: -30.045
bonds (distance) P-C4' energy: -29.873
flat angles C4'-P-C4' energy: -38.009
flat angles P-C4'-P energy: -24.293
tors. eta vs tors. theta energy: -48.203
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: 10
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -533.702025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.702025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.179551 (E_RNA)
where:
Base-Base interactions energy: -353.867
where: short stacking energy: -147.186
Base-Backbone interact. energy: -1.046
local terms energy: -179.265782
where:
bonds (distance) C4'-P energy: -36.238
bonds (distance) P-C4' energy: -35.910
flat angles C4'-P-C4' energy: -38.239
flat angles P-C4'-P energy: -28.453
tors. eta vs tors. theta energy: -40.426
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: 7
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -534.757889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.757889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.297051 (E_RNA)
where:
Base-Base interactions energy: -372.535
where: short stacking energy: -154.543
Base-Backbone interact. energy: 2.197
local terms energy: -164.959726
where:
bonds (distance) C4'-P energy: -29.888
bonds (distance) P-C4' energy: -29.705
flat angles C4'-P-C4' energy: -37.725
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -45.590
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -519.556416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.556416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.667648 (E_RNA)
where:
Base-Base interactions energy: -358.868
where: short stacking energy: -147.777
Base-Backbone interact. energy: -0.729
local terms energy: -160.070587
where:
bonds (distance) C4'-P energy: -26.970
bonds (distance) P-C4' energy: -31.556
flat angles C4'-P-C4' energy: -35.416
flat angles P-C4'-P energy: -23.933
tors. eta vs tors. theta energy: -42.197
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -509.387367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.387367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.700162 (E_RNA)
where:
Base-Base interactions energy: -354.350
where: short stacking energy: -142.809
Base-Backbone interact. energy: -1.828
local terms energy: -153.521725
where:
bonds (distance) C4'-P energy: -27.155
bonds (distance) P-C4' energy: -30.165
flat angles C4'-P-C4' energy: -33.599
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -42.455
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: 4
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -475.193525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.193525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.637910 (E_RNA)
where:
Base-Base interactions energy: -331.410
where: short stacking energy: -141.401
Base-Backbone interact. energy: -0.076
local terms energy: -144.152787
where:
bonds (distance) C4'-P energy: -25.943
bonds (distance) P-C4' energy: -25.070
flat angles C4'-P-C4' energy: -27.950
flat angles P-C4'-P energy: -25.586
tors. eta vs tors. theta energy: -39.603
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: 7, replica: 3
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -492.393521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.393521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.859548 (E_RNA)
where:
Base-Base interactions energy: -340.730
where: short stacking energy: -137.295
Base-Backbone interact. energy: -0.026
local terms energy: -152.103869
where:
bonds (distance) C4'-P energy: -23.366
bonds (distance) P-C4' energy: -30.911
flat angles C4'-P-C4' energy: -34.485
flat angles P-C4'-P energy: -23.519
tors. eta vs tors. theta energy: -39.823
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: 6
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -466.179442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.179442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.894492 (E_RNA)
where:
Base-Base interactions energy: -313.073
where: short stacking energy: -126.765
Base-Backbone interact. energy: -0.643
local terms energy: -153.178197
where:
bonds (distance) C4'-P energy: -27.513
bonds (distance) P-C4' energy: -29.035
flat angles C4'-P-C4' energy: -34.571
flat angles P-C4'-P energy: -16.720
tors. eta vs tors. theta energy: -45.339
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: 2
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -450.644157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.644157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.395308 (E_RNA)
where:
Base-Base interactions energy: -313.674
where: short stacking energy: -124.656
Base-Backbone interact. energy: -0.369
local terms energy: -137.352354
where:
bonds (distance) C4'-P energy: -23.649
bonds (distance) P-C4' energy: -32.011
flat angles C4'-P-C4' energy: -28.965
flat angles P-C4'-P energy: -12.946
tors. eta vs tors. theta energy: -39.780
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -385.740307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.740307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.222407 (E_RNA)
where:
Base-Base interactions energy: -258.502
where: short stacking energy: -99.888
Base-Backbone interact. energy: -0.195
local terms energy: -127.525250
where:
bonds (distance) C4'-P energy: -30.627
bonds (distance) P-C4' energy: -27.114
flat angles C4'-P-C4' energy: -30.503
flat angles P-C4'-P energy: -10.365
tors. eta vs tors. theta energy: -28.916
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -559.232939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.232939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.735194 (E_RNA)
where:
Base-Base interactions energy: -374.291
where: short stacking energy: -162.768
Base-Backbone interact. energy: -0.650
local terms energy: -184.793479
where:
bonds (distance) C4'-P energy: -37.689
bonds (distance) P-C4' energy: -34.013
flat angles C4'-P-C4' energy: -40.520
flat angles P-C4'-P energy: -23.299
tors. eta vs tors. theta energy: -49.273
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: 7
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -537.487238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.487238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.737535 (E_RNA)
where:
Base-Base interactions energy: -368.259
where: short stacking energy: -149.996
Base-Backbone interact. energy: -1.043
local terms energy: -168.435516
where:
bonds (distance) C4'-P energy: -26.862
bonds (distance) P-C4' energy: -29.717
flat angles C4'-P-C4' energy: -39.231
flat angles P-C4'-P energy: -25.903
tors. eta vs tors. theta energy: -46.722
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: 10
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -535.403604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.403604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.849807 (E_RNA)
where:
Base-Base interactions energy: -369.082
where: short stacking energy: -142.478
Base-Backbone interact. energy: -0.241
local terms energy: -166.526477
where:
bonds (distance) C4'-P energy: -32.660
bonds (distance) P-C4' energy: -32.990
flat angles C4'-P-C4' energy: -34.861
flat angles P-C4'-P energy: -22.239
tors. eta vs tors. theta energy: -43.776
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: 4, replica: 9
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -515.931623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.931623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.244791 (E_RNA)
where:
Base-Base interactions energy: -370.182
where: short stacking energy: -148.208
Base-Backbone interact. energy: -0.098
local terms energy: -145.965068
where:
bonds (distance) C4'-P energy: -24.368
bonds (distance) P-C4' energy: -32.343
flat angles C4'-P-C4' energy: -27.993
flat angles P-C4'-P energy: -17.892
tors. eta vs tors. theta energy: -43.369
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -501.817773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.817773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.805357 (E_RNA)
where:
Base-Base interactions energy: -343.842
where: short stacking energy: -145.348
Base-Backbone interact. energy: 1.192
local terms energy: -160.155842
where:
bonds (distance) C4'-P energy: -35.312
bonds (distance) P-C4' energy: -32.726
flat angles C4'-P-C4' energy: -28.666
flat angles P-C4'-P energy: -22.765
tors. eta vs tors. theta energy: -40.685
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: 6, replica: 3
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -498.653770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.653770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.090233 (E_RNA)
where:
Base-Base interactions energy: -342.870
where: short stacking energy: -148.292
Base-Backbone interact. energy: -0.379
local terms energy: -155.841021
where:
bonds (distance) C4'-P energy: -25.686
bonds (distance) P-C4' energy: -27.046
flat angles C4'-P-C4' energy: -32.592
flat angles P-C4'-P energy: -24.726
tors. eta vs tors. theta energy: -45.791
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -472.976668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.976668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.561015 (E_RNA)
where:
Base-Base interactions energy: -336.404
where: short stacking energy: -126.008
Base-Backbone interact. energy: -0.415
local terms energy: -136.742170
where:
bonds (distance) C4'-P energy: -32.428
bonds (distance) P-C4' energy: -24.949
flat angles C4'-P-C4' energy: -35.650
flat angles P-C4'-P energy: -18.940
tors. eta vs tors. theta energy: -24.775
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: 287
Temperature: 1.250000
Total energy: -463.649143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.649143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.571041 (E_RNA)
where:
Base-Base interactions energy: -322.000
where: short stacking energy: -135.392
Base-Backbone interact. energy: -0.098
local terms energy: -142.472906
where:
bonds (distance) C4'-P energy: -24.997
bonds (distance) P-C4' energy: -23.976
flat angles C4'-P-C4' energy: -26.541
flat angles P-C4'-P energy: -23.971
tors. eta vs tors. theta energy: -42.987
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -451.868080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.868080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.526126 (E_RNA)
where:
Base-Base interactions energy: -328.500
where: short stacking energy: -131.412
Base-Backbone interact. energy: -1.037
local terms energy: -122.989045
where:
bonds (distance) C4'-P energy: -18.116
bonds (distance) P-C4' energy: -20.753
flat angles C4'-P-C4' energy: -32.263
flat angles P-C4'-P energy: -19.281
tors. eta vs tors. theta energy: -32.576
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -442.199413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.199413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.292335 (E_RNA)
where:
Base-Base interactions energy: -311.086
where: short stacking energy: -142.389
Base-Backbone interact. energy: -0.073
local terms energy: -132.133258
where:
bonds (distance) C4'-P energy: -25.542
bonds (distance) P-C4' energy: -28.905
flat angles C4'-P-C4' energy: -28.315
flat angles P-C4'-P energy: -13.222
tors. eta vs tors. theta energy: -36.149
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: 1, replica: 7
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -544.875302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.875302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.490744 (E_RNA)
where:
Base-Base interactions energy: -384.302
where: short stacking energy: -170.348
Base-Backbone interact. energy: -0.222
local terms energy: -160.966663
where:
bonds (distance) C4'-P energy: -28.272
bonds (distance) P-C4' energy: -33.709
flat angles C4'-P-C4' energy: -36.334
flat angles P-C4'-P energy: -20.613
tors. eta vs tors. theta energy: -42.038
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: 8
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -543.331072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.331072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.252185 (E_RNA)
where:
Base-Base interactions energy: -377.395
where: short stacking energy: -163.341
Base-Backbone interact. energy: -0.910
local terms energy: -165.947599
where:
bonds (distance) C4'-P energy: -26.215
bonds (distance) P-C4' energy: -33.563
flat angles C4'-P-C4' energy: -34.320
flat angles P-C4'-P energy: -21.283
tors. eta vs tors. theta energy: -50.567
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -553.018362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.018362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.632591 (E_RNA)
where:
Base-Base interactions energy: -385.572
where: short stacking energy: -158.057
Base-Backbone interact. energy: 0.447
local terms energy: -168.507775
where:
bonds (distance) C4'-P energy: -33.410
bonds (distance) P-C4' energy: -34.051
flat angles C4'-P-C4' energy: -32.068
flat angles P-C4'-P energy: -22.582
tors. eta vs tors. theta energy: -46.397
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -518.968881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.968881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.094159 (E_RNA)
where:
Base-Base interactions energy: -364.053
where: short stacking energy: -156.022
Base-Backbone interact. energy: -0.514
local terms energy: -155.526922
where:
bonds (distance) C4'-P energy: -23.767
bonds (distance) P-C4' energy: -34.134
flat angles C4'-P-C4' energy: -34.904
flat angles P-C4'-P energy: -18.433
tors. eta vs tors. theta energy: -44.289
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: 5, replica: 5
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -499.642779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.642779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.224161 (E_RNA)
where:
Base-Base interactions energy: -346.313
where: short stacking energy: -145.036
Base-Backbone interact. energy: -0.116
local terms energy: -153.794906
where:
bonds (distance) C4'-P energy: -31.008
bonds (distance) P-C4' energy: -26.225
flat angles C4'-P-C4' energy: -33.776
flat angles P-C4'-P energy: -23.493
tors. eta vs tors. theta energy: -39.293
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: 6, replica: 3
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -484.505440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.505440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.923718 (E_RNA)
where:
Base-Base interactions energy: -328.986
where: short stacking energy: -140.971
Base-Backbone interact. energy: -0.298
local terms energy: -155.638988
where:
bonds (distance) C4'-P energy: -29.875
bonds (distance) P-C4' energy: -32.978
flat angles C4'-P-C4' energy: -28.103
flat angles P-C4'-P energy: -23.068
tors. eta vs tors. theta energy: -41.614
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: 7, replica: 2
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -477.910492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.910492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.232986 (E_RNA)
where:
Base-Base interactions energy: -336.652
where: short stacking energy: -143.215
Base-Backbone interact. energy: 0.033
local terms energy: -141.613664
where:
bonds (distance) C4'-P energy: -18.897
bonds (distance) P-C4' energy: -25.842
flat angles C4'-P-C4' energy: -33.355
flat angles P-C4'-P energy: -19.276
tors. eta vs tors. theta energy: -44.244
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -444.301267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.301267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.098819 (E_RNA)
where:
Base-Base interactions energy: -296.704
where: short stacking energy: -115.472
Base-Backbone interact. energy: -0.760
local terms energy: -147.635639
where:
bonds (distance) C4'-P energy: -26.692
bonds (distance) P-C4' energy: -27.780
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -22.822
tors. eta vs tors. theta energy: -39.201
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -452.892528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.892528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.522734 (E_RNA)
where:
Base-Base interactions energy: -310.005
where: short stacking energy: -128.150
Base-Backbone interact. energy: -0.181
local terms energy: -146.336597
where:
bonds (distance) C4'-P energy: -28.743
bonds (distance) P-C4' energy: -28.050
flat angles C4'-P-C4' energy: -34.480
flat angles P-C4'-P energy: -19.166
tors. eta vs tors. theta energy: -35.898
Dist. restrs. and SS energy: 3.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -420.377072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.377072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.871022 (E_RNA)
where:
Base-Base interactions energy: -300.798
where: short stacking energy: -122.408
Base-Backbone interact. energy: -0.254
local terms energy: -119.819336
where:
bonds (distance) C4'-P energy: -13.638
bonds (distance) P-C4' energy: -29.849
flat angles C4'-P-C4' energy: -20.530
flat angles P-C4'-P energy: -16.293
tors. eta vs tors. theta energy: -39.509
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: 1, replica: 7
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -567.546614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.546614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.012127 (E_RNA)
where:
Base-Base interactions energy: -384.349
where: short stacking energy: -157.596
Base-Backbone interact. energy: 0.948
local terms energy: -184.610913
where:
bonds (distance) C4'-P energy: -30.715
bonds (distance) P-C4' energy: -38.391
flat angles C4'-P-C4' energy: -36.646
flat angles P-C4'-P energy: -27.224
tors. eta vs tors. theta energy: -51.635
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -548.227441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.227441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.069942 (E_RNA)
where:
Base-Base interactions energy: -376.660
where: short stacking energy: -159.399
Base-Backbone interact. energy: -0.594
local terms energy: -171.816034
where:
bonds (distance) C4'-P energy: -31.080
bonds (distance) P-C4' energy: -33.607
flat angles C4'-P-C4' energy: -39.756
flat angles P-C4'-P energy: -16.898
tors. eta vs tors. theta energy: -50.474
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: 9
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -530.832607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.832607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.575607 (E_RNA)
where:
Base-Base interactions energy: -365.094
where: short stacking energy: -145.045
Base-Backbone interact. energy: 0.030
local terms energy: -166.512393
where:
bonds (distance) C4'-P energy: -35.489
bonds (distance) P-C4' energy: -31.164
flat angles C4'-P-C4' energy: -30.959
flat angles P-C4'-P energy: -26.620
tors. eta vs tors. theta energy: -42.280
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: 4, replica: 5
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -517.612938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.612938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.062962 (E_RNA)
where:
Base-Base interactions energy: -357.716
where: short stacking energy: -152.108
Base-Backbone interact. energy: -0.402
local terms energy: -159.944456
where:
bonds (distance) C4'-P energy: -30.693
bonds (distance) P-C4' energy: -27.933
flat angles C4'-P-C4' energy: -35.716
flat angles P-C4'-P energy: -25.353
tors. eta vs tors. theta energy: -40.250
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: 10
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -509.073985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.073985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.193448 (E_RNA)
where:
Base-Base interactions energy: -354.704
where: short stacking energy: -135.357
Base-Backbone interact. energy: 1.472
local terms energy: -156.961322
where:
bonds (distance) C4'-P energy: -28.035
bonds (distance) P-C4' energy: -36.211
flat angles C4'-P-C4' energy: -30.544
flat angles P-C4'-P energy: -23.916
tors. eta vs tors. theta energy: -38.256
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -489.810265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.810265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.834653 (E_RNA)
where:
Base-Base interactions energy: -336.317
where: short stacking energy: -137.346
Base-Backbone interact. energy: -1.077
local terms energy: -153.440425
where:
bonds (distance) C4'-P energy: -24.092
bonds (distance) P-C4' energy: -32.623
flat angles C4'-P-C4' energy: -34.276
flat angles P-C4'-P energy: -16.238
tors. eta vs tors. theta energy: -46.211
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: 3
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -479.221771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.221771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.066229 (E_RNA)
where:
Base-Base interactions energy: -332.106
where: short stacking energy: -135.351
Base-Backbone interact. energy: 0.335
local terms energy: -148.295261
where:
bonds (distance) C4'-P energy: -26.463
bonds (distance) P-C4' energy: -25.341
flat angles C4'-P-C4' energy: -34.964
flat angles P-C4'-P energy: -23.603
tors. eta vs tors. theta energy: -37.924
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: 8, replica: 4
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -465.047054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.047054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.818526 (E_RNA)
where:
Base-Base interactions energy: -315.347
where: short stacking energy: -125.234
Base-Backbone interact. energy: -0.756
local terms energy: -149.715085
where:
bonds (distance) C4'-P energy: -28.769
bonds (distance) P-C4' energy: -23.366
flat angles C4'-P-C4' energy: -31.263
flat angles P-C4'-P energy: -25.841
tors. eta vs tors. theta energy: -40.476
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -460.403909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.403909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.913745 (E_RNA)
where:
Base-Base interactions energy: -317.942
where: short stacking energy: -134.424
Base-Backbone interact. energy: -0.108
local terms energy: -142.863963
where:
bonds (distance) C4'-P energy: -17.480
bonds (distance) P-C4' energy: -29.230
flat angles C4'-P-C4' energy: -35.126
flat angles P-C4'-P energy: -21.748
tors. eta vs tors. theta energy: -39.281
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: 1
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -410.182510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.182510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.565746 (E_RNA)
where:
Base-Base interactions energy: -275.930
where: short stacking energy: -103.493
Base-Backbone interact. energy: -0.221
local terms energy: -134.415029
where:
bonds (distance) C4'-P energy: -32.133
bonds (distance) P-C4' energy: -33.223
flat angles C4'-P-C4' energy: -25.186
flat angles P-C4'-P energy: -14.765
tors. eta vs tors. theta energy: -29.108
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: 1, replica: 8
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -550.880748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.880748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.488323 (E_RNA)
where:
Base-Base interactions energy: -377.236
where: short stacking energy: -146.376
Base-Backbone interact. energy: -2.557
local terms energy: -171.694729
where:
bonds (distance) C4'-P energy: -33.813
bonds (distance) P-C4' energy: -31.378
flat angles C4'-P-C4' energy: -37.761
flat angles P-C4'-P energy: -22.498
tors. eta vs tors. theta energy: -46.244
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: 7
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -548.835624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.835624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.672554 (E_RNA)
where:
Base-Base interactions energy: -390.918
where: short stacking energy: -157.295
Base-Backbone interact. energy: 1.273
local terms energy: -160.027434
where:
bonds (distance) C4'-P energy: -27.244
bonds (distance) P-C4' energy: -33.170
flat angles C4'-P-C4' energy: -25.037
flat angles P-C4'-P energy: -27.858
tors. eta vs tors. theta energy: -46.720
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -531.570904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.570904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.414906 (E_RNA)
where:
Base-Base interactions energy: -364.886
where: short stacking energy: -156.090
Base-Backbone interact. energy: -0.408
local terms energy: -167.120202
where:
bonds (distance) C4'-P energy: -31.030
bonds (distance) P-C4' energy: -31.259
flat angles C4'-P-C4' energy: -39.109
flat angles P-C4'-P energy: -21.920
tors. eta vs tors. theta energy: -43.802
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: 4, replica: 9
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -521.009723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.009723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.676791 (E_RNA)
where:
Base-Base interactions energy: -361.162
where: short stacking energy: -142.004
Base-Backbone interact. energy: -0.436
local terms energy: -160.078313
where:
bonds (distance) C4'-P energy: -29.057
bonds (distance) P-C4' energy: -34.825
flat angles C4'-P-C4' energy: -35.104
flat angles P-C4'-P energy: -20.125
tors. eta vs tors. theta energy: -40.966
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -526.617101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.617101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.049506 (E_RNA)
where:
Base-Base interactions energy: -366.931
where: short stacking energy: -154.465
Base-Backbone interact. energy: 1.131
local terms energy: -161.249626
where:
bonds (distance) C4'-P energy: -24.668
bonds (distance) P-C4' energy: -32.900
flat angles C4'-P-C4' energy: -35.166
flat angles P-C4'-P energy: -19.901
tors. eta vs tors. theta energy: -48.615
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: 6, replica: 2
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -481.563118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.563118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.965742 (E_RNA)
where:
Base-Base interactions energy: -326.490
where: short stacking energy: -132.995
Base-Backbone interact. energy: -1.139
local terms energy: -154.336710
where:
bonds (distance) C4'-P energy: -29.364
bonds (distance) P-C4' energy: -35.210
flat angles C4'-P-C4' energy: -29.575
flat angles P-C4'-P energy: -24.500
tors. eta vs tors. theta energy: -35.688
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -483.350407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.350407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.808170 (E_RNA)
where:
Base-Base interactions energy: -341.416
where: short stacking energy: -132.431
Base-Backbone interact. energy: -0.944
local terms energy: -141.448674
where:
bonds (distance) C4'-P energy: -28.465
bonds (distance) P-C4' energy: -21.558
flat angles C4'-P-C4' energy: -29.020
flat angles P-C4'-P energy: -20.294
tors. eta vs tors. theta energy: -42.113
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: 290
Temperature: 1.250000
Total energy: -472.231370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.231370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.959558 (E_RNA)
where:
Base-Base interactions energy: -323.517
where: short stacking energy: -138.291
Base-Backbone interact. energy: -0.197
local terms energy: -149.245760
where:
bonds (distance) C4'-P energy: -25.907
bonds (distance) P-C4' energy: -31.641
flat angles C4'-P-C4' energy: -35.335
flat angles P-C4'-P energy: -17.763
tors. eta vs tors. theta energy: -38.600
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: 1
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -433.827631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.827631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.324780 (E_RNA)
where:
Base-Base interactions energy: -301.276
where: short stacking energy: -114.768
Base-Backbone interact. energy: 1.043
local terms energy: -134.092151
where:
bonds (distance) C4'-P energy: -28.247
bonds (distance) P-C4' energy: -23.326
flat angles C4'-P-C4' energy: -28.161
flat angles P-C4'-P energy: -19.809
tors. eta vs tors. theta energy: -34.550
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: 6
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -433.452807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.452807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.170781 (E_RNA)
where:
Base-Base interactions energy: -312.452
where: short stacking energy: -125.603
Base-Backbone interact. energy: 4.215
local terms energy: -125.934590
where:
bonds (distance) C4'-P energy: -25.706
bonds (distance) P-C4' energy: -33.461
flat angles C4'-P-C4' energy: -30.077
flat angles P-C4'-P energy: -10.016
tors. eta vs tors. theta energy: -26.676
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: 1, replica: 8
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -537.933028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.933028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.635474 (E_RNA)
where:
Base-Base interactions energy: -366.359
where: short stacking energy: -134.150
Base-Backbone interact. energy: -0.819
local terms energy: -171.458017
where:
bonds (distance) C4'-P energy: -33.138
bonds (distance) P-C4' energy: -36.908
flat angles C4'-P-C4' energy: -38.813
flat angles P-C4'-P energy: -28.014
tors. eta vs tors. theta energy: -34.585
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -536.137084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.137084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.579812 (E_RNA)
where:
Base-Base interactions energy: -363.811
where: short stacking energy: -144.396
Base-Backbone interact. energy: 0.608
local terms energy: -173.377465
where:
bonds (distance) C4'-P energy: -36.325
bonds (distance) P-C4' energy: -34.070
flat angles C4'-P-C4' energy: -34.721
flat angles P-C4'-P energy: -23.981
tors. eta vs tors. theta energy: -44.280
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: 291
Temperature: 1.000000
Total energy: -537.658640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.658640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.594760 (E_RNA)
where:
Base-Base interactions energy: -364.281
where: short stacking energy: -155.550
Base-Backbone interact. energy: -1.085
local terms energy: -173.228879
where:
bonds (distance) C4'-P energy: -36.765
bonds (distance) P-C4' energy: -35.318
flat angles C4'-P-C4' energy: -33.242
flat angles P-C4'-P energy: -19.531
tors. eta vs tors. theta energy: -48.372
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -520.333945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.333945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.865676 (E_RNA)
where:
Base-Base interactions energy: -354.720
where: short stacking energy: -146.621
Base-Backbone interact. energy: -0.814
local terms energy: -165.331869
where:
bonds (distance) C4'-P energy: -29.052
bonds (distance) P-C4' energy: -32.698
flat angles C4'-P-C4' energy: -39.594
flat angles P-C4'-P energy: -21.030
tors. eta vs tors. theta energy: -42.959
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -512.803313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.803313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.451866 (E_RNA)
where:
Base-Base interactions energy: -347.860
where: short stacking energy: -137.601
Base-Backbone interact. energy: -0.540
local terms energy: -165.052008
where:
bonds (distance) C4'-P energy: -31.126
bonds (distance) P-C4' energy: -32.813
flat angles C4'-P-C4' energy: -38.136
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -42.010
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -484.889025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.889025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.280176 (E_RNA)
where:
Base-Base interactions energy: -333.101
where: short stacking energy: -133.616
Base-Backbone interact. energy: -0.720
local terms energy: -151.459464
where:
bonds (distance) C4'-P energy: -29.325
bonds (distance) P-C4' energy: -32.335
flat angles C4'-P-C4' energy: -37.258
flat angles P-C4'-P energy: -14.396
tors. eta vs tors. theta energy: -38.145
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: 3
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -492.609324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.609324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.542227 (E_RNA)
where:
Base-Base interactions energy: -334.143
where: short stacking energy: -132.406
Base-Backbone interact. energy: -1.056
local terms energy: -158.343243
where:
bonds (distance) C4'-P energy: -34.304
bonds (distance) P-C4' energy: -29.845
flat angles C4'-P-C4' energy: -26.249
flat angles P-C4'-P energy: -22.733
tors. eta vs tors. theta energy: -45.212
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -475.082040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.082040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.133397 (E_RNA)
where:
Base-Base interactions energy: -331.321
where: short stacking energy: -130.955
Base-Backbone interact. energy: 0.488
local terms energy: -145.301030
where:
bonds (distance) C4'-P energy: -27.426
bonds (distance) P-C4' energy: -36.240
flat angles C4'-P-C4' energy: -26.363
flat angles P-C4'-P energy: -16.777
tors. eta vs tors. theta energy: -38.495
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -442.087216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.087216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.777576 (E_RNA)
where:
Base-Base interactions energy: -307.493
where: short stacking energy: -129.629
Base-Backbone interact. energy: 3.974
local terms energy: -140.259025
where:
bonds (distance) C4'-P energy: -34.637
bonds (distance) P-C4' energy: -28.219
flat angles C4'-P-C4' energy: -27.026
flat angles P-C4'-P energy: -10.656
tors. eta vs tors. theta energy: -39.722
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: 10, replica: 6
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -461.003780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.003780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.431658 (E_RNA)
where:
Base-Base interactions energy: -319.894
where: short stacking energy: -118.625
Base-Backbone interact. energy: 0.714
local terms energy: -142.251700
where:
bonds (distance) C4'-P energy: -25.030
bonds (distance) P-C4' energy: -25.043
flat angles C4'-P-C4' energy: -32.157
flat angles P-C4'-P energy: -20.748
tors. eta vs tors. theta energy: -39.273
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: 7
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -549.056388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.056388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.789124 (E_RNA)
where:
Base-Base interactions energy: -371.331
where: short stacking energy: -149.201
Base-Backbone interact. energy: -0.349
local terms energy: -178.109281
where:
bonds (distance) C4'-P energy: -37.441
bonds (distance) P-C4' energy: -29.650
flat angles C4'-P-C4' energy: -34.598
flat angles P-C4'-P energy: -27.237
tors. eta vs tors. theta energy: -49.183
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: 2, replica: 8
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -534.305026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.305026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.731201 (E_RNA)
where:
Base-Base interactions energy: -371.828
where: short stacking energy: -145.401
Base-Backbone interact. energy: -0.411
local terms energy: -162.491718
where:
bonds (distance) C4'-P energy: -26.927
bonds (distance) P-C4' energy: -34.192
flat angles C4'-P-C4' energy: -38.352
flat angles P-C4'-P energy: -20.042
tors. eta vs tors. theta energy: -42.978
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: 10
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -535.364853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.364853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.764279 (E_RNA)
where:
Base-Base interactions energy: -362.211
where: short stacking energy: -145.562
Base-Backbone interact. energy: -0.328
local terms energy: -174.225179
where:
bonds (distance) C4'-P energy: -33.262
bonds (distance) P-C4' energy: -34.446
flat angles C4'-P-C4' energy: -33.523
flat angles P-C4'-P energy: -28.844
tors. eta vs tors. theta energy: -44.150
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: 4, replica: 5
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -519.222857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.222857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.457543 (E_RNA)
where:
Base-Base interactions energy: -361.692
where: short stacking energy: -137.103
Base-Backbone interact. energy: -0.155
local terms energy: -157.611155
where:
bonds (distance) C4'-P energy: -30.582
bonds (distance) P-C4' energy: -36.976
flat angles C4'-P-C4' energy: -33.725
flat angles P-C4'-P energy: -17.476
tors. eta vs tors. theta energy: -38.853
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: 5, replica: 9
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -517.376372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.376372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.631858 (E_RNA)
where:
Base-Base interactions energy: -354.935
where: short stacking energy: -140.227
Base-Backbone interact. energy: -0.254
local terms energy: -162.442977
where:
bonds (distance) C4'-P energy: -25.602
bonds (distance) P-C4' energy: -33.231
flat angles C4'-P-C4' energy: -36.011
flat angles P-C4'-P energy: -22.583
tors. eta vs tors. theta energy: -45.016
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -494.489463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.489463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.650464 (E_RNA)
where:
Base-Base interactions energy: -327.037
where: short stacking energy: -136.574
Base-Backbone interact. energy: 1.197
local terms energy: -168.809553
where:
bonds (distance) C4'-P energy: -35.364
bonds (distance) P-C4' energy: -30.052
flat angles C4'-P-C4' energy: -33.893
flat angles P-C4'-P energy: -26.840
tors. eta vs tors. theta energy: -42.660
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -473.048148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.048148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.208518 (E_RNA)
where:
Base-Base interactions energy: -310.376
where: short stacking energy: -117.811
Base-Backbone interact. energy: -0.408
local terms energy: -163.425043
where:
bonds (distance) C4'-P energy: -26.538
bonds (distance) P-C4' energy: -35.394
flat angles C4'-P-C4' energy: -34.157
flat angles P-C4'-P energy: -24.114
tors. eta vs tors. theta energy: -43.222
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: 8, replica: 3
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -478.979429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.979429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.228787 (E_RNA)
where:
Base-Base interactions energy: -335.998
where: short stacking energy: -129.086
Base-Backbone interact. energy: -0.759
local terms energy: -142.472442
where:
bonds (distance) C4'-P energy: -22.792
bonds (distance) P-C4' energy: -35.889
flat angles C4'-P-C4' energy: -34.104
flat angles P-C4'-P energy: -18.710
tors. eta vs tors. theta energy: -30.977
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: 6
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -460.766684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.766684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.423895 (E_RNA)
where:
Base-Base interactions energy: -307.137
where: short stacking energy: -122.966
Base-Backbone interact. energy: -0.050
local terms energy: -154.237231
where:
bonds (distance) C4'-P energy: -31.985
bonds (distance) P-C4' energy: -32.952
flat angles C4'-P-C4' energy: -32.266
flat angles P-C4'-P energy: -18.866
tors. eta vs tors. theta energy: -38.169
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: 1
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -415.493083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.493083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.158478 (E_RNA)
where:
Base-Base interactions energy: -290.245
where: short stacking energy: -109.059
Base-Backbone interact. energy: 1.341
local terms energy: -127.254615
where:
bonds (distance) C4'-P energy: -26.694
bonds (distance) P-C4' energy: -19.042
flat angles C4'-P-C4' energy: -32.960
flat angles P-C4'-P energy: -16.669
tors. eta vs tors. theta energy: -31.889
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -558.790663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.790663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.038115 (E_RNA)
where:
Base-Base interactions energy: -385.737
where: short stacking energy: -154.142
Base-Backbone interact. energy: -1.992
local terms energy: -171.308657
where:
bonds (distance) C4'-P energy: -31.701
bonds (distance) P-C4' energy: -34.579
flat angles C4'-P-C4' energy: -33.158
flat angles P-C4'-P energy: -24.942
tors. eta vs tors. theta energy: -46.929
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: 2, replica: 8
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -553.684349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.684349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.153785 (E_RNA)
where:
Base-Base interactions energy: -398.141
where: short stacking energy: -158.569
Base-Backbone interact. energy: -0.285
local terms energy: -155.727740
where:
bonds (distance) C4'-P energy: -28.707
bonds (distance) P-C4' energy: -33.988
flat angles C4'-P-C4' energy: -34.455
flat angles P-C4'-P energy: -16.458
tors. eta vs tors. theta energy: -42.119
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -533.949404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.949404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.047777 (E_RNA)
where:
Base-Base interactions energy: -358.924
where: short stacking energy: -139.966
Base-Backbone interact. energy: -0.203
local terms energy: -174.921478
where:
bonds (distance) C4'-P energy: -33.023
bonds (distance) P-C4' energy: -31.457
flat angles C4'-P-C4' energy: -35.456
flat angles P-C4'-P energy: -29.321
tors. eta vs tors. theta energy: -45.665
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: 9
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -501.999316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.999316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.864982 (E_RNA)
where:
Base-Base interactions energy: -343.717
where: short stacking energy: -133.433
Base-Backbone interact. energy: -0.553
local terms energy: -158.595384
where:
bonds (distance) C4'-P energy: -26.812
bonds (distance) P-C4' energy: -31.998
flat angles C4'-P-C4' energy: -34.557
flat angles P-C4'-P energy: -24.701
tors. eta vs tors. theta energy: -40.527
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -515.109293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.109293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.514516 (E_RNA)
where:
Base-Base interactions energy: -357.886
where: short stacking energy: -139.408
Base-Backbone interact. energy: -0.418
local terms energy: -157.210305
where:
bonds (distance) C4'-P energy: -35.025
bonds (distance) P-C4' energy: -25.973
flat angles C4'-P-C4' energy: -36.926
flat angles P-C4'-P energy: -21.510
tors. eta vs tors. theta energy: -37.776
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: 2
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -492.460493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.460493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.599650 (E_RNA)
where:
Base-Base interactions energy: -323.350
where: short stacking energy: -133.445
Base-Backbone interact. energy: 0.321
local terms energy: -169.570816
where:
bonds (distance) C4'-P energy: -38.710
bonds (distance) P-C4' energy: -32.890
flat angles C4'-P-C4' energy: -30.465
flat angles P-C4'-P energy: -27.433
tors. eta vs tors. theta energy: -40.072
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -495.753840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.753840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.172088 (E_RNA)
where:
Base-Base interactions energy: -343.859
where: short stacking energy: -143.486
Base-Backbone interact. energy: -0.498
local terms energy: -151.815156
where:
bonds (distance) C4'-P energy: -32.162
bonds (distance) P-C4' energy: -27.074
flat angles C4'-P-C4' energy: -30.384
flat angles P-C4'-P energy: -19.279
tors. eta vs tors. theta energy: -42.917
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -482.431258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.431258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.215409 (E_RNA)
where:
Base-Base interactions energy: -345.208
where: short stacking energy: -125.901
Base-Backbone interact. energy: -0.918
local terms energy: -137.089266
where:
bonds (distance) C4'-P energy: -23.641
bonds (distance) P-C4' energy: -25.090
flat angles C4'-P-C4' energy: -33.605
flat angles P-C4'-P energy: -18.891
tors. eta vs tors. theta energy: -35.862
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: 9, replica: 6
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -465.945983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.945983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.261642 (E_RNA)
where:
Base-Base interactions energy: -321.345
where: short stacking energy: -121.134
Base-Backbone interact. energy: -0.686
local terms energy: -144.230686
where:
bonds (distance) C4'-P energy: -24.410
bonds (distance) P-C4' energy: -28.348
flat angles C4'-P-C4' energy: -30.559
flat angles P-C4'-P energy: -21.689
tors. eta vs tors. theta energy: -39.225
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -428.195608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.195608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.868095 (E_RNA)
where:
Base-Base interactions energy: -301.745
where: short stacking energy: -129.615
Base-Backbone interact. energy: -0.375
local terms energy: -126.748233
where:
bonds (distance) C4'-P energy: -19.158
bonds (distance) P-C4' energy: -25.757
flat angles C4'-P-C4' energy: -30.311
flat angles P-C4'-P energy: -18.628
tors. eta vs tors. theta energy: -32.894
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: 294
Temperature: 0.900000
Total energy: -547.971553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.971553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.656817 (E_RNA)
where:
Base-Base interactions energy: -378.088
where: short stacking energy: -155.164
Base-Backbone interact. energy: -0.487
local terms energy: -170.081591
where:
bonds (distance) C4'-P energy: -31.352
bonds (distance) P-C4' energy: -33.215
flat angles C4'-P-C4' energy: -38.158
flat angles P-C4'-P energy: -23.768
tors. eta vs tors. theta energy: -43.589
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -545.661986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.661986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.771368 (E_RNA)
where:
Base-Base interactions energy: -374.048
where: short stacking energy: -150.032
Base-Backbone interact. energy: -1.088
local terms energy: -170.636040
where:
bonds (distance) C4'-P energy: -32.896
bonds (distance) P-C4' energy: -38.883
flat angles C4'-P-C4' energy: -36.125
flat angles P-C4'-P energy: -17.352
tors. eta vs tors. theta energy: -45.380
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: 10
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -532.879362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.879362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.791207 (E_RNA)
where:
Base-Base interactions energy: -360.271
where: short stacking energy: -145.233
Base-Backbone interact. energy: -0.075
local terms energy: -173.445473
where:
bonds (distance) C4'-P energy: -35.180
bonds (distance) P-C4' energy: -35.841
flat angles C4'-P-C4' energy: -36.432
flat angles P-C4'-P energy: -19.288
tors. eta vs tors. theta energy: -46.705
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: 9
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -512.760452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.760452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.302109 (E_RNA)
where:
Base-Base interactions energy: -337.957
where: short stacking energy: -138.851
Base-Backbone interact. energy: -0.229
local terms energy: -175.115309
where:
bonds (distance) C4'-P energy: -31.521
bonds (distance) P-C4' energy: -37.731
flat angles C4'-P-C4' energy: -40.104
flat angles P-C4'-P energy: -21.996
tors. eta vs tors. theta energy: -43.763
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -517.925536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.925536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.442376 (E_RNA)
where:
Base-Base interactions energy: -359.213
where: short stacking energy: -145.450
Base-Backbone interact. energy: -0.064
local terms energy: -159.165454
where:
bonds (distance) C4'-P energy: -25.019
bonds (distance) P-C4' energy: -30.632
flat angles C4'-P-C4' energy: -36.185
flat angles P-C4'-P energy: -23.548
tors. eta vs tors. theta energy: -43.782
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -481.223677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.223677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.849434 (E_RNA)
where:
Base-Base interactions energy: -328.024
where: short stacking energy: -139.109
Base-Backbone interact. energy: -0.485
local terms energy: -153.340784
where:
bonds (distance) C4'-P energy: -29.591
bonds (distance) P-C4' energy: -27.659
flat angles C4'-P-C4' energy: -35.658
flat angles P-C4'-P energy: -17.728
tors. eta vs tors. theta energy: -42.703
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: 294
Temperature: 1.200000
Total energy: -498.241892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.241892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.164123 (E_RNA)
where:
Base-Base interactions energy: -341.176
where: short stacking energy: -131.836
Base-Backbone interact. energy: -1.306
local terms energy: -156.682727
where:
bonds (distance) C4'-P energy: -28.509
bonds (distance) P-C4' energy: -29.742
flat angles C4'-P-C4' energy: -34.388
flat angles P-C4'-P energy: -19.552
tors. eta vs tors. theta energy: -44.491
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -449.121622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.121622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.623465 (E_RNA)
where:
Base-Base interactions energy: -315.022
where: short stacking energy: -121.318
Base-Backbone interact. energy: -0.091
local terms energy: -134.510546
where:
bonds (distance) C4'-P energy: -22.257
bonds (distance) P-C4' energy: -35.220
flat angles C4'-P-C4' energy: -21.501
flat angles P-C4'-P energy: -15.692
tors. eta vs tors. theta energy: -39.840
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -443.399178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.399178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.166533 (E_RNA)
where:
Base-Base interactions energy: -308.425
where: short stacking energy: -112.452
Base-Backbone interact. energy: 0.410
local terms energy: -136.152013
where:
bonds (distance) C4'-P energy: -30.095
bonds (distance) P-C4' energy: -24.254
flat angles C4'-P-C4' energy: -24.057
flat angles P-C4'-P energy: -26.926
tors. eta vs tors. theta energy: -30.820
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -445.112628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.112628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.686504 (E_RNA)
where:
Base-Base interactions energy: -314.510
where: short stacking energy: -115.439
Base-Backbone interact. energy: 0.412
local terms energy: -131.589179
where:
bonds (distance) C4'-P energy: -21.304
bonds (distance) P-C4' energy: -25.686
flat angles C4'-P-C4' energy: -28.017
flat angles P-C4'-P energy: -19.968
tors. eta vs tors. theta energy: -36.614
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: 1, replica: 8
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -547.657226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.657226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.711082 (E_RNA)
where:
Base-Base interactions energy: -379.898
where: short stacking energy: -157.822
Base-Backbone interact. energy: -0.724
local terms energy: -168.088961
where:
bonds (distance) C4'-P energy: -33.006
bonds (distance) P-C4' energy: -33.721
flat angles C4'-P-C4' energy: -37.149
flat angles P-C4'-P energy: -12.281
tors. eta vs tors. theta energy: -51.932
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -537.848753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.848753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.548275 (E_RNA)
where:
Base-Base interactions energy: -367.847
where: short stacking energy: -151.653
Base-Backbone interact. energy: 3.680
local terms energy: -174.381231
where:
bonds (distance) C4'-P energy: -34.555
bonds (distance) P-C4' energy: -34.796
flat angles C4'-P-C4' energy: -37.976
flat angles P-C4'-P energy: -21.578
tors. eta vs tors. theta energy: -45.477
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -554.784673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.784673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.073999 (E_RNA)
where:
Base-Base interactions energy: -387.918
where: short stacking energy: -147.384
Base-Backbone interact. energy: -0.591
local terms energy: -166.565339
where:
bonds (distance) C4'-P energy: -28.078
bonds (distance) P-C4' energy: -29.652
flat angles C4'-P-C4' energy: -34.409
flat angles P-C4'-P energy: -24.322
tors. eta vs tors. theta energy: -50.104
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: 5
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -510.054099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.054099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.945897 (E_RNA)
where:
Base-Base interactions energy: -347.874
where: short stacking energy: -140.861
Base-Backbone interact. energy: -0.185
local terms energy: -162.886852
where:
bonds (distance) C4'-P energy: -28.788
bonds (distance) P-C4' energy: -39.338
flat angles C4'-P-C4' energy: -29.910
flat angles P-C4'-P energy: -25.944
tors. eta vs tors. theta energy: -38.907
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: 5, replica: 9
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -492.122899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.122899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.538123 (E_RNA)
where:
Base-Base interactions energy: -336.099
where: short stacking energy: -129.393
Base-Backbone interact. energy: -0.305
local terms energy: -156.134416
where:
bonds (distance) C4'-P energy: -28.033
bonds (distance) P-C4' energy: -31.357
flat angles C4'-P-C4' energy: -34.154
flat angles P-C4'-P energy: -21.077
tors. eta vs tors. theta energy: -41.513
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -486.898755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.898755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.014945 (E_RNA)
where:
Base-Base interactions energy: -331.627
where: short stacking energy: -144.059
Base-Backbone interact. energy: -0.441
local terms energy: -155.947068
where:
bonds (distance) C4'-P energy: -33.067
bonds (distance) P-C4' energy: -26.544
flat angles C4'-P-C4' energy: -37.021
flat angles P-C4'-P energy: -20.023
tors. eta vs tors. theta energy: -39.291
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: 7, replica: 3
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -477.479996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.479996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.356016 (E_RNA)
where:
Base-Base interactions energy: -328.366
where: short stacking energy: -134.677
Base-Backbone interact. energy: -0.341
local terms energy: -149.649197
where:
bonds (distance) C4'-P energy: -28.463
bonds (distance) P-C4' energy: -26.768
flat angles C4'-P-C4' energy: -35.339
flat angles P-C4'-P energy: -21.512
tors. eta vs tors. theta energy: -37.567
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: 6
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -457.969300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.969300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.737110 (E_RNA)
where:
Base-Base interactions energy: -321.791
where: short stacking energy: -141.821
Base-Backbone interact. energy: -0.510
local terms energy: -136.435665
where:
bonds (distance) C4'-P energy: -17.357
bonds (distance) P-C4' energy: -25.431
flat angles C4'-P-C4' energy: -31.406
flat angles P-C4'-P energy: -24.944
tors. eta vs tors. theta energy: -37.298
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: 9, replica: 4
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -441.266990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.266990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.106392 (E_RNA)
where:
Base-Base interactions energy: -321.220
where: short stacking energy: -115.764
Base-Backbone interact. energy: -1.252
local terms energy: -119.634303
where:
bonds (distance) C4'-P energy: -26.772
bonds (distance) P-C4' energy: -26.176
flat angles C4'-P-C4' energy: -25.644
flat angles P-C4'-P energy: -10.487
tors. eta vs tors. theta energy: -30.556
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -446.303773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.303773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.692655 (E_RNA)
where:
Base-Base interactions energy: -303.910
where: short stacking energy: -130.606
Base-Backbone interact. energy: -0.501
local terms energy: -143.280895
where:
bonds (distance) C4'-P energy: -23.550
bonds (distance) P-C4' energy: -34.375
flat angles C4'-P-C4' energy: -29.471
flat angles P-C4'-P energy: -14.692
tors. eta vs tors. theta energy: -41.194
Dist. restrs. and SS energy: 1.389 (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: 7
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -556.515535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.515535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.243115 (E_RNA)
where:
Base-Base interactions energy: -381.249
where: short stacking energy: -158.642
Base-Backbone interact. energy: -0.332
local terms energy: -175.661928
where:
bonds (distance) C4'-P energy: -36.268
bonds (distance) P-C4' energy: -34.459
flat angles C4'-P-C4' energy: -36.148
flat angles P-C4'-P energy: -21.142
tors. eta vs tors. theta energy: -47.645
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: 8
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -550.742853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.742853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.245439 (E_RNA)
where:
Base-Base interactions energy: -365.390
where: short stacking energy: -160.110
Base-Backbone interact. energy: -1.016
local terms energy: -184.839703
where:
bonds (distance) C4'-P energy: -30.795
bonds (distance) P-C4' energy: -37.490
flat angles C4'-P-C4' energy: -40.662
flat angles P-C4'-P energy: -27.273
tors. eta vs tors. theta energy: -48.620
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -569.518854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.518854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.743288 (E_RNA)
where:
Base-Base interactions energy: -404.671
where: short stacking energy: -152.598
Base-Backbone interact. energy: -0.945
local terms energy: -164.127258
where:
bonds (distance) C4'-P energy: -29.079
bonds (distance) P-C4' energy: -30.738
flat angles C4'-P-C4' energy: -32.503
flat angles P-C4'-P energy: -17.456
tors. eta vs tors. theta energy: -54.352
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -521.346328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.346328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.812494 (E_RNA)
where:
Base-Base interactions energy: -376.268
where: short stacking energy: -149.753
Base-Backbone interact. energy: -0.248
local terms energy: -145.296768
where:
bonds (distance) C4'-P energy: -19.557
bonds (distance) P-C4' energy: -26.811
flat angles C4'-P-C4' energy: -30.319
flat angles P-C4'-P energy: -23.527
tors. eta vs tors. theta energy: -45.083
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -491.285091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.285091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.618341 (E_RNA)
where:
Base-Base interactions energy: -334.508
where: short stacking energy: -147.963
Base-Backbone interact. energy: -0.079
local terms energy: -157.030910
where:
bonds (distance) C4'-P energy: -28.956
bonds (distance) P-C4' energy: -31.886
flat angles C4'-P-C4' energy: -32.312
flat angles P-C4'-P energy: -23.457
tors. eta vs tors. theta energy: -40.420
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: 9
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -483.900886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.900886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.280190 (E_RNA)
where:
Base-Base interactions energy: -335.851
where: short stacking energy: -125.419
Base-Backbone interact. energy: -0.193
local terms energy: -148.235741
where:
bonds (distance) C4'-P energy: -32.582
bonds (distance) P-C4' energy: -28.917
flat angles C4'-P-C4' energy: -38.691
flat angles P-C4'-P energy: -15.508
tors. eta vs tors. theta energy: -32.538
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: 6
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -474.883659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.883659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.538452 (E_RNA)
where:
Base-Base interactions energy: -316.339
where: short stacking energy: -125.130
Base-Backbone interact. energy: -0.605
local terms energy: -158.594023
where:
bonds (distance) C4'-P energy: -29.631
bonds (distance) P-C4' energy: -35.071
flat angles C4'-P-C4' energy: -33.292
flat angles P-C4'-P energy: -18.727
tors. eta vs tors. theta energy: -41.874
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: 296
Temperature: 1.250000
Total energy: -465.827258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.827258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.302843 (E_RNA)
where:
Base-Base interactions energy: -329.040
where: short stacking energy: -123.717
Base-Backbone interact. energy: -0.524
local terms energy: -136.738483
where:
bonds (distance) C4'-P energy: -17.905
bonds (distance) P-C4' energy: -28.844
flat angles C4'-P-C4' energy: -31.677
flat angles P-C4'-P energy: -16.229
tors. eta vs tors. theta energy: -42.084
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: 1
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -458.270969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.270969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.760364 (E_RNA)
where:
Base-Base interactions energy: -324.222
where: short stacking energy: -129.676
Base-Backbone interact. energy: -0.425
local terms energy: -134.113586
where:
bonds (distance) C4'-P energy: -28.039
bonds (distance) P-C4' energy: -20.885
flat angles C4'-P-C4' energy: -27.076
flat angles P-C4'-P energy: -20.131
tors. eta vs tors. theta energy: -37.982
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: 4
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -423.137867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.137867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.562843 (E_RNA)
where:
Base-Base interactions energy: -299.897
where: short stacking energy: -120.388
Base-Backbone interact. energy: -0.195
local terms energy: -123.470951
where:
bonds (distance) C4'-P energy: -22.097
bonds (distance) P-C4' energy: -20.385
flat angles C4'-P-C4' energy: -30.896
flat angles P-C4'-P energy: -18.300
tors. eta vs tors. theta energy: -31.792
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: 7
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -561.969057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.969057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.270784 (E_RNA)
where:
Base-Base interactions energy: -383.451
where: short stacking energy: -158.729
Base-Backbone interact. energy: 0.072
local terms energy: -178.890971
where:
bonds (distance) C4'-P energy: -41.625
bonds (distance) P-C4' energy: -29.688
flat angles C4'-P-C4' energy: -36.632
flat angles P-C4'-P energy: -25.044
tors. eta vs tors. theta energy: -45.902
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: 2, replica: 8
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -541.345448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.345448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.184644 (E_RNA)
where:
Base-Base interactions energy: -379.730
where: short stacking energy: -151.807
Base-Backbone interact. energy: -0.906
local terms energy: -161.548161
where:
bonds (distance) C4'-P energy: -25.933
bonds (distance) P-C4' energy: -32.202
flat angles C4'-P-C4' energy: -34.947
flat angles P-C4'-P energy: -24.531
tors. eta vs tors. theta energy: -43.936
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: 10
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -548.113274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.113274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.544987 (E_RNA)
where:
Base-Base interactions energy: -388.763
where: short stacking energy: -152.807
Base-Backbone interact. energy: 3.844
local terms energy: -163.625685
where:
bonds (distance) C4'-P energy: -31.258
bonds (distance) P-C4' energy: -30.185
flat angles C4'-P-C4' energy: -35.656
flat angles P-C4'-P energy: -24.028
tors. eta vs tors. theta energy: -42.498
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -509.769501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.769501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.147180 (E_RNA)
where:
Base-Base interactions energy: -360.723
where: short stacking energy: -150.470
Base-Backbone interact. energy: -1.143
local terms energy: -148.281218
where:
bonds (distance) C4'-P energy: -25.592
bonds (distance) P-C4' energy: -28.634
flat angles C4'-P-C4' energy: -32.680
flat angles P-C4'-P energy: -22.416
tors. eta vs tors. theta energy: -38.959
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: 5
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -495.066806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.066806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.591522 (E_RNA)
where:
Base-Base interactions energy: -343.378
where: short stacking energy: -136.771
Base-Backbone interact. energy: -0.214
local terms energy: -151.999998
where:
bonds (distance) C4'-P energy: -27.997
bonds (distance) P-C4' energy: -33.124
flat angles C4'-P-C4' energy: -27.731
flat angles P-C4'-P energy: -21.717
tors. eta vs tors. theta energy: -41.431
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -472.989509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.989509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.114097 (E_RNA)
where:
Base-Base interactions energy: -341.331
where: short stacking energy: -124.749
Base-Backbone interact. energy: -0.128
local terms energy: -131.655759
where:
bonds (distance) C4'-P energy: -31.470
bonds (distance) P-C4' energy: -30.974
flat angles C4'-P-C4' energy: -27.137
flat angles P-C4'-P energy: -18.120
tors. eta vs tors. theta energy: -23.955
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -470.963374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.963374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.887440 (E_RNA)
where:
Base-Base interactions energy: -321.763
where: short stacking energy: -134.093
Base-Backbone interact. energy: 2.965
local terms energy: -153.089380
where:
bonds (distance) C4'-P energy: -25.172
bonds (distance) P-C4' energy: -36.349
flat angles C4'-P-C4' energy: -33.052
flat angles P-C4'-P energy: -22.184
tors. eta vs tors. theta energy: -36.332
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -480.275094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.275094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.151898 (E_RNA)
where:
Base-Base interactions energy: -326.353
where: short stacking energy: -133.724
Base-Backbone interact. energy: 0.760
local terms energy: -155.558700
where:
bonds (distance) C4'-P energy: -32.718
bonds (distance) P-C4' energy: -34.100
flat angles C4'-P-C4' energy: -31.366
flat angles P-C4'-P energy: -18.810
tors. eta vs tors. theta energy: -38.565
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: 9, replica: 3
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -465.858643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.858643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.007750 (E_RNA)
where:
Base-Base interactions energy: -335.803
where: short stacking energy: -130.296
Base-Backbone interact. energy: 0.021
local terms energy: -130.226206
where:
bonds (distance) C4'-P energy: -22.099
bonds (distance) P-C4' energy: -21.171
flat angles C4'-P-C4' energy: -31.892
flat angles P-C4'-P energy: -19.128
tors. eta vs tors. theta energy: -35.935
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -448.945544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.945544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.465831 (E_RNA)
where:
Base-Base interactions energy: -310.540
where: short stacking energy: -124.673
Base-Backbone interact. energy: -1.236
local terms energy: -137.689559
where:
bonds (distance) C4'-P energy: -25.769
bonds (distance) P-C4' energy: -27.066
flat angles C4'-P-C4' energy: -35.081
flat angles P-C4'-P energy: -16.995
tors. eta vs tors. theta energy: -32.779
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -569.000362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.000362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.148021 (E_RNA)
where:
Base-Base interactions energy: -391.394
where: short stacking energy: -163.013
Base-Backbone interact. energy: -0.415
local terms energy: -177.339432
where:
bonds (distance) C4'-P energy: -34.986
bonds (distance) P-C4' energy: -37.708
flat angles C4'-P-C4' energy: -37.293
flat angles P-C4'-P energy: -21.174
tors. eta vs tors. theta energy: -46.178
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: 7
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -545.166037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.166037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.880075 (E_RNA)
where:
Base-Base interactions energy: -373.562
where: short stacking energy: -149.444
Base-Backbone interact. energy: -0.497
local terms energy: -171.821432
where:
bonds (distance) C4'-P energy: -32.911
bonds (distance) P-C4' energy: -35.220
flat angles C4'-P-C4' energy: -32.651
flat angles P-C4'-P energy: -22.952
tors. eta vs tors. theta energy: -48.087
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: 10
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -542.514433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.514433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.096743 (E_RNA)
where:
Base-Base interactions energy: -378.596
where: short stacking energy: -158.768
Base-Backbone interact. energy: 0.447
local terms energy: -164.948378
where:
bonds (distance) C4'-P energy: -27.540
bonds (distance) P-C4' energy: -31.202
flat angles C4'-P-C4' energy: -30.651
flat angles P-C4'-P energy: -27.223
tors. eta vs tors. theta energy: -48.333
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -520.008430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.008430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.511154 (E_RNA)
where:
Base-Base interactions energy: -352.242
where: short stacking energy: -151.110
Base-Backbone interact. energy: 0.073
local terms energy: -168.341653
where:
bonds (distance) C4'-P energy: -28.595
bonds (distance) P-C4' energy: -33.318
flat angles C4'-P-C4' energy: -38.105
flat angles P-C4'-P energy: -23.500
tors. eta vs tors. theta energy: -44.823
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: 5, replica: 9
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -492.850262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.850262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.341880 (E_RNA)
where:
Base-Base interactions energy: -330.268
where: short stacking energy: -131.306
Base-Backbone interact. energy: -0.353
local terms energy: -162.720385
where:
bonds (distance) C4'-P energy: -29.572
bonds (distance) P-C4' energy: -31.789
flat angles C4'-P-C4' energy: -36.393
flat angles P-C4'-P energy: -26.528
tors. eta vs tors. theta energy: -38.439
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: 6, replica: 5
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -504.270585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.270585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.951273 (E_RNA)
where:
Base-Base interactions energy: -352.801
where: short stacking energy: -147.503
Base-Backbone interact. energy: 1.603
local terms energy: -153.753291
where:
bonds (distance) C4'-P energy: -30.395
bonds (distance) P-C4' energy: -33.068
flat angles C4'-P-C4' energy: -34.909
flat angles P-C4'-P energy: -14.796
tors. eta vs tors. theta energy: -40.585
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: 7, replica: 1
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -489.532729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.532729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.455461 (E_RNA)
where:
Base-Base interactions energy: -337.258
where: short stacking energy: -134.200
Base-Backbone interact. energy: -0.718
local terms energy: -152.479966
where:
bonds (distance) C4'-P energy: -28.778
bonds (distance) P-C4' energy: -28.919
flat angles C4'-P-C4' energy: -34.317
flat angles P-C4'-P energy: -18.552
tors. eta vs tors. theta energy: -41.914
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -470.810529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.810529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.468628 (E_RNA)
where:
Base-Base interactions energy: -310.412
where: short stacking energy: -124.034
Base-Backbone interact. energy: -1.341
local terms energy: -159.714873
where:
bonds (distance) C4'-P energy: -29.119
bonds (distance) P-C4' energy: -30.768
flat angles C4'-P-C4' energy: -36.179
flat angles P-C4'-P energy: -21.351
tors. eta vs tors. theta energy: -42.299
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -453.029559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.029559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.458976 (E_RNA)
where:
Base-Base interactions energy: -316.178
where: short stacking energy: -129.213
Base-Backbone interact. energy: 2.695
local terms energy: -139.975209
where:
bonds (distance) C4'-P energy: -22.978
bonds (distance) P-C4' energy: -32.917
flat angles C4'-P-C4' energy: -25.302
flat angles P-C4'-P energy: -22.371
tors. eta vs tors. theta energy: -36.406
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -453.128721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.128721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.794932 (E_RNA)
where:
Base-Base interactions energy: -311.098
where: short stacking energy: -125.764
Base-Backbone interact. energy: -0.277
local terms energy: -142.419319
where:
bonds (distance) C4'-P energy: -29.324
bonds (distance) P-C4' energy: -21.286
flat angles C4'-P-C4' energy: -27.037
flat angles P-C4'-P energy: -26.628
tors. eta vs tors. theta energy: -38.144
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -561.235099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.235099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.087294 (E_RNA)
where:
Base-Base interactions energy: -382.204
where: short stacking energy: -159.495
Base-Backbone interact. energy: -0.649
local terms energy: -179.234173
where:
bonds (distance) C4'-P energy: -35.233
bonds (distance) P-C4' energy: -38.322
flat angles C4'-P-C4' energy: -33.258
flat angles P-C4'-P energy: -24.630
tors. eta vs tors. theta energy: -47.792
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: 2, replica: 10
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -555.224007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.224007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.866763 (E_RNA)
where:
Base-Base interactions energy: -385.172
where: short stacking energy: -158.810
Base-Backbone interact. energy: 0.709
local terms energy: -171.404134
where:
bonds (distance) C4'-P energy: -29.156
bonds (distance) P-C4' energy: -35.630
flat angles C4'-P-C4' energy: -32.399
flat angles P-C4'-P energy: -26.864
tors. eta vs tors. theta energy: -47.355
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: 299
Temperature: 1.000000
Total energy: -538.227650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.227650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.449992 (E_RNA)
where:
Base-Base interactions energy: -372.587
where: short stacking energy: -155.774
Base-Backbone interact. energy: -0.176
local terms energy: -165.686307
where:
bonds (distance) C4'-P energy: -30.331
bonds (distance) P-C4' energy: -28.007
flat angles C4'-P-C4' energy: -35.247
flat angles P-C4'-P energy: -25.007
tors. eta vs tors. theta energy: -47.095
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -501.344904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.344904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.686688 (E_RNA)
where:
Base-Base interactions energy: -345.213
where: short stacking energy: -145.697
Base-Backbone interact. energy: -0.118
local terms energy: -156.355245
where:
bonds (distance) C4'-P energy: -33.057
bonds (distance) P-C4' energy: -28.156
flat angles C4'-P-C4' energy: -32.218
flat angles P-C4'-P energy: -21.783
tors. eta vs tors. theta energy: -41.142
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -500.872179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.872179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.192386 (E_RNA)
where:
Base-Base interactions energy: -336.690
where: short stacking energy: -133.059
Base-Backbone interact. energy: -0.808
local terms energy: -163.695039
where:
bonds (distance) C4'-P energy: -35.805
bonds (distance) P-C4' energy: -34.919
flat angles C4'-P-C4' energy: -37.316
flat angles P-C4'-P energy: -10.625
tors. eta vs tors. theta energy: -45.029
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -490.628232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.628232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.311013 (E_RNA)
where:
Base-Base interactions energy: -348.952
where: short stacking energy: -137.114
Base-Backbone interact. energy: -0.419
local terms energy: -141.939301
where:
bonds (distance) C4'-P energy: -24.228
bonds (distance) P-C4' energy: -20.673
flat angles C4'-P-C4' energy: -31.671
flat angles P-C4'-P energy: -24.430
tors. eta vs tors. theta energy: -40.938
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -501.690665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.690665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.917531 (E_RNA)
where:
Base-Base interactions energy: -349.990
where: short stacking energy: -131.087
Base-Backbone interact. energy: 0.535
local terms energy: -152.462508
where:
bonds (distance) C4'-P energy: -31.563
bonds (distance) P-C4' energy: -21.883
flat angles C4'-P-C4' energy: -33.306
flat angles P-C4'-P energy: -22.338
tors. eta vs tors. theta energy: -43.373
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: 8, replica: 3
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -472.183936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.183936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.905596 (E_RNA)
where:
Base-Base interactions energy: -336.145
where: short stacking energy: -125.190
Base-Backbone interact. energy: 1.094
local terms energy: -137.853898
where:
bonds (distance) C4'-P energy: -27.640
bonds (distance) P-C4' energy: -25.236
flat angles C4'-P-C4' energy: -33.922
flat angles P-C4'-P energy: -14.626
tors. eta vs tors. theta energy: -36.429
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -448.413064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.413064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.596324 (E_RNA)
where:
Base-Base interactions energy: -302.529
where: short stacking energy: -124.540
Base-Backbone interact. energy: -0.339
local terms energy: -146.728279
where:
bonds (distance) C4'-P energy: -35.492
bonds (distance) P-C4' energy: -25.268
flat angles C4'-P-C4' energy: -26.061
flat angles P-C4'-P energy: -22.859
tors. eta vs tors. theta energy: -37.048
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -436.724828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.724828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.484809 (E_RNA)
where:
Base-Base interactions energy: -320.306
where: short stacking energy: -128.572
Base-Backbone interact. energy: -0.209
local terms energy: -116.969954
where:
bonds (distance) C4'-P energy: -9.251
bonds (distance) P-C4' energy: -31.055
flat angles C4'-P-C4' energy: -24.915
flat angles P-C4'-P energy: -13.329
tors. eta vs tors. theta energy: -38.420
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -562.291538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.291538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.545417 (E_RNA)
where:
Base-Base interactions energy: -388.266
where: short stacking energy: -163.813
Base-Backbone interact. energy: 0.099
local terms energy: -174.378310
where:
bonds (distance) C4'-P energy: -32.096
bonds (distance) P-C4' energy: -31.736
flat angles C4'-P-C4' energy: -37.199
flat angles P-C4'-P energy: -19.619
tors. eta vs tors. theta energy: -53.728
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: 10
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -542.120805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.120805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.654394 (E_RNA)
where:
Base-Base interactions energy: -375.442
where: short stacking energy: -151.607
Base-Backbone interact. energy: -0.766
local terms energy: -166.447218
where:
bonds (distance) C4'-P energy: -39.773
bonds (distance) P-C4' energy: -25.342
flat angles C4'-P-C4' energy: -36.428
flat angles P-C4'-P energy: -20.393
tors. eta vs tors. theta energy: -44.511
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: 7
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -550.052956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.052956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.525985 (E_RNA)
where:
Base-Base interactions energy: -381.242
where: short stacking energy: -161.136
Base-Backbone interact. energy: -1.096
local terms energy: -168.188160
where:
bonds (distance) C4'-P energy: -25.456
bonds (distance) P-C4' energy: -34.244
flat angles C4'-P-C4' energy: -37.669
flat angles P-C4'-P energy: -24.074
tors. eta vs tors. theta energy: -46.745
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -521.758448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.758448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.340654 (E_RNA)
where:
Base-Base interactions energy: -368.111
where: short stacking energy: -140.848
Base-Backbone interact. energy: -0.649
local terms energy: -153.579891
where:
bonds (distance) C4'-P energy: -24.346
bonds (distance) P-C4' energy: -32.681
flat angles C4'-P-C4' energy: -37.164
flat angles P-C4'-P energy: -18.327
tors. eta vs tors. theta energy: -41.061
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -496.314835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.314835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.954201 (E_RNA)
where:
Base-Base interactions energy: -337.471
where: short stacking energy: -128.603
Base-Backbone interact. energy: 0.510
local terms energy: -159.993666
where:
bonds (distance) C4'-P energy: -37.265
bonds (distance) P-C4' energy: -31.597
flat angles C4'-P-C4' energy: -26.964
flat angles P-C4'-P energy: -25.367
tors. eta vs tors. theta energy: -38.801
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -488.150338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.150338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.745719 (E_RNA)
where:
Base-Base interactions energy: -331.716
where: short stacking energy: -140.198
Base-Backbone interact. energy: -0.118
local terms energy: -156.911835
where:
bonds (distance) C4'-P energy: -35.812
bonds (distance) P-C4' energy: -26.325
flat angles C4'-P-C4' energy: -32.587
flat angles P-C4'-P energy: -22.363
tors. eta vs tors. theta energy: -39.824
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: 3
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -478.570281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.570281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.790939 (E_RNA)
where:
Base-Base interactions energy: -328.601
where: short stacking energy: -124.739
Base-Backbone interact. energy: 1.522
local terms energy: -151.712187
where:
bonds (distance) C4'-P energy: -28.146
bonds (distance) P-C4' energy: -32.960
flat angles C4'-P-C4' energy: -31.314
flat angles P-C4'-P energy: -20.860
tors. eta vs tors. theta energy: -38.432
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: 8, replica: 5
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -486.164521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.164521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.370409 (E_RNA)
where:
Base-Base interactions energy: -344.354
where: short stacking energy: -136.488
Base-Backbone interact. energy: -0.412
local terms energy: -141.604223
where:
bonds (distance) C4'-P energy: -27.299
bonds (distance) P-C4' energy: -26.521
flat angles C4'-P-C4' energy: -28.260
flat angles P-C4'-P energy: -19.792
tors. eta vs tors. theta energy: -39.732
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: 9, replica: 4
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -456.319722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.319722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.008738 (E_RNA)
where:
Base-Base interactions energy: -322.089
where: short stacking energy: -123.789
Base-Backbone interact. energy: -0.641
local terms energy: -134.278932
where:
bonds (distance) C4'-P energy: -27.579
bonds (distance) P-C4' energy: -27.107
flat angles C4'-P-C4' energy: -26.959
flat angles P-C4'-P energy: -20.219
tors. eta vs tors. theta energy: -32.414
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: 10, replica: 6
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -429.997243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.997243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.510771 (E_RNA)
where:
Base-Base interactions energy: -304.707
where: short stacking energy: -126.596
Base-Backbone interact. energy: -0.046
local terms energy: -126.757923
where:
bonds (distance) C4'-P energy: -22.218
bonds (distance) P-C4' energy: -21.240
flat angles C4'-P-C4' energy: -27.810
flat angles P-C4'-P energy: -16.430
tors. eta vs tors. theta energy: -39.060
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: 8
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -540.996122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.996122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.535676 (E_RNA)
where:
Base-Base interactions energy: -371.369
where: short stacking energy: -156.541
Base-Backbone interact. energy: -0.142
local terms energy: -170.023882
where:
bonds (distance) C4'-P energy: -32.555
bonds (distance) P-C4' energy: -36.099
flat angles C4'-P-C4' energy: -32.747
flat angles P-C4'-P energy: -25.932
tors. eta vs tors. theta energy: -42.690
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -549.376042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.376042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.876987 (E_RNA)
where:
Base-Base interactions energy: -381.729
where: short stacking energy: -151.671
Base-Backbone interact. energy: -1.027
local terms energy: -167.120737
where:
bonds (distance) C4'-P energy: -30.024
bonds (distance) P-C4' energy: -33.240
flat angles C4'-P-C4' energy: -35.423
flat angles P-C4'-P energy: -19.130
tors. eta vs tors. theta energy: -49.305
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -530.663267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.663267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.330359 (E_RNA)
where:
Base-Base interactions energy: -359.249
where: short stacking energy: -150.734
Base-Backbone interact. energy: 0.229
local terms energy: -172.310764
where:
bonds (distance) C4'-P energy: -36.031
bonds (distance) P-C4' energy: -30.829
flat angles C4'-P-C4' energy: -30.577
flat angles P-C4'-P energy: -24.787
tors. eta vs tors. theta energy: -50.086
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -497.541472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.541472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.618163 (E_RNA)
where:
Base-Base interactions energy: -334.759
where: short stacking energy: -136.414
Base-Backbone interact. energy: 0.156
local terms energy: -164.014957
where:
bonds (distance) C4'-P energy: -31.701
bonds (distance) P-C4' energy: -32.109
flat angles C4'-P-C4' energy: -35.227
flat angles P-C4'-P energy: -25.301
tors. eta vs tors. theta energy: -39.677
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: 5, replica: 9
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -504.944181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.944181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.433256 (E_RNA)
where:
Base-Base interactions energy: -353.968
where: short stacking energy: -137.828
Base-Backbone interact. energy: -0.435
local terms energy: -151.030182
where:
bonds (distance) C4'-P energy: -28.146
bonds (distance) P-C4' energy: -26.993
flat angles C4'-P-C4' energy: -29.039
flat angles P-C4'-P energy: -25.070
tors. eta vs tors. theta energy: -41.781
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -491.498385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.498385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.302865 (E_RNA)
where:
Base-Base interactions energy: -336.987
where: short stacking energy: -130.522
Base-Backbone interact. energy: -1.115
local terms energy: -154.201092
where:
bonds (distance) C4'-P energy: -31.215
bonds (distance) P-C4' energy: -27.117
flat angles C4'-P-C4' energy: -30.576
flat angles P-C4'-P energy: -23.939
tors. eta vs tors. theta energy: -41.355
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -480.503173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.503173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.480390 (E_RNA)
where:
Base-Base interactions energy: -340.113
where: short stacking energy: -127.281
Base-Backbone interact. energy: -0.571
local terms energy: -140.797125
where:
bonds (distance) C4'-P energy: -26.647
bonds (distance) P-C4' energy: -33.083
flat angles C4'-P-C4' energy: -33.603
flat angles P-C4'-P energy: -17.024
tors. eta vs tors. theta energy: -30.440
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -486.503268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.503268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.153330 (E_RNA)
where:
Base-Base interactions energy: -335.240
where: short stacking energy: -136.886
Base-Backbone interact. energy: -2.791
local terms energy: -149.122001
where:
bonds (distance) C4'-P energy: -29.251
bonds (distance) P-C4' energy: -29.875
flat angles C4'-P-C4' energy: -28.817
flat angles P-C4'-P energy: -22.435
tors. eta vs tors. theta energy: -38.744
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -419.390864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.390864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.164671 (E_RNA)
where:
Base-Base interactions energy: -290.160
where: short stacking energy: -102.099
Base-Backbone interact. energy: -1.037
local terms energy: -128.968317
where:
bonds (distance) C4'-P energy: -24.829
bonds (distance) P-C4' energy: -30.571
flat angles C4'-P-C4' energy: -25.521
flat angles P-C4'-P energy: -22.961
tors. eta vs tors. theta energy: -25.086
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -425.715745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.715745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.449995 (E_RNA)
where:
Base-Base interactions energy: -290.370
where: short stacking energy: -109.035
Base-Backbone interact. energy: -1.096
local terms energy: -134.984093
where:
bonds (distance) C4'-P energy: -32.234
bonds (distance) P-C4' energy: -29.283
flat angles C4'-P-C4' energy: -28.940
flat angles P-C4'-P energy: -16.014
tors. eta vs tors. theta energy: -28.513
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: 8
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -548.455932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.455932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.313673 (E_RNA)
where:
Base-Base interactions energy: -376.146
where: short stacking energy: -151.979
Base-Backbone interact. energy: -0.390
local terms energy: -172.777576
where:
bonds (distance) C4'-P energy: -27.658
bonds (distance) P-C4' energy: -39.639
flat angles C4'-P-C4' energy: -34.464
flat angles P-C4'-P energy: -28.700
tors. eta vs tors. theta energy: -42.316
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: 2, replica: 7
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -547.553226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.553226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.068165 (E_RNA)
where:
Base-Base interactions energy: -369.682
where: short stacking energy: -160.616
Base-Backbone interact. energy: 0.369
local terms energy: -178.755428
where:
bonds (distance) C4'-P energy: -35.328
bonds (distance) P-C4' energy: -31.914
flat angles C4'-P-C4' energy: -34.709
flat angles P-C4'-P energy: -28.671
tors. eta vs tors. theta energy: -48.133
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -517.446426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.446426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.995504 (E_RNA)
where:
Base-Base interactions energy: -358.172
where: short stacking energy: -146.797
Base-Backbone interact. energy: -0.878
local terms energy: -158.945129
where:
bonds (distance) C4'-P energy: -24.183
bonds (distance) P-C4' energy: -35.241
flat angles C4'-P-C4' energy: -34.810
flat angles P-C4'-P energy: -25.795
tors. eta vs tors. theta energy: -38.916
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -521.046382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.046382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.444618 (E_RNA)
where:
Base-Base interactions energy: -356.468
where: short stacking energy: -140.800
Base-Backbone interact. energy: 0.128
local terms energy: -165.104840
where:
bonds (distance) C4'-P energy: -34.253
bonds (distance) P-C4' energy: -32.069
flat angles C4'-P-C4' energy: -33.530
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -44.256
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: 302
Temperature: 1.100000
Total energy: -501.062213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.062213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.378332 (E_RNA)
where:
Base-Base interactions energy: -345.242
where: short stacking energy: -136.652
Base-Backbone interact. energy: -1.029
local terms energy: -155.107491
where:
bonds (distance) C4'-P energy: -31.226
bonds (distance) P-C4' energy: -27.629
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -17.401
tors. eta vs tors. theta energy: -45.439
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -492.300750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.300750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.788466 (E_RNA)
where:
Base-Base interactions energy: -338.016
where: short stacking energy: -125.593
Base-Backbone interact. energy: -0.543
local terms energy: -154.229489
where:
bonds (distance) C4'-P energy: -31.578
bonds (distance) P-C4' energy: -34.906
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -22.533
tors. eta vs tors. theta energy: -32.906
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: 302
Temperature: 1.200000
Total energy: -491.580667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.580667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.123738 (E_RNA)
where:
Base-Base interactions energy: -335.235
where: short stacking energy: -126.276
Base-Backbone interact. energy: -0.654
local terms energy: -156.234592
where:
bonds (distance) C4'-P energy: -27.870
bonds (distance) P-C4' energy: -30.976
flat angles C4'-P-C4' energy: -35.426
flat angles P-C4'-P energy: -23.345
tors. eta vs tors. theta energy: -38.618
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -480.039735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.039735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.508519 (E_RNA)
where:
Base-Base interactions energy: -340.703
where: short stacking energy: -134.264
Base-Backbone interact. energy: -0.353
local terms energy: -139.452660
where:
bonds (distance) C4'-P energy: -27.181
bonds (distance) P-C4' energy: -24.063
flat angles C4'-P-C4' energy: -32.867
flat angles P-C4'-P energy: -18.523
tors. eta vs tors. theta energy: -36.818
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -449.033699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.033699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.144620 (E_RNA)
where:
Base-Base interactions energy: -301.038
where: short stacking energy: -112.821
Base-Backbone interact. energy: -0.718
local terms energy: -147.388305
where:
bonds (distance) C4'-P energy: -27.435
bonds (distance) P-C4' energy: -31.561
flat angles C4'-P-C4' energy: -33.351
flat angles P-C4'-P energy: -24.743
tors. eta vs tors. theta energy: -30.297
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -460.119576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.119576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.992224 (E_RNA)
where:
Base-Base interactions energy: -310.273
where: short stacking energy: -123.968
Base-Backbone interact. energy: 0.228
local terms energy: -150.947622
where:
bonds (distance) C4'-P energy: -32.182
bonds (distance) P-C4' energy: -28.491
flat angles C4'-P-C4' energy: -31.612
flat angles P-C4'-P energy: -22.401
tors. eta vs tors. theta energy: -36.262
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: 1, replica: 8
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -555.683337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.683337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.154731 (E_RNA)
where:
Base-Base interactions energy: -378.923
where: short stacking energy: -163.329
Base-Backbone interact. energy: -0.225
local terms energy: -177.006703
where:
bonds (distance) C4'-P energy: -32.682
bonds (distance) P-C4' energy: -37.525
flat angles C4'-P-C4' energy: -36.636
flat angles P-C4'-P energy: -25.960
tors. eta vs tors. theta energy: -44.204
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: 1
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -539.441282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.441282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.658514 (E_RNA)
where:
Base-Base interactions energy: -368.529
where: short stacking energy: -141.315
Base-Backbone interact. energy: 0.876
local terms energy: -172.006050
where:
bonds (distance) C4'-P energy: -33.905
bonds (distance) P-C4' energy: -35.338
flat angles C4'-P-C4' energy: -37.302
flat angles P-C4'-P energy: -23.836
tors. eta vs tors. theta energy: -41.625
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: 7
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -538.070746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.070746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.528931 (E_RNA)
where:
Base-Base interactions energy: -367.087
where: short stacking energy: -141.212
Base-Backbone interact. energy: 0.247
local terms energy: -171.688140
where:
bonds (distance) C4'-P energy: -29.165
bonds (distance) P-C4' energy: -31.584
flat angles C4'-P-C4' energy: -34.510
flat angles P-C4'-P energy: -25.406
tors. eta vs tors. theta energy: -51.023
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: 303
Temperature: 1.050000
Total energy: -517.584346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.584346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.258512 (E_RNA)
where:
Base-Base interactions energy: -353.702
where: short stacking energy: -149.990
Base-Backbone interact. energy: 0.682
local terms energy: -165.238502
where:
bonds (distance) C4'-P energy: -29.648
bonds (distance) P-C4' energy: -30.928
flat angles C4'-P-C4' energy: -37.317
flat angles P-C4'-P energy: -23.374
tors. eta vs tors. theta energy: -43.972
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: 5, replica: 10
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -509.833304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.833304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.779925 (E_RNA)
where:
Base-Base interactions energy: -350.408
where: short stacking energy: -138.051
Base-Backbone interact. energy: -1.264
local terms energy: -159.108111
where:
bonds (distance) C4'-P energy: -27.822
bonds (distance) P-C4' energy: -36.422
flat angles C4'-P-C4' energy: -30.600
flat angles P-C4'-P energy: -18.181
tors. eta vs tors. theta energy: -46.082
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: 6, replica: 5
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -511.517876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.517876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.090283 (E_RNA)
where:
Base-Base interactions energy: -361.879
where: short stacking energy: -139.550
Base-Backbone interact. energy: -0.960
local terms energy: -149.251877
where:
bonds (distance) C4'-P energy: -24.816
bonds (distance) P-C4' energy: -31.716
flat angles C4'-P-C4' energy: -37.771
flat angles P-C4'-P energy: -13.465
tors. eta vs tors. theta energy: -41.483
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -481.249603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.249603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.800408 (E_RNA)
where:
Base-Base interactions energy: -345.795
where: short stacking energy: -133.010
Base-Backbone interact. energy: -0.272
local terms energy: -135.732888
where:
bonds (distance) C4'-P energy: -26.438
bonds (distance) P-C4' energy: -26.780
flat angles C4'-P-C4' energy: -31.286
flat angles P-C4'-P energy: -15.516
tors. eta vs tors. theta energy: -35.713
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -480.288328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.288328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.690569 (E_RNA)
where:
Base-Base interactions energy: -336.507
where: short stacking energy: -116.925
Base-Backbone interact. energy: 1.723
local terms energy: -145.907331
where:
bonds (distance) C4'-P energy: -26.138
bonds (distance) P-C4' energy: -34.057
flat angles C4'-P-C4' energy: -33.484
flat angles P-C4'-P energy: -20.351
tors. eta vs tors. theta energy: -31.877
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: 4
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -444.644534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.644534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.000589 (E_RNA)
where:
Base-Base interactions energy: -300.147
where: short stacking energy: -116.215
Base-Backbone interact. energy: 4.706
local terms energy: -149.559150
where:
bonds (distance) C4'-P energy: -28.256
bonds (distance) P-C4' energy: -33.276
flat angles C4'-P-C4' energy: -35.474
flat angles P-C4'-P energy: -21.924
tors. eta vs tors. theta energy: -30.629
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: 6
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -456.037408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.037408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.829009 (E_RNA)
where:
Base-Base interactions energy: -328.235
where: short stacking energy: -121.076
Base-Backbone interact. energy: 0.706
local terms energy: -129.300245
where:
bonds (distance) C4'-P energy: -27.888
bonds (distance) P-C4' energy: -30.622
flat angles C4'-P-C4' energy: -22.443
flat angles P-C4'-P energy: -15.646
tors. eta vs tors. theta energy: -32.701
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: 1, replica: 1
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -549.476702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.476702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.784805 (E_RNA)
where:
Base-Base interactions energy: -362.470
where: short stacking energy: -149.449
Base-Backbone interact. energy: -0.499
local terms energy: -186.816573
where:
bonds (distance) C4'-P energy: -36.720
bonds (distance) P-C4' energy: -34.485
flat angles C4'-P-C4' energy: -41.314
flat angles P-C4'-P energy: -26.561
tors. eta vs tors. theta energy: -47.736
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -549.175703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.175703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.763769 (E_RNA)
where:
Base-Base interactions energy: -363.052
where: short stacking energy: -156.136
Base-Backbone interact. energy: -0.801
local terms energy: -185.910965
where:
bonds (distance) C4'-P energy: -32.788
bonds (distance) P-C4' energy: -38.852
flat angles C4'-P-C4' energy: -37.618
flat angles P-C4'-P energy: -31.422
tors. eta vs tors. theta energy: -45.231
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: 7
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -534.159315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.159315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.474485 (E_RNA)
where:
Base-Base interactions energy: -363.162
where: short stacking energy: -151.829
Base-Backbone interact. energy: -0.803
local terms energy: -170.508915
where:
bonds (distance) C4'-P energy: -27.789
bonds (distance) P-C4' energy: -32.280
flat angles C4'-P-C4' energy: -37.889
flat angles P-C4'-P energy: -26.629
tors. eta vs tors. theta energy: -45.921
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: 304
Temperature: 1.050000
Total energy: -517.891957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.891957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.705634 (E_RNA)
where:
Base-Base interactions energy: -345.562
where: short stacking energy: -148.697
Base-Backbone interact. energy: -0.082
local terms energy: -173.061252
where:
bonds (distance) C4'-P energy: -34.137
bonds (distance) P-C4' energy: -35.063
flat angles C4'-P-C4' energy: -35.875
flat angles P-C4'-P energy: -21.745
tors. eta vs tors. theta energy: -46.240
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: 5
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -523.809456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.809456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.339426 (E_RNA)
where:
Base-Base interactions energy: -346.604
where: short stacking energy: -144.693
Base-Backbone interact. energy: -0.253
local terms energy: -177.482267
where:
bonds (distance) C4'-P energy: -32.070
bonds (distance) P-C4' energy: -37.112
flat angles C4'-P-C4' energy: -39.245
flat angles P-C4'-P energy: -25.775
tors. eta vs tors. theta energy: -43.280
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: 6, replica: 10
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -510.194137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.194137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.876343 (E_RNA)
where:
Base-Base interactions energy: -348.885
where: short stacking energy: -148.857
Base-Backbone interact. energy: 1.761
local terms energy: -163.752630
where:
bonds (distance) C4'-P energy: -32.551
bonds (distance) P-C4' energy: -31.833
flat angles C4'-P-C4' energy: -33.003
flat angles P-C4'-P energy: -24.543
tors. eta vs tors. theta energy: -41.822
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -487.731570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.731570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.078131 (E_RNA)
where:
Base-Base interactions energy: -352.981
where: short stacking energy: -129.036
Base-Backbone interact. energy: -1.689
local terms energy: -133.408263
where:
bonds (distance) C4'-P energy: -22.532
bonds (distance) P-C4' energy: -30.004
flat angles C4'-P-C4' energy: -30.870
flat angles P-C4'-P energy: -19.229
tors. eta vs tors. theta energy: -30.774
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: 304
Temperature: 1.250000
Total energy: -466.289262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.289262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.668456 (E_RNA)
where:
Base-Base interactions energy: -328.184
where: short stacking energy: -131.972
Base-Backbone interact. energy: -0.433
local terms energy: -138.051627
where:
bonds (distance) C4'-P energy: -21.372
bonds (distance) P-C4' energy: -31.940
flat angles C4'-P-C4' energy: -28.718
flat angles P-C4'-P energy: -18.988
tors. eta vs tors. theta energy: -37.034
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -462.812584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.812584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.357563 (E_RNA)
where:
Base-Base interactions energy: -319.984
where: short stacking energy: -116.340
Base-Backbone interact. energy: 0.352
local terms energy: -143.725003
where:
bonds (distance) C4'-P energy: -28.396
bonds (distance) P-C4' energy: -30.740
flat angles C4'-P-C4' energy: -30.311
flat angles P-C4'-P energy: -15.051
tors. eta vs tors. theta energy: -39.227
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: 4
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -420.271767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.271767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.075730 (E_RNA)
where:
Base-Base interactions energy: -285.411
where: short stacking energy: -100.662
Base-Backbone interact. energy: -0.427
local terms energy: -135.237599
where:
bonds (distance) C4'-P energy: -25.196
bonds (distance) P-C4' energy: -32.729
flat angles C4'-P-C4' energy: -29.214
flat angles P-C4'-P energy: -19.408
tors. eta vs tors. theta energy: -28.690
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -549.454844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.454844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.243033 (E_RNA)
where:
Base-Base interactions energy: -380.406
where: short stacking energy: -146.286
Base-Backbone interact. energy: -0.347
local terms energy: -169.489704
where:
bonds (distance) C4'-P energy: -35.054
bonds (distance) P-C4' energy: -36.017
flat angles C4'-P-C4' energy: -37.829
flat angles P-C4'-P energy: -19.788
tors. eta vs tors. theta energy: -40.802
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -533.985816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.985816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.459929 (E_RNA)
where:
Base-Base interactions energy: -364.682
where: short stacking energy: -140.507
Base-Backbone interact. energy: -2.570
local terms energy: -167.208487
where:
bonds (distance) C4'-P energy: -32.047
bonds (distance) P-C4' energy: -35.627
flat angles C4'-P-C4' energy: -38.344
flat angles P-C4'-P energy: -19.786
tors. eta vs tors. theta energy: -41.405
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: 305
Temperature: 1.000000
Total energy: -541.084842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.084842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.684652 (E_RNA)
where:
Base-Base interactions energy: -379.765
where: short stacking energy: -144.731
Base-Backbone interact. energy: -0.797
local terms energy: -161.122451
where:
bonds (distance) C4'-P energy: -31.404
bonds (distance) P-C4' energy: -35.592
flat angles C4'-P-C4' energy: -33.558
flat angles P-C4'-P energy: -24.463
tors. eta vs tors. theta energy: -36.107
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: 4, replica: 5
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -535.125219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.125219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.254147 (E_RNA)
where:
Base-Base interactions energy: -372.842
where: short stacking energy: -161.461
Base-Backbone interact. energy: -0.672
local terms energy: -161.740140
where:
bonds (distance) C4'-P energy: -26.472
bonds (distance) P-C4' energy: -32.057
flat angles C4'-P-C4' energy: -32.725
flat angles P-C4'-P energy: -22.274
tors. eta vs tors. theta energy: -48.212
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: 5, replica: 2
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -510.895495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.895495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.687010 (E_RNA)
where:
Base-Base interactions energy: -353.573
where: short stacking energy: -144.943
Base-Backbone interact. energy: -0.533
local terms energy: -157.580648
where:
bonds (distance) C4'-P energy: -33.517
bonds (distance) P-C4' energy: -24.601
flat angles C4'-P-C4' energy: -32.479
flat angles P-C4'-P energy: -21.078
tors. eta vs tors. theta energy: -45.906
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: 3
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -495.148309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.148309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.916271 (E_RNA)
where:
Base-Base interactions energy: -341.373
where: short stacking energy: -138.555
Base-Backbone interact. energy: -1.102
local terms energy: -153.441607
where:
bonds (distance) C4'-P energy: -28.238
bonds (distance) P-C4' energy: -32.872
flat angles C4'-P-C4' energy: -30.176
flat angles P-C4'-P energy: -23.325
tors. eta vs tors. theta energy: -38.830
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -491.379966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.379966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.111523 (E_RNA)
where:
Base-Base interactions energy: -348.789
where: short stacking energy: -141.773
Base-Backbone interact. energy: -0.948
local terms energy: -142.374441
where:
bonds (distance) C4'-P energy: -25.126
bonds (distance) P-C4' energy: -26.299
flat angles C4'-P-C4' energy: -34.003
flat angles P-C4'-P energy: -17.493
tors. eta vs tors. theta energy: -39.453
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -471.272507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.272507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.370011 (E_RNA)
where:
Base-Base interactions energy: -323.359
where: short stacking energy: -136.085
Base-Backbone interact. energy: -1.283
local terms energy: -147.728512
where:
bonds (distance) C4'-P energy: -17.691
bonds (distance) P-C4' energy: -31.581
flat angles C4'-P-C4' energy: -32.850
flat angles P-C4'-P energy: -23.801
tors. eta vs tors. theta energy: -41.806
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: 9, replica: 9
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -442.963878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.963878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.567343 (E_RNA)
where:
Base-Base interactions energy: -312.379
where: short stacking energy: -132.012
Base-Backbone interact. energy: -0.484
local terms energy: -130.703989
where:
bonds (distance) C4'-P energy: -26.451
bonds (distance) P-C4' energy: -30.682
flat angles C4'-P-C4' energy: -24.721
flat angles P-C4'-P energy: -11.289
tors. eta vs tors. theta energy: -37.562
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -422.333519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.333519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.505304 (E_RNA)
where:
Base-Base interactions energy: -290.300
where: short stacking energy: -102.944
Base-Backbone interact. energy: 3.954
local terms energy: -137.159123
where:
bonds (distance) C4'-P energy: -30.623
bonds (distance) P-C4' energy: -30.527
flat angles C4'-P-C4' energy: -33.043
flat angles P-C4'-P energy: -14.042
tors. eta vs tors. theta energy: -28.923
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -561.270358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.270358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.503572 (E_RNA)
where:
Base-Base interactions energy: -394.141
where: short stacking energy: -151.074
Base-Backbone interact. energy: 0.902
local terms energy: -168.264713
where:
bonds (distance) C4'-P energy: -25.477
bonds (distance) P-C4' energy: -38.272
flat angles C4'-P-C4' energy: -35.523
flat angles P-C4'-P energy: -25.913
tors. eta vs tors. theta energy: -43.080
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: 7
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -547.484838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.484838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.738294 (E_RNA)
where:
Base-Base interactions energy: -376.118
where: short stacking energy: -153.107
Base-Backbone interact. energy: 0.496
local terms energy: -172.116184
where:
bonds (distance) C4'-P energy: -35.291
bonds (distance) P-C4' energy: -31.702
flat angles C4'-P-C4' energy: -37.595
flat angles P-C4'-P energy: -21.169
tors. eta vs tors. theta energy: -46.360
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -537.934815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.934815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.978228 (E_RNA)
where:
Base-Base interactions energy: -372.060
where: short stacking energy: -148.009
Base-Backbone interact. energy: -1.451
local terms energy: -164.466437
where:
bonds (distance) C4'-P energy: -28.718
bonds (distance) P-C4' energy: -32.189
flat angles C4'-P-C4' energy: -37.614
flat angles P-C4'-P energy: -21.439
tors. eta vs tors. theta energy: -44.506
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -515.153361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.153361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.499140 (E_RNA)
where:
Base-Base interactions energy: -348.620
where: short stacking energy: -152.738
Base-Backbone interact. energy: -0.361
local terms energy: -167.518373
where:
bonds (distance) C4'-P energy: -31.818
bonds (distance) P-C4' energy: -30.729
flat angles C4'-P-C4' energy: -32.104
flat angles P-C4'-P energy: -24.589
tors. eta vs tors. theta energy: -48.278
Dist. restrs. and SS energy: 1.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -510.957729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.957729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.182972 (E_RNA)
where:
Base-Base interactions energy: -349.888
where: short stacking energy: -147.735
Base-Backbone interact. energy: -0.118
local terms energy: -162.176663
where:
bonds (distance) C4'-P energy: -30.393
bonds (distance) P-C4' energy: -32.674
flat angles C4'-P-C4' energy: -36.690
flat angles P-C4'-P energy: -19.360
tors. eta vs tors. theta energy: -43.058
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -497.084104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.084104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.768660 (E_RNA)
where:
Base-Base interactions energy: -338.008
where: short stacking energy: -128.581
Base-Backbone interact. energy: 1.224
local terms energy: -160.984813
where:
bonds (distance) C4'-P energy: -25.486
bonds (distance) P-C4' energy: -39.017
flat angles C4'-P-C4' energy: -34.228
flat angles P-C4'-P energy: -19.809
tors. eta vs tors. theta energy: -42.445
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -487.979815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.979815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.743315 (E_RNA)
where:
Base-Base interactions energy: -346.550
where: short stacking energy: -138.350
Base-Backbone interact. energy: -1.145
local terms energy: -141.047670
where:
bonds (distance) C4'-P energy: -14.578
bonds (distance) P-C4' energy: -32.133
flat angles C4'-P-C4' energy: -28.992
flat angles P-C4'-P energy: -26.369
tors. eta vs tors. theta energy: -38.975
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -473.195999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.195999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.438948 (E_RNA)
where:
Base-Base interactions energy: -328.432
where: short stacking energy: -121.759
Base-Backbone interact. energy: -1.357
local terms energy: -143.650148
where:
bonds (distance) C4'-P energy: -27.346
bonds (distance) P-C4' energy: -26.218
flat angles C4'-P-C4' energy: -33.718
flat angles P-C4'-P energy: -21.748
tors. eta vs tors. theta energy: -34.620
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -451.651355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.651355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.317082 (E_RNA)
where:
Base-Base interactions energy: -299.873
where: short stacking energy: -114.263
Base-Backbone interact. energy: -0.666
local terms energy: -152.778205
where:
bonds (distance) C4'-P energy: -25.358
bonds (distance) P-C4' energy: -31.427
flat angles C4'-P-C4' energy: -30.860
flat angles P-C4'-P energy: -22.422
tors. eta vs tors. theta energy: -42.712
Dist. restrs. and SS energy: 1.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -428.000277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.000277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.474819 (E_RNA)
where:
Base-Base interactions energy: -302.016
where: short stacking energy: -116.219
Base-Backbone interact. energy: -0.703
local terms energy: -126.756176
where:
bonds (distance) C4'-P energy: -20.508
bonds (distance) P-C4' energy: -28.378
flat angles C4'-P-C4' energy: -29.639
flat angles P-C4'-P energy: -18.174
tors. eta vs tors. theta energy: -30.057
Dist. restrs. and SS energy: 1.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -548.674583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.674583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.524060 (E_RNA)
where:
Base-Base interactions energy: -391.964
where: short stacking energy: -151.252
Base-Backbone interact. energy: 1.548
local terms energy: -159.107714
where:
bonds (distance) C4'-P energy: -30.382
bonds (distance) P-C4' energy: -31.764
flat angles C4'-P-C4' energy: -37.073
flat angles P-C4'-P energy: -14.414
tors. eta vs tors. theta energy: -45.474
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -548.185311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.185311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.544152 (E_RNA)
where:
Base-Base interactions energy: -379.365
where: short stacking energy: -150.004
Base-Backbone interact. energy: -1.066
local terms energy: -168.113193
where:
bonds (distance) C4'-P energy: -32.914
bonds (distance) P-C4' energy: -32.304
flat angles C4'-P-C4' energy: -33.261
flat angles P-C4'-P energy: -26.450
tors. eta vs tors. theta energy: -43.185
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: 3, replica: 7
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -533.775424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.775424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.239214 (E_RNA)
where:
Base-Base interactions energy: -374.310
where: short stacking energy: -145.575
Base-Backbone interact. energy: -0.879
local terms energy: -159.050982
where:
bonds (distance) C4'-P energy: -24.604
bonds (distance) P-C4' energy: -36.660
flat angles C4'-P-C4' energy: -38.997
flat angles P-C4'-P energy: -15.268
tors. eta vs tors. theta energy: -43.522
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -517.578466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.578466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.482403 (E_RNA)
where:
Base-Base interactions energy: -347.937
where: short stacking energy: -149.942
Base-Backbone interact. energy: 0.102
local terms energy: -170.648077
where:
bonds (distance) C4'-P energy: -29.570
bonds (distance) P-C4' energy: -34.138
flat angles C4'-P-C4' energy: -35.437
flat angles P-C4'-P energy: -21.198
tors. eta vs tors. theta energy: -50.306
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: 5, replica: 5
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -514.802939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.802939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.566448 (E_RNA)
where:
Base-Base interactions energy: -357.599
where: short stacking energy: -143.767
Base-Backbone interact. energy: -0.631
local terms energy: -157.336353
where:
bonds (distance) C4'-P energy: -28.528
bonds (distance) P-C4' energy: -30.239
flat angles C4'-P-C4' energy: -28.219
flat angles P-C4'-P energy: -23.853
tors. eta vs tors. theta energy: -46.498
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -500.231141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.231141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.896874 (E_RNA)
where:
Base-Base interactions energy: -353.252
where: short stacking energy: -139.808
Base-Backbone interact. energy: -0.381
local terms energy: -147.263193
where:
bonds (distance) C4'-P energy: -31.461
bonds (distance) P-C4' energy: -31.384
flat angles C4'-P-C4' energy: -30.890
flat angles P-C4'-P energy: -19.556
tors. eta vs tors. theta energy: -33.972
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -490.347542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.347542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.792905 (E_RNA)
where:
Base-Base interactions energy: -334.711
where: short stacking energy: -127.365
Base-Backbone interact. energy: -0.799
local terms energy: -155.283206
where:
bonds (distance) C4'-P energy: -35.524
bonds (distance) P-C4' energy: -28.045
flat angles C4'-P-C4' energy: -29.025
flat angles P-C4'-P energy: -24.834
tors. eta vs tors. theta energy: -37.855
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -508.689524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.689524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.019427 (E_RNA)
where:
Base-Base interactions energy: -347.599
where: short stacking energy: -138.755
Base-Backbone interact. energy: -0.347
local terms energy: -161.072930
where:
bonds (distance) C4'-P energy: -29.735
bonds (distance) P-C4' energy: -33.458
flat angles C4'-P-C4' energy: -30.749
flat angles P-C4'-P energy: -21.777
tors. eta vs tors. theta energy: -45.353
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -476.599642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.599642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.933846 (E_RNA)
where:
Base-Base interactions energy: -321.705
where: short stacking energy: -125.517
Base-Backbone interact. energy: 0.966
local terms energy: -157.193882
where:
bonds (distance) C4'-P energy: -35.018
bonds (distance) P-C4' energy: -30.300
flat angles C4'-P-C4' energy: -34.851
flat angles P-C4'-P energy: -14.822
tors. eta vs tors. theta energy: -42.203
Dist. restrs. and SS energy: 1.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -457.233531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.233531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.441697 (E_RNA)
where:
Base-Base interactions energy: -318.815
where: short stacking energy: -127.371
Base-Backbone interact. energy: -0.176
local terms energy: -139.450984
where:
bonds (distance) C4'-P energy: -33.782
bonds (distance) P-C4' energy: -31.940
flat angles C4'-P-C4' energy: -23.856
flat angles P-C4'-P energy: -16.468
tors. eta vs tors. theta energy: -33.405
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -552.730664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.730664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.104911 (E_RNA)
where:
Base-Base interactions energy: -397.565
where: short stacking energy: -155.624
Base-Backbone interact. energy: -0.400
local terms energy: -155.139552
where:
bonds (distance) C4'-P energy: -28.881
bonds (distance) P-C4' energy: -28.161
flat angles C4'-P-C4' energy: -31.739
flat angles P-C4'-P energy: -21.948
tors. eta vs tors. theta energy: -44.411
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: 308
Temperature: 0.950000
Total energy: -536.725517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.725517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.097671 (E_RNA)
where:
Base-Base interactions energy: -376.411
where: short stacking energy: -143.553
Base-Backbone interact. energy: -2.029
local terms energy: -158.657273
where:
bonds (distance) C4'-P energy: -26.580
bonds (distance) P-C4' energy: -37.316
flat angles C4'-P-C4' energy: -29.920
flat angles P-C4'-P energy: -25.002
tors. eta vs tors. theta energy: -39.840
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: 7
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -528.835379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.835379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.456040 (E_RNA)
where:
Base-Base interactions energy: -364.033
where: short stacking energy: -149.392
Base-Backbone interact. energy: -0.462
local terms energy: -164.961010
where:
bonds (distance) C4'-P energy: -33.381
bonds (distance) P-C4' energy: -30.916
flat angles C4'-P-C4' energy: -34.698
flat angles P-C4'-P energy: -20.777
tors. eta vs tors. theta energy: -45.189
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -521.312785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.312785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.753670 (E_RNA)
where:
Base-Base interactions energy: -350.505
where: short stacking energy: -151.838
Base-Backbone interact. energy: -0.436
local terms energy: -170.812772
where:
bonds (distance) C4'-P energy: -25.111
bonds (distance) P-C4' energy: -32.212
flat angles C4'-P-C4' energy: -37.973
flat angles P-C4'-P energy: -27.178
tors. eta vs tors. theta energy: -48.339
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: 5, replica: 5
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -508.602456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.602456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.072902 (E_RNA)
where:
Base-Base interactions energy: -351.666
where: short stacking energy: -137.909
Base-Backbone interact. energy: 0.076
local terms energy: -157.482979
where:
bonds (distance) C4'-P energy: -34.070
bonds (distance) P-C4' energy: -32.038
flat angles C4'-P-C4' energy: -26.955
flat angles P-C4'-P energy: -25.445
tors. eta vs tors. theta energy: -38.975
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: 6
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -507.532494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.532494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.896838 (E_RNA)
where:
Base-Base interactions energy: -348.252
where: short stacking energy: -139.018
Base-Backbone interact. energy: -0.278
local terms energy: -159.366546
where:
bonds (distance) C4'-P energy: -30.885
bonds (distance) P-C4' energy: -35.330
flat angles C4'-P-C4' energy: -29.561
flat angles P-C4'-P energy: -20.094
tors. eta vs tors. theta energy: -43.497
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: 308
Temperature: 1.200000
Total energy: -468.644580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.644580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.491626 (E_RNA)
where:
Base-Base interactions energy: -337.118
where: short stacking energy: -147.311
Base-Backbone interact. energy: 0.911
local terms energy: -133.284535
where:
bonds (distance) C4'-P energy: -15.551
bonds (distance) P-C4' energy: -28.983
flat angles C4'-P-C4' energy: -31.839
flat angles P-C4'-P energy: -20.022
tors. eta vs tors. theta energy: -36.889
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: 8, replica: 3
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -475.608590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.608590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.387463 (E_RNA)
where:
Base-Base interactions energy: -339.168
where: short stacking energy: -141.987
Base-Backbone interact. energy: -0.410
local terms energy: -136.809357
where:
bonds (distance) C4'-P energy: -19.725
bonds (distance) P-C4' energy: -26.902
flat angles C4'-P-C4' energy: -32.092
flat angles P-C4'-P energy: -18.271
tors. eta vs tors. theta energy: -39.820
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: 10
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -457.216594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.216594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.770441 (E_RNA)
where:
Base-Base interactions energy: -322.946
where: short stacking energy: -137.400
Base-Backbone interact. energy: -0.733
local terms energy: -134.090729
where:
bonds (distance) C4'-P energy: -25.925
bonds (distance) P-C4' energy: -22.699
flat angles C4'-P-C4' energy: -27.519
flat angles P-C4'-P energy: -16.125
tors. eta vs tors. theta energy: -41.822
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -451.737098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.737098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.719653 (E_RNA)
where:
Base-Base interactions energy: -311.419
where: short stacking energy: -125.952
Base-Backbone interact. energy: -0.539
local terms energy: -140.761580
where:
bonds (distance) C4'-P energy: -27.747
bonds (distance) P-C4' energy: -32.212
flat angles C4'-P-C4' energy: -31.332
flat angles P-C4'-P energy: -16.851
tors. eta vs tors. theta energy: -32.619
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -571.052313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.052313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.880970 (E_RNA)
where:
Base-Base interactions energy: -405.840
where: short stacking energy: -156.389
Base-Backbone interact. energy: 1.401
local terms energy: -167.442234
where:
bonds (distance) C4'-P energy: -26.837
bonds (distance) P-C4' energy: -37.272
flat angles C4'-P-C4' energy: -38.605
flat angles P-C4'-P energy: -19.310
tors. eta vs tors. theta energy: -45.418
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: 7
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -545.202507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.202507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.834676 (E_RNA)
where:
Base-Base interactions energy: -379.576
where: short stacking energy: -148.295
Base-Backbone interact. energy: 0.561
local terms energy: -166.819420
where:
bonds (distance) C4'-P energy: -35.737
bonds (distance) P-C4' energy: -29.639
flat angles C4'-P-C4' energy: -37.069
flat angles P-C4'-P energy: -24.179
tors. eta vs tors. theta energy: -40.195
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: 3, replica: 1
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -525.015440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.015440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.205525 (E_RNA)
where:
Base-Base interactions energy: -359.928
where: short stacking energy: -139.878
Base-Backbone interact. energy: -1.416
local terms energy: -163.861389
where:
bonds (distance) C4'-P energy: -38.355
bonds (distance) P-C4' energy: -35.282
flat angles C4'-P-C4' energy: -31.034
flat angles P-C4'-P energy: -18.965
tors. eta vs tors. theta energy: -40.224
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -512.805909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.805909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.096049 (E_RNA)
where:
Base-Base interactions energy: -355.460
where: short stacking energy: -151.925
Base-Backbone interact. energy: -0.244
local terms energy: -157.391915
where:
bonds (distance) C4'-P energy: -26.727
bonds (distance) P-C4' energy: -33.840
flat angles C4'-P-C4' energy: -26.430
flat angles P-C4'-P energy: -22.157
tors. eta vs tors. theta energy: -48.238
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -518.141091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.141091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.743413 (E_RNA)
where:
Base-Base interactions energy: -364.406
where: short stacking energy: -151.608
Base-Backbone interact. energy: 3.588
local terms energy: -157.925701
where:
bonds (distance) C4'-P energy: -33.263
bonds (distance) P-C4' energy: -26.858
flat angles C4'-P-C4' energy: -34.742
flat angles P-C4'-P energy: -19.208
tors. eta vs tors. theta energy: -43.855
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -486.601211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.601211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.163183 (E_RNA)
where:
Base-Base interactions energy: -331.734
where: short stacking energy: -125.040
Base-Backbone interact. energy: -0.733
local terms energy: -154.696639
where:
bonds (distance) C4'-P energy: -31.514
bonds (distance) P-C4' energy: -31.467
flat angles C4'-P-C4' energy: -35.978
flat angles P-C4'-P energy: -21.226
tors. eta vs tors. theta energy: -34.512
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: 9
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -478.304503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.304503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.689508 (E_RNA)
where:
Base-Base interactions energy: -327.572
where: short stacking energy: -122.427
Base-Backbone interact. energy: -0.352
local terms energy: -150.765730
where:
bonds (distance) C4'-P energy: -25.883
bonds (distance) P-C4' energy: -31.442
flat angles C4'-P-C4' energy: -21.616
flat angles P-C4'-P energy: -25.264
tors. eta vs tors. theta energy: -46.561
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: 8, replica: 10
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -480.411688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.411688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.355464 (E_RNA)
where:
Base-Base interactions energy: -334.741
where: short stacking energy: -134.806
Base-Backbone interact. energy: 0.114
local terms energy: -146.728312
where:
bonds (distance) C4'-P energy: -28.501
bonds (distance) P-C4' energy: -29.806
flat angles C4'-P-C4' energy: -32.717
flat angles P-C4'-P energy: -16.363
tors. eta vs tors. theta energy: -39.342
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: 3
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -460.128193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.128193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.583790 (E_RNA)
where:
Base-Base interactions energy: -319.250
where: short stacking energy: -129.446
Base-Backbone interact. energy: -1.063
local terms energy: -140.270734
where:
bonds (distance) C4'-P energy: -30.364
bonds (distance) P-C4' energy: -28.289
flat angles C4'-P-C4' energy: -30.743
flat angles P-C4'-P energy: -13.616
tors. eta vs tors. theta energy: -37.258
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: 10, replica: 4
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -440.480378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.480378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.076256 (E_RNA)
where:
Base-Base interactions energy: -324.257
where: short stacking energy: -126.246
Base-Backbone interact. energy: -0.153
local terms energy: -116.665540
where:
bonds (distance) C4'-P energy: -21.712
bonds (distance) P-C4' energy: -14.980
flat angles C4'-P-C4' energy: -26.447
flat angles P-C4'-P energy: -18.050
tors. eta vs tors. theta energy: -35.476
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -567.058887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.058887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.737087 (E_RNA)
where:
Base-Base interactions energy: -399.820
where: short stacking energy: -155.162
Base-Backbone interact. energy: -1.273
local terms energy: -166.644352
where:
bonds (distance) C4'-P energy: -34.368
bonds (distance) P-C4' energy: -36.436
flat angles C4'-P-C4' energy: -36.589
flat angles P-C4'-P energy: -16.114
tors. eta vs tors. theta energy: -43.137
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -557.122804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.122804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.607359 (E_RNA)
where:
Base-Base interactions energy: -392.866
where: short stacking energy: -160.008
Base-Backbone interact. energy: -0.385
local terms energy: -164.356755
where:
bonds (distance) C4'-P energy: -27.943
bonds (distance) P-C4' energy: -32.010
flat angles C4'-P-C4' energy: -32.144
flat angles P-C4'-P energy: -24.502
tors. eta vs tors. theta energy: -47.758
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -519.236962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.236962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.795490 (E_RNA)
where:
Base-Base interactions energy: -357.967
where: short stacking energy: -149.593
Base-Backbone interact. energy: -0.156
local terms energy: -161.672905
where:
bonds (distance) C4'-P energy: -30.731
bonds (distance) P-C4' energy: -30.901
flat angles C4'-P-C4' energy: -36.691
flat angles P-C4'-P energy: -19.608
tors. eta vs tors. theta energy: -43.742
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: 1
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -500.142507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.142507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.958439 (E_RNA)
where:
Base-Base interactions energy: -338.579
where: short stacking energy: -139.246
Base-Backbone interact. energy: -0.225
local terms energy: -162.154465
where:
bonds (distance) C4'-P energy: -32.956
bonds (distance) P-C4' energy: -34.825
flat angles C4'-P-C4' energy: -31.977
flat angles P-C4'-P energy: -21.573
tors. eta vs tors. theta energy: -40.824
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: 6
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -503.152586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.152586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.237461 (E_RNA)
where:
Base-Base interactions energy: -347.158
where: short stacking energy: -127.755
Base-Backbone interact. energy: 0.142
local terms energy: -156.221107
where:
bonds (distance) C4'-P energy: -30.226
bonds (distance) P-C4' energy: -29.485
flat angles C4'-P-C4' energy: -34.924
flat angles P-C4'-P energy: -26.586
tors. eta vs tors. theta energy: -35.000
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: 5
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -504.603311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.603311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.169116 (E_RNA)
where:
Base-Base interactions energy: -343.548
where: short stacking energy: -129.425
Base-Backbone interact. energy: -0.995
local terms energy: -160.625964
where:
bonds (distance) C4'-P energy: -29.251
bonds (distance) P-C4' energy: -25.221
flat angles C4'-P-C4' energy: -38.179
flat angles P-C4'-P energy: -27.249
tors. eta vs tors. theta energy: -40.725
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -477.913381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.913381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.615588 (E_RNA)
where:
Base-Base interactions energy: -342.812
where: short stacking energy: -125.745
Base-Backbone interact. energy: 1.401
local terms energy: -137.205115
where:
bonds (distance) C4'-P energy: -23.449
bonds (distance) P-C4' energy: -25.929
flat angles C4'-P-C4' energy: -33.662
flat angles P-C4'-P energy: -18.708
tors. eta vs tors. theta energy: -35.456
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -458.576376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.576376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.589642 (E_RNA)
where:
Base-Base interactions energy: -316.662
where: short stacking energy: -132.530
Base-Backbone interact. energy: -1.515
local terms energy: -141.412045
where:
bonds (distance) C4'-P energy: -27.169
bonds (distance) P-C4' energy: -29.657
flat angles C4'-P-C4' energy: -29.342
flat angles P-C4'-P energy: -16.553
tors. eta vs tors. theta energy: -38.690
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: 4
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -455.197547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.197547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.555068 (E_RNA)
where:
Base-Base interactions energy: -315.311
where: short stacking energy: -128.980
Base-Backbone interact. energy: -0.043
local terms energy: -140.200439
where:
bonds (distance) C4'-P energy: -27.653
bonds (distance) P-C4' energy: -28.001
flat angles C4'-P-C4' energy: -25.065
flat angles P-C4'-P energy: -19.231
tors. eta vs tors. theta energy: -40.250
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -459.458155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.458155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.323693 (E_RNA)
where:
Base-Base interactions energy: -306.421
where: short stacking energy: -116.479
Base-Backbone interact. energy: -0.179
local terms energy: -153.724377
where:
bonds (distance) C4'-P energy: -27.780
bonds (distance) P-C4' energy: -33.312
flat angles C4'-P-C4' energy: -34.109
flat angles P-C4'-P energy: -19.514
tors. eta vs tors. theta energy: -39.008
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -567.437255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.437255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.002699 (E_RNA)
where:
Base-Base interactions energy: -383.026
where: short stacking energy: -147.486
Base-Backbone interact. energy: 0.839
local terms energy: -185.814850
where:
bonds (distance) C4'-P energy: -32.417
bonds (distance) P-C4' energy: -38.170
flat angles C4'-P-C4' energy: -39.079
flat angles P-C4'-P energy: -30.704
tors. eta vs tors. theta energy: -45.445
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -531.861297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.861297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.171665 (E_RNA)
where:
Base-Base interactions energy: -359.661
where: short stacking energy: -153.516
Base-Backbone interact. energy: -0.191
local terms energy: -172.320439
where:
bonds (distance) C4'-P energy: -33.231
bonds (distance) P-C4' energy: -34.838
flat angles C4'-P-C4' energy: -39.633
flat angles P-C4'-P energy: -19.978
tors. eta vs tors. theta energy: -44.640
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -535.861368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.861368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.631830 (E_RNA)
where:
Base-Base interactions energy: -361.504
where: short stacking energy: -143.273
Base-Backbone interact. energy: -0.958
local terms energy: -174.170590
where:
bonds (distance) C4'-P energy: -31.863
bonds (distance) P-C4' energy: -32.552
flat angles C4'-P-C4' energy: -37.088
flat angles P-C4'-P energy: -24.279
tors. eta vs tors. theta energy: -48.389
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: 4, replica: 6
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -532.446932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.446932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.309346 (E_RNA)
where:
Base-Base interactions energy: -374.819
where: short stacking energy: -146.150
Base-Backbone interact. energy: -0.354
local terms energy: -158.136872
where:
bonds (distance) C4'-P energy: -28.506
bonds (distance) P-C4' energy: -35.410
flat angles C4'-P-C4' energy: -35.573
flat angles P-C4'-P energy: -12.910
tors. eta vs tors. theta energy: -45.738
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -505.683952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.683952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.209909 (E_RNA)
where:
Base-Base interactions energy: -359.826
where: short stacking energy: -138.544
Base-Backbone interact. energy: -1.650
local terms energy: -144.734398
where:
bonds (distance) C4'-P energy: -24.058
bonds (distance) P-C4' energy: -32.460
flat angles C4'-P-C4' energy: -31.778
flat angles P-C4'-P energy: -19.767
tors. eta vs tors. theta energy: -36.671
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -493.657822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.657822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.423390 (E_RNA)
where:
Base-Base interactions energy: -351.653
where: short stacking energy: -138.283
Base-Backbone interact. energy: 0.555
local terms energy: -143.325871
where:
bonds (distance) C4'-P energy: -20.723
bonds (distance) P-C4' energy: -31.375
flat angles C4'-P-C4' energy: -28.844
flat angles P-C4'-P energy: -20.809
tors. eta vs tors. theta energy: -41.575
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -483.318967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.318967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.451880 (E_RNA)
where:
Base-Base interactions energy: -342.780
where: short stacking energy: -143.409
Base-Backbone interact. energy: -0.341
local terms energy: -141.330668
where:
bonds (distance) C4'-P energy: -27.386
bonds (distance) P-C4' energy: -28.987
flat angles C4'-P-C4' energy: -32.886
flat angles P-C4'-P energy: -16.890
tors. eta vs tors. theta energy: -35.181
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: 4
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -458.890194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.890194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.500697 (E_RNA)
where:
Base-Base interactions energy: -316.885
where: short stacking energy: -126.478
Base-Backbone interact. energy: -0.285
local terms energy: -142.331122
where:
bonds (distance) C4'-P energy: -25.321
bonds (distance) P-C4' energy: -25.637
flat angles C4'-P-C4' energy: -35.406
flat angles P-C4'-P energy: -20.745
tors. eta vs tors. theta energy: -35.223
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: 9
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -454.434017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.434017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.308444 (E_RNA)
where:
Base-Base interactions energy: -315.087
where: short stacking energy: -140.321
Base-Backbone interact. energy: -0.423
local terms energy: -139.799161
where:
bonds (distance) C4'-P energy: -17.950
bonds (distance) P-C4' energy: -32.058
flat angles C4'-P-C4' energy: -30.351
flat angles P-C4'-P energy: -19.786
tors. eta vs tors. theta energy: -39.654
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: 311
Temperature: 1.350000
Total energy: -439.909460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.909460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.044773 (E_RNA)
where:
Base-Base interactions energy: -308.343
where: short stacking energy: -111.259
Base-Backbone interact. energy: -0.570
local terms energy: -132.132257
where:
bonds (distance) C4'-P energy: -31.922
bonds (distance) P-C4' energy: -28.424
flat angles C4'-P-C4' energy: -30.479
flat angles P-C4'-P energy: -17.352
tors. eta vs tors. theta energy: -23.956
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: 7
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -558.280959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.280959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.889447 (E_RNA)
where:
Base-Base interactions energy: -393.993
where: short stacking energy: -147.587
Base-Backbone interact. energy: 1.011
local terms energy: -165.907276
where:
bonds (distance) C4'-P energy: -35.503
bonds (distance) P-C4' energy: -33.035
flat angles C4'-P-C4' energy: -32.242
flat angles P-C4'-P energy: -22.653
tors. eta vs tors. theta energy: -42.475
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: 2
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -536.837078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.837078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.088724 (E_RNA)
where:
Base-Base interactions energy: -371.158
where: short stacking energy: -164.188
Base-Backbone interact. energy: -0.184
local terms energy: -165.746374
where:
bonds (distance) C4'-P energy: -26.161
bonds (distance) P-C4' energy: -34.417
flat angles C4'-P-C4' energy: -34.402
flat angles P-C4'-P energy: -19.908
tors. eta vs tors. theta energy: -50.859
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -513.444447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.444447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.063064 (E_RNA)
where:
Base-Base interactions energy: -345.049
where: short stacking energy: -156.496
Base-Backbone interact. energy: -1.233
local terms energy: -167.780945
where:
bonds (distance) C4'-P energy: -30.075
bonds (distance) P-C4' energy: -39.180
flat angles C4'-P-C4' energy: -34.131
flat angles P-C4'-P energy: -17.085
tors. eta vs tors. theta energy: -47.310
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: 4, replica: 8
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -525.240491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.240491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.542454 (E_RNA)
where:
Base-Base interactions energy: -371.518
where: short stacking energy: -145.463
Base-Backbone interact. energy: -0.504
local terms energy: -153.520502
where:
bonds (distance) C4'-P energy: -27.933
bonds (distance) P-C4' energy: -29.109
flat angles C4'-P-C4' energy: -34.923
flat angles P-C4'-P energy: -20.470
tors. eta vs tors. theta energy: -41.086
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -498.974313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.974313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.208823 (E_RNA)
where:
Base-Base interactions energy: -341.972
where: short stacking energy: -136.129
Base-Backbone interact. energy: 0.940
local terms energy: -159.176799
where:
bonds (distance) C4'-P energy: -30.738
bonds (distance) P-C4' energy: -33.478
flat angles C4'-P-C4' energy: -28.767
flat angles P-C4'-P energy: -24.766
tors. eta vs tors. theta energy: -41.428
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: 6, replica: 5
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -485.678556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.678556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.377404 (E_RNA)
where:
Base-Base interactions energy: -341.691
where: short stacking energy: -141.009
Base-Backbone interact. energy: -0.053
local terms energy: -144.633121
where:
bonds (distance) C4'-P energy: -29.242
bonds (distance) P-C4' energy: -23.001
flat angles C4'-P-C4' energy: -32.667
flat angles P-C4'-P energy: -19.280
tors. eta vs tors. theta energy: -40.443
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: 4
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -481.492977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.492977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.126497 (E_RNA)
where:
Base-Base interactions energy: -326.093
where: short stacking energy: -131.718
Base-Backbone interact. energy: -0.137
local terms energy: -155.896161
where:
bonds (distance) C4'-P energy: -24.940
bonds (distance) P-C4' energy: -35.615
flat angles C4'-P-C4' energy: -35.475
flat angles P-C4'-P energy: -19.187
tors. eta vs tors. theta energy: -40.680
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -469.626599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.626599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.078482 (E_RNA)
where:
Base-Base interactions energy: -311.477
where: short stacking energy: -130.789
Base-Backbone interact. energy: 0.250
local terms energy: -159.852300
where:
bonds (distance) C4'-P energy: -33.130
bonds (distance) P-C4' energy: -28.949
flat angles C4'-P-C4' energy: -38.938
flat angles P-C4'-P energy: -18.616
tors. eta vs tors. theta energy: -40.219
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -465.858356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.858356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.229730 (E_RNA)
where:
Base-Base interactions energy: -329.531
where: short stacking energy: -132.784
Base-Backbone interact. energy: 0.444
local terms energy: -137.143238
where:
bonds (distance) C4'-P energy: -23.020
bonds (distance) P-C4' energy: -27.451
flat angles C4'-P-C4' energy: -26.378
flat angles P-C4'-P energy: -20.609
tors. eta vs tors. theta energy: -39.686
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -441.779999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.779999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.360310 (E_RNA)
where:
Base-Base interactions energy: -310.669
where: short stacking energy: -118.081
Base-Backbone interact. energy: -0.372
local terms energy: -131.319751
where:
bonds (distance) C4'-P energy: -23.916
bonds (distance) P-C4' energy: -31.527
flat angles C4'-P-C4' energy: -25.916
flat angles P-C4'-P energy: -14.211
tors. eta vs tors. theta energy: -35.749
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -554.827157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.827157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.293879 (E_RNA)
where:
Base-Base interactions energy: -380.408
where: short stacking energy: -147.103
Base-Backbone interact. energy: -0.496
local terms energy: -174.390232
where:
bonds (distance) C4'-P energy: -39.504
bonds (distance) P-C4' energy: -32.538
flat angles C4'-P-C4' energy: -36.398
flat angles P-C4'-P energy: -19.818
tors. eta vs tors. theta energy: -46.133
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: 2
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -527.213845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.213845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.536640 (E_RNA)
where:
Base-Base interactions energy: -362.883
where: short stacking energy: -153.549
Base-Backbone interact. energy: -0.590
local terms energy: -164.063624
where:
bonds (distance) C4'-P energy: -30.341
bonds (distance) P-C4' energy: -24.676
flat angles C4'-P-C4' energy: -33.459
flat angles P-C4'-P energy: -27.218
tors. eta vs tors. theta energy: -48.369
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -536.012109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.012109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.221816 (E_RNA)
where:
Base-Base interactions energy: -364.723
where: short stacking energy: -147.664
Base-Backbone interact. energy: -0.111
local terms energy: -171.387641
where:
bonds (distance) C4'-P energy: -33.114
bonds (distance) P-C4' energy: -35.451
flat angles C4'-P-C4' energy: -33.965
flat angles P-C4'-P energy: -26.654
tors. eta vs tors. theta energy: -42.204
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -518.985548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.985548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.190246 (E_RNA)
where:
Base-Base interactions energy: -363.667
where: short stacking energy: -145.959
Base-Backbone interact. energy: 0.022
local terms energy: -156.545769
where:
bonds (distance) C4'-P energy: -24.639
bonds (distance) P-C4' energy: -32.363
flat angles C4'-P-C4' energy: -35.779
flat angles P-C4'-P energy: -18.642
tors. eta vs tors. theta energy: -45.123
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -501.172164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.172164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.329189 (E_RNA)
where:
Base-Base interactions energy: -354.295
where: short stacking energy: -140.238
Base-Backbone interact. energy: -0.903
local terms energy: -146.131385
where:
bonds (distance) C4'-P energy: -27.863
bonds (distance) P-C4' energy: -30.544
flat angles C4'-P-C4' energy: -35.284
flat angles P-C4'-P energy: -18.234
tors. eta vs tors. theta energy: -34.206
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: 6, replica: 5
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -479.877206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.877206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.059002 (E_RNA)
where:
Base-Base interactions energy: -332.846
where: short stacking energy: -125.225
Base-Backbone interact. energy: -0.538
local terms energy: -147.674127
where:
bonds (distance) C4'-P energy: -29.903
bonds (distance) P-C4' energy: -28.454
flat angles C4'-P-C4' energy: -36.074
flat angles P-C4'-P energy: -16.386
tors. eta vs tors. theta energy: -36.857
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: 7, replica: 4
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -460.676259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.676259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.424461 (E_RNA)
where:
Base-Base interactions energy: -323.725
where: short stacking energy: -126.361
Base-Backbone interact. energy: -0.782
local terms energy: -136.917514
where:
bonds (distance) C4'-P energy: -27.404
bonds (distance) P-C4' energy: -20.138
flat angles C4'-P-C4' energy: -36.791
flat angles P-C4'-P energy: -15.218
tors. eta vs tors. theta energy: -37.367
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: 8, replica: 3
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -473.853029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.853029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.607159 (E_RNA)
where:
Base-Base interactions energy: -328.774
where: short stacking energy: -132.388
Base-Backbone interact. energy: -0.143
local terms energy: -146.690840
where:
bonds (distance) C4'-P energy: -24.280
bonds (distance) P-C4' energy: -31.664
flat angles C4'-P-C4' energy: -31.515
flat angles P-C4'-P energy: -18.681
tors. eta vs tors. theta energy: -40.550
Dist. restrs. and SS energy: 1.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -456.147611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.147611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.962415 (E_RNA)
where:
Base-Base interactions energy: -322.884
where: short stacking energy: -133.576
Base-Backbone interact. energy: 1.492
local terms energy: -135.570127
where:
bonds (distance) C4'-P energy: -23.354
bonds (distance) P-C4' energy: -30.778
flat angles C4'-P-C4' energy: -30.148
flat angles P-C4'-P energy: -17.847
tors. eta vs tors. theta energy: -33.443
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -437.189249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.189249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.034827 (E_RNA)
where:
Base-Base interactions energy: -307.793
where: short stacking energy: -121.650
Base-Backbone interact. energy: -0.479
local terms energy: -129.763167
where:
bonds (distance) C4'-P energy: -16.998
bonds (distance) P-C4' energy: -29.204
flat angles C4'-P-C4' energy: -30.933
flat angles P-C4'-P energy: -19.177
tors. eta vs tors. theta energy: -33.451
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -550.390458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.390458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.667869 (E_RNA)
where:
Base-Base interactions energy: -384.838
where: short stacking energy: -161.186
Base-Backbone interact. energy: 3.030
local terms energy: -168.859573
where:
bonds (distance) C4'-P energy: -34.377
bonds (distance) P-C4' energy: -27.809
flat angles C4'-P-C4' energy: -34.433
flat angles P-C4'-P energy: -25.221
tors. eta vs tors. theta energy: -47.018
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: 2
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -548.629250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.629250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.136228 (E_RNA)
where:
Base-Base interactions energy: -362.489
where: short stacking energy: -150.920
Base-Backbone interact. energy: -0.624
local terms energy: -186.022687
where:
bonds (distance) C4'-P energy: -37.985
bonds (distance) P-C4' energy: -29.434
flat angles C4'-P-C4' energy: -38.336
flat angles P-C4'-P energy: -31.882
tors. eta vs tors. theta energy: -48.385
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -538.374171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.374171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.290448 (E_RNA)
where:
Base-Base interactions energy: -375.242
where: short stacking energy: -150.704
Base-Backbone interact. energy: 0.001
local terms energy: -164.049360
where:
bonds (distance) C4'-P energy: -34.023
bonds (distance) P-C4' energy: -27.229
flat angles C4'-P-C4' energy: -36.554
flat angles P-C4'-P energy: -27.149
tors. eta vs tors. theta energy: -39.094
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -522.834976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.834976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.547932 (E_RNA)
where:
Base-Base interactions energy: -365.692
where: short stacking energy: -150.605
Base-Backbone interact. energy: -0.373
local terms energy: -157.482766
where:
bonds (distance) C4'-P energy: -31.626
bonds (distance) P-C4' energy: -26.648
flat angles C4'-P-C4' energy: -34.163
flat angles P-C4'-P energy: -25.273
tors. eta vs tors. theta energy: -39.773
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: 1
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -477.955070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.955070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.652052 (E_RNA)
where:
Base-Base interactions energy: -326.441
where: short stacking energy: -122.650
Base-Backbone interact. energy: -1.144
local terms energy: -151.066097
where:
bonds (distance) C4'-P energy: -27.860
bonds (distance) P-C4' energy: -24.651
flat angles C4'-P-C4' energy: -35.759
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -38.058
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: 5
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -464.598642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.598642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.845989 (E_RNA)
where:
Base-Base interactions energy: -323.600
where: short stacking energy: -119.332
Base-Backbone interact. energy: -0.623
local terms energy: -140.622684
where:
bonds (distance) C4'-P energy: -30.014
bonds (distance) P-C4' energy: -27.773
flat angles C4'-P-C4' energy: -26.376
flat angles P-C4'-P energy: -24.829
tors. eta vs tors. theta energy: -31.631
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -474.904636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.904636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.186736 (E_RNA)
where:
Base-Base interactions energy: -333.404
where: short stacking energy: -121.398
Base-Backbone interact. energy: -1.502
local terms energy: -140.280939
where:
bonds (distance) C4'-P energy: -22.415
bonds (distance) P-C4' energy: -31.854
flat angles C4'-P-C4' energy: -31.345
flat angles P-C4'-P energy: -19.181
tors. eta vs tors. theta energy: -35.485
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: 8, replica: 4
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -459.556073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.556073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.671207 (E_RNA)
where:
Base-Base interactions energy: -308.394
where: short stacking energy: -128.753
Base-Backbone interact. energy: -0.328
local terms energy: -151.949445
where:
bonds (distance) C4'-P energy: -30.235
bonds (distance) P-C4' energy: -29.223
flat angles C4'-P-C4' energy: -31.004
flat angles P-C4'-P energy: -23.704
tors. eta vs tors. theta energy: -37.783
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -440.555453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.555453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.239580 (E_RNA)
where:
Base-Base interactions energy: -322.412
where: short stacking energy: -126.482
Base-Backbone interact. energy: 0.080
local terms energy: -118.908371
where:
bonds (distance) C4'-P energy: -16.349
bonds (distance) P-C4' energy: -24.491
flat angles C4'-P-C4' energy: -27.414
flat angles P-C4'-P energy: -15.697
tors. eta vs tors. theta energy: -34.958
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -449.587559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.587559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.290607 (E_RNA)
where:
Base-Base interactions energy: -317.218
where: short stacking energy: -119.525
Base-Backbone interact. energy: -0.507
local terms energy: -133.565169
where:
bonds (distance) C4'-P energy: -27.715
bonds (distance) P-C4' energy: -23.268
flat angles C4'-P-C4' energy: -31.818
flat angles P-C4'-P energy: -16.672
tors. eta vs tors. theta energy: -34.092
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: 7
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -554.939207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.939207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.403322 (E_RNA)
where:
Base-Base interactions energy: -375.417
where: short stacking energy: -158.647
Base-Backbone interact. energy: -0.143
local terms energy: -179.842590
where:
bonds (distance) C4'-P energy: -31.502
bonds (distance) P-C4' energy: -35.884
flat angles C4'-P-C4' energy: -40.335
flat angles P-C4'-P energy: -24.277
tors. eta vs tors. theta energy: -47.844
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -550.232655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.232655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.469217 (E_RNA)
where:
Base-Base interactions energy: -376.899
where: short stacking energy: -163.713
Base-Backbone interact. energy: -1.781
local terms energy: -171.789464
where:
bonds (distance) C4'-P energy: -25.622
bonds (distance) P-C4' energy: -39.758
flat angles C4'-P-C4' energy: -34.800
flat angles P-C4'-P energy: -21.759
tors. eta vs tors. theta energy: -49.850
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -537.712954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.712954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.996949 (E_RNA)
where:
Base-Base interactions energy: -371.438
where: short stacking energy: -139.996
Base-Backbone interact. energy: 1.656
local terms energy: -168.214751
where:
bonds (distance) C4'-P energy: -33.976
bonds (distance) P-C4' energy: -29.815
flat angles C4'-P-C4' energy: -34.780
flat angles P-C4'-P energy: -26.949
tors. eta vs tors. theta energy: -42.695
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: 8
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -540.309617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.309617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.791404 (E_RNA)
where:
Base-Base interactions energy: -368.285
where: short stacking energy: -137.654
Base-Backbone interact. energy: -0.460
local terms energy: -172.046016
where:
bonds (distance) C4'-P energy: -35.528
bonds (distance) P-C4' energy: -29.635
flat angles C4'-P-C4' energy: -30.963
flat angles P-C4'-P energy: -26.617
tors. eta vs tors. theta energy: -49.304
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -496.270036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.270036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.474661 (E_RNA)
where:
Base-Base interactions energy: -339.861
where: short stacking energy: -138.406
Base-Backbone interact. energy: -0.501
local terms energy: -157.112708
where:
bonds (distance) C4'-P energy: -27.691
bonds (distance) P-C4' energy: -33.775
flat angles C4'-P-C4' energy: -30.073
flat angles P-C4'-P energy: -26.589
tors. eta vs tors. theta energy: -38.985
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -503.049352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.049352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.260968 (E_RNA)
where:
Base-Base interactions energy: -343.055
where: short stacking energy: -138.496
Base-Backbone interact. energy: -0.619
local terms energy: -159.586106
where:
bonds (distance) C4'-P energy: -30.201
bonds (distance) P-C4' energy: -30.662
flat angles C4'-P-C4' energy: -32.610
flat angles P-C4'-P energy: -22.571
tors. eta vs tors. theta energy: -43.542
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: 7, replica: 5
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -465.858371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.858371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.964905 (E_RNA)
where:
Base-Base interactions energy: -324.771
where: short stacking energy: -122.377
Base-Backbone interact. energy: -0.085
local terms energy: -141.109587
where:
bonds (distance) C4'-P energy: -24.871
bonds (distance) P-C4' energy: -30.401
flat angles C4'-P-C4' energy: -35.273
flat angles P-C4'-P energy: -20.705
tors. eta vs tors. theta energy: -29.859
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: 8, replica: 9
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -477.190589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.190589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.594307 (E_RNA)
where:
Base-Base interactions energy: -338.563
where: short stacking energy: -131.830
Base-Backbone interact. energy: -0.668
local terms energy: -138.363489
where:
bonds (distance) C4'-P energy: -20.499
bonds (distance) P-C4' energy: -27.213
flat angles C4'-P-C4' energy: -27.778
flat angles P-C4'-P energy: -24.752
tors. eta vs tors. theta energy: -38.122
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: 4
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -445.277090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.277090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.359505 (E_RNA)
where:
Base-Base interactions energy: -313.138
where: short stacking energy: -129.157
Base-Backbone interact. energy: -0.199
local terms energy: -133.022771
where:
bonds (distance) C4'-P energy: -25.270
bonds (distance) P-C4' energy: -27.841
flat angles C4'-P-C4' energy: -30.769
flat angles P-C4'-P energy: -19.876
tors. eta vs tors. theta energy: -29.266
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: 10, replica: 10
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -454.709243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.709243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.074826 (E_RNA)
where:
Base-Base interactions energy: -304.645
where: short stacking energy: -115.629
Base-Backbone interact. energy: -0.409
local terms energy: -150.020527
where:
bonds (distance) C4'-P energy: -36.019
bonds (distance) P-C4' energy: -30.651
flat angles C4'-P-C4' energy: -30.633
flat angles P-C4'-P energy: -19.627
tors. eta vs tors. theta energy: -33.091
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: 2
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -554.432781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.432781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.962418 (E_RNA)
where:
Base-Base interactions energy: -384.997
where: short stacking energy: -157.292
Base-Backbone interact. energy: -0.234
local terms energy: -169.730901
where:
bonds (distance) C4'-P energy: -29.294
bonds (distance) P-C4' energy: -35.310
flat angles C4'-P-C4' energy: -34.413
flat angles P-C4'-P energy: -25.912
tors. eta vs tors. theta energy: -44.801
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: 316
Temperature: 0.950000
Total energy: -542.271282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.271282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.463139 (E_RNA)
where:
Base-Base interactions energy: -363.318
where: short stacking energy: -138.943
Base-Backbone interact. energy: -0.558
local terms energy: -178.587200
where:
bonds (distance) C4'-P energy: -36.791
bonds (distance) P-C4' energy: -34.934
flat angles C4'-P-C4' energy: -37.359
flat angles P-C4'-P energy: -21.812
tors. eta vs tors. theta energy: -47.692
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: 6
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -545.154332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.154332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.918574 (E_RNA)
where:
Base-Base interactions energy: -374.337
where: short stacking energy: -155.349
Base-Backbone interact. energy: -0.560
local terms energy: -171.021347
where:
bonds (distance) C4'-P energy: -33.418
bonds (distance) P-C4' energy: -35.183
flat angles C4'-P-C4' energy: -36.652
flat angles P-C4'-P energy: -19.598
tors. eta vs tors. theta energy: -46.171
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: 8
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -535.141520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.141520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.391358 (E_RNA)
where:
Base-Base interactions energy: -377.897
where: short stacking energy: -154.601
Base-Backbone interact. energy: 1.538
local terms energy: -159.032431
where:
bonds (distance) C4'-P energy: -28.891
bonds (distance) P-C4' energy: -36.313
flat angles C4'-P-C4' energy: -31.571
flat angles P-C4'-P energy: -19.698
tors. eta vs tors. theta energy: -42.559
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -491.932863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.932863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.414561 (E_RNA)
where:
Base-Base interactions energy: -346.100
where: short stacking energy: -146.102
Base-Backbone interact. energy: -0.767
local terms energy: -146.547487
where:
bonds (distance) C4'-P energy: -31.254
bonds (distance) P-C4' energy: -26.166
flat angles C4'-P-C4' energy: -32.787
flat angles P-C4'-P energy: -17.236
tors. eta vs tors. theta energy: -39.105
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: 6, replica: 3
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -492.191279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.191279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.347701 (E_RNA)
where:
Base-Base interactions energy: -351.298
where: short stacking energy: -130.273
Base-Backbone interact. energy: 0.765
local terms energy: -141.815358
where:
bonds (distance) C4'-P energy: -25.609
bonds (distance) P-C4' energy: -27.828
flat angles C4'-P-C4' energy: -33.763
flat angles P-C4'-P energy: -17.635
tors. eta vs tors. theta energy: -36.980
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -492.601390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.601390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.372832 (E_RNA)
where:
Base-Base interactions energy: -333.732
where: short stacking energy: -128.220
Base-Backbone interact. energy: -0.357
local terms energy: -159.283556
where:
bonds (distance) C4'-P energy: -25.362
bonds (distance) P-C4' energy: -35.193
flat angles C4'-P-C4' energy: -39.233
flat angles P-C4'-P energy: -18.233
tors. eta vs tors. theta energy: -41.262
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: 316
Temperature: 1.250000
Total energy: -432.994715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.994715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.928057 (E_RNA)
where:
Base-Base interactions energy: -310.727
where: short stacking energy: -115.674
Base-Backbone interact. energy: -0.304
local terms energy: -123.896478
where:
bonds (distance) C4'-P energy: -24.564
bonds (distance) P-C4' energy: -27.792
flat angles C4'-P-C4' energy: -27.122
flat angles P-C4'-P energy: -19.343
tors. eta vs tors. theta energy: -25.075
Dist. restrs. and SS energy: 1.933 (S_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: 316
Temperature: 1.300000
Total energy: -452.073370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.073370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.724440 (E_RNA)
where:
Base-Base interactions energy: -307.619
where: short stacking energy: -126.496
Base-Backbone interact. energy: -0.449
local terms energy: -144.656336
where:
bonds (distance) C4'-P energy: -28.137
bonds (distance) P-C4' energy: -31.414
flat angles C4'-P-C4' energy: -25.018
flat angles P-C4'-P energy: -20.089
tors. eta vs tors. theta energy: -39.997
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -446.466555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.466555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.593239 (E_RNA)
where:
Base-Base interactions energy: -321.840
where: short stacking energy: -127.004
Base-Backbone interact. energy: -0.344
local terms energy: -125.409007
where:
bonds (distance) C4'-P energy: -22.079
bonds (distance) P-C4' energy: -27.358
flat angles C4'-P-C4' energy: -26.636
flat angles P-C4'-P energy: -19.563
tors. eta vs tors. theta energy: -29.773
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: 1, replica: 2
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -552.055948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.055948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.460149 (E_RNA)
where:
Base-Base interactions energy: -377.779
where: short stacking energy: -161.138
Base-Backbone interact. energy: -0.676
local terms energy: -174.005292
where:
bonds (distance) C4'-P energy: -28.294
bonds (distance) P-C4' energy: -33.497
flat angles C4'-P-C4' energy: -36.920
flat angles P-C4'-P energy: -27.746
tors. eta vs tors. theta energy: -47.549
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: 317
Temperature: 0.950000
Total energy: -544.230132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.230132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.879933 (E_RNA)
where:
Base-Base interactions energy: -375.430
where: short stacking energy: -159.874
Base-Backbone interact. energy: -0.205
local terms energy: -169.245133
where:
bonds (distance) C4'-P energy: -30.570
bonds (distance) P-C4' energy: -29.000
flat angles C4'-P-C4' energy: -37.997
flat angles P-C4'-P energy: -24.661
tors. eta vs tors. theta energy: -47.016
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -527.736238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.736238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.011990 (E_RNA)
where:
Base-Base interactions energy: -368.266
where: short stacking energy: -152.033
Base-Backbone interact. energy: -0.414
local terms energy: -159.332736
where:
bonds (distance) C4'-P energy: -26.612
bonds (distance) P-C4' energy: -29.972
flat angles C4'-P-C4' energy: -30.829
flat angles P-C4'-P energy: -22.232
tors. eta vs tors. theta energy: -49.688
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -530.352223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.352223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.984394 (E_RNA)
where:
Base-Base interactions energy: -372.251
where: short stacking energy: -148.834
Base-Backbone interact. energy: -0.822
local terms energy: -157.911584
where:
bonds (distance) C4'-P energy: -32.335
bonds (distance) P-C4' energy: -32.093
flat angles C4'-P-C4' energy: -35.298
flat angles P-C4'-P energy: -14.372
tors. eta vs tors. theta energy: -43.814
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: 317
Temperature: 1.100000
Total energy: -490.563247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.563247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.047741 (E_RNA)
where:
Base-Base interactions energy: -335.213
where: short stacking energy: -137.625
Base-Backbone interact. energy: -0.124
local terms energy: -155.710320
where:
bonds (distance) C4'-P energy: -27.106
bonds (distance) P-C4' energy: -31.211
flat angles C4'-P-C4' energy: -34.036
flat angles P-C4'-P energy: -22.717
tors. eta vs tors. theta energy: -40.640
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -486.814273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.814273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.469984 (E_RNA)
where:
Base-Base interactions energy: -340.467
where: short stacking energy: -142.902
Base-Backbone interact. energy: -0.115
local terms energy: -146.888056
where:
bonds (distance) C4'-P energy: -20.973
bonds (distance) P-C4' energy: -31.223
flat angles C4'-P-C4' energy: -31.046
flat angles P-C4'-P energy: -19.542
tors. eta vs tors. theta energy: -44.104
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: 7, replica: 3
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -482.760272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.760272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.789913 (E_RNA)
where:
Base-Base interactions energy: -339.291
where: short stacking energy: -131.565
Base-Backbone interact. energy: -0.596
local terms energy: -143.902741
where:
bonds (distance) C4'-P energy: -34.704
bonds (distance) P-C4' energy: -31.245
flat angles C4'-P-C4' energy: -27.970
flat angles P-C4'-P energy: -16.586
tors. eta vs tors. theta energy: -33.397
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: 8, replica: 4
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -447.089151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.089151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.487820 (E_RNA)
where:
Base-Base interactions energy: -305.780
where: short stacking energy: -116.420
Base-Backbone interact. energy: -0.380
local terms energy: -141.327432
where:
bonds (distance) C4'-P energy: -34.609
bonds (distance) P-C4' energy: -27.049
flat angles C4'-P-C4' energy: -33.344
flat angles P-C4'-P energy: -18.537
tors. eta vs tors. theta energy: -27.789
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: 9, replica: 5
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -443.062091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.062091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.947394 (E_RNA)
where:
Base-Base interactions energy: -304.520
where: short stacking energy: -118.524
Base-Backbone interact. energy: 0.298
local terms energy: -139.725232
where:
bonds (distance) C4'-P energy: -26.528
bonds (distance) P-C4' energy: -29.274
flat angles C4'-P-C4' energy: -30.138
flat angles P-C4'-P energy: -22.626
tors. eta vs tors. theta energy: -31.159
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -436.182498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.182498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.261531 (E_RNA)
where:
Base-Base interactions energy: -304.113
where: short stacking energy: -119.311
Base-Backbone interact. energy: -0.521
local terms energy: -132.627790
where:
bonds (distance) C4'-P energy: -17.107
bonds (distance) P-C4' energy: -29.816
flat angles C4'-P-C4' energy: -37.209
flat angles P-C4'-P energy: -14.397
tors. eta vs tors. theta energy: -34.099
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -553.940102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.940102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.699138 (E_RNA)
where:
Base-Base interactions energy: -379.984
where: short stacking energy: -149.903
Base-Backbone interact. energy: -0.791
local terms energy: -173.923818
where:
bonds (distance) C4'-P energy: -33.837
bonds (distance) P-C4' energy: -37.481
flat angles C4'-P-C4' energy: -34.335
flat angles P-C4'-P energy: -20.567
tors. eta vs tors. theta energy: -47.704
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: 2, replica: 2
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -561.803424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.803424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.258915 (E_RNA)
where:
Base-Base interactions energy: -398.418
where: short stacking energy: -159.300
Base-Backbone interact. energy: -0.359
local terms energy: -163.481863
where:
bonds (distance) C4'-P energy: -33.267
bonds (distance) P-C4' energy: -31.016
flat angles C4'-P-C4' energy: -38.031
flat angles P-C4'-P energy: -18.788
tors. eta vs tors. theta energy: -42.379
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: 8
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -533.151500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.151500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.567032 (E_RNA)
where:
Base-Base interactions energy: -358.456
where: short stacking energy: -145.477
Base-Backbone interact. energy: -0.208
local terms energy: -174.902336
where:
bonds (distance) C4'-P energy: -34.248
bonds (distance) P-C4' energy: -30.266
flat angles C4'-P-C4' energy: -35.771
flat angles P-C4'-P energy: -26.162
tors. eta vs tors. theta energy: -48.454
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -515.139909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.139909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.467804 (E_RNA)
where:
Base-Base interactions energy: -351.750
where: short stacking energy: -134.595
Base-Backbone interact. energy: 0.004
local terms energy: -163.721699
where:
bonds (distance) C4'-P energy: -31.346
bonds (distance) P-C4' energy: -32.220
flat angles C4'-P-C4' energy: -34.512
flat angles P-C4'-P energy: -23.609
tors. eta vs tors. theta energy: -42.036
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: 1
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -504.385392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.385392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.109384 (E_RNA)
where:
Base-Base interactions energy: -334.271
where: short stacking energy: -140.833
Base-Backbone interact. energy: -1.275
local terms energy: -169.562861
where:
bonds (distance) C4'-P energy: -35.784
bonds (distance) P-C4' energy: -37.793
flat angles C4'-P-C4' energy: -33.681
flat angles P-C4'-P energy: -23.456
tors. eta vs tors. theta energy: -38.848
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: 9
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -475.545005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.545005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.102171 (E_RNA)
where:
Base-Base interactions energy: -333.915
where: short stacking energy: -127.026
Base-Backbone interact. energy: 0.626
local terms energy: -142.813065
where:
bonds (distance) C4'-P energy: -28.237
bonds (distance) P-C4' energy: -29.002
flat angles C4'-P-C4' energy: -26.506
flat angles P-C4'-P energy: -21.286
tors. eta vs tors. theta energy: -37.783
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -469.108495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.108495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.976816 (E_RNA)
where:
Base-Base interactions energy: -326.787
where: short stacking energy: -135.389
Base-Backbone interact. energy: -1.180
local terms energy: -142.009140
where:
bonds (distance) C4'-P energy: -28.542
bonds (distance) P-C4' energy: -25.602
flat angles C4'-P-C4' energy: -27.992
flat angles P-C4'-P energy: -16.508
tors. eta vs tors. theta energy: -43.365
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -449.975257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.975257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.784587 (E_RNA)
where:
Base-Base interactions energy: -314.139
where: short stacking energy: -113.569
Base-Backbone interact. energy: 3.475
local terms energy: -140.120281
where:
bonds (distance) C4'-P energy: -34.849
bonds (distance) P-C4' energy: -29.537
flat angles C4'-P-C4' energy: -28.015
flat angles P-C4'-P energy: -18.736
tors. eta vs tors. theta energy: -28.984
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: 10
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -459.032210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.032210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.877415 (E_RNA)
where:
Base-Base interactions energy: -317.925
where: short stacking energy: -127.662
Base-Backbone interact. energy: 1.443
local terms energy: -143.395591
where:
bonds (distance) C4'-P energy: -30.313
bonds (distance) P-C4' energy: -25.773
flat angles C4'-P-C4' energy: -29.514
flat angles P-C4'-P energy: -20.748
tors. eta vs tors. theta energy: -37.047
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -416.218768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.218768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.737360 (E_RNA)
where:
Base-Base interactions energy: -298.486
where: short stacking energy: -116.342
Base-Backbone interact. energy: -0.435
local terms energy: -117.816267
where:
bonds (distance) C4'-P energy: -25.764
bonds (distance) P-C4' energy: -26.523
flat angles C4'-P-C4' energy: -18.728
flat angles P-C4'-P energy: -20.130
tors. eta vs tors. theta energy: -26.671
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -551.082629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.082629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.110038 (E_RNA)
where:
Base-Base interactions energy: -370.086
where: short stacking energy: -158.976
Base-Backbone interact. energy: -0.633
local terms energy: -181.391276
where:
bonds (distance) C4'-P energy: -34.620
bonds (distance) P-C4' energy: -34.955
flat angles C4'-P-C4' energy: -37.172
flat angles P-C4'-P energy: -23.871
tors. eta vs tors. theta energy: -50.773
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: 2, replica: 2
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -544.785799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.785799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.327793 (E_RNA)
where:
Base-Base interactions energy: -376.792
where: short stacking energy: -161.638
Base-Backbone interact. energy: 0.744
local terms energy: -169.280502
where:
bonds (distance) C4'-P energy: -26.757
bonds (distance) P-C4' energy: -30.654
flat angles C4'-P-C4' energy: -35.469
flat angles P-C4'-P energy: -22.724
tors. eta vs tors. theta energy: -53.676
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -542.726249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.726249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.585149 (E_RNA)
where:
Base-Base interactions energy: -380.065
where: short stacking energy: -163.087
Base-Backbone interact. energy: -0.502
local terms energy: -163.017895
where:
bonds (distance) C4'-P energy: -25.258
bonds (distance) P-C4' energy: -34.232
flat angles C4'-P-C4' energy: -35.536
flat angles P-C4'-P energy: -20.757
tors. eta vs tors. theta energy: -47.235
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: 4, replica: 1
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -507.211787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.211787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.725073 (E_RNA)
where:
Base-Base interactions energy: -346.000
where: short stacking energy: -148.067
Base-Backbone interact. energy: -0.235
local terms energy: -161.489288
where:
bonds (distance) C4'-P energy: -29.270
bonds (distance) P-C4' energy: -29.900
flat angles C4'-P-C4' energy: -35.562
flat angles P-C4'-P energy: -22.469
tors. eta vs tors. theta energy: -44.288
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -528.526151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.526151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.147356 (E_RNA)
where:
Base-Base interactions energy: -368.215
where: short stacking energy: -157.339
Base-Backbone interact. energy: -0.969
local terms energy: -159.963935
where:
bonds (distance) C4'-P energy: -27.446
bonds (distance) P-C4' energy: -28.949
flat angles C4'-P-C4' energy: -37.796
flat angles P-C4'-P energy: -20.204
tors. eta vs tors. theta energy: -45.568
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -493.470228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.470228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.687505 (E_RNA)
where:
Base-Base interactions energy: -331.149
where: short stacking energy: -133.142
Base-Backbone interact. energy: 0.357
local terms energy: -162.895709
where:
bonds (distance) C4'-P energy: -32.121
bonds (distance) P-C4' energy: -27.615
flat angles C4'-P-C4' energy: -36.678
flat angles P-C4'-P energy: -21.561
tors. eta vs tors. theta energy: -44.920
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: 9
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -472.624389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.624389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.197175 (E_RNA)
where:
Base-Base interactions energy: -325.911
where: short stacking energy: -134.975
Base-Backbone interact. energy: -0.436
local terms energy: -146.849449
where:
bonds (distance) C4'-P energy: -23.704
bonds (distance) P-C4' energy: -31.696
flat angles C4'-P-C4' energy: -26.175
flat angles P-C4'-P energy: -23.585
tors. eta vs tors. theta energy: -41.689
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -453.736426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.736426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.721573 (E_RNA)
where:
Base-Base interactions energy: -312.769
where: short stacking energy: -122.391
Base-Backbone interact. energy: -1.038
local terms energy: -140.914555
where:
bonds (distance) C4'-P energy: -25.851
bonds (distance) P-C4' energy: -30.500
flat angles C4'-P-C4' energy: -29.714
flat angles P-C4'-P energy: -17.001
tors. eta vs tors. theta energy: -37.849
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: 10
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -464.319836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.319836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.909597 (E_RNA)
where:
Base-Base interactions energy: -317.966
where: short stacking energy: -125.215
Base-Backbone interact. energy: -1.121
local terms energy: -145.822603
where:
bonds (distance) C4'-P energy: -23.528
bonds (distance) P-C4' energy: -28.622
flat angles C4'-P-C4' energy: -35.005
flat angles P-C4'-P energy: -23.363
tors. eta vs tors. theta energy: -35.304
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -437.678512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.678512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.190706 (E_RNA)
where:
Base-Base interactions energy: -295.114
where: short stacking energy: -116.530
Base-Backbone interact. energy: -0.641
local terms energy: -142.435773
where:
bonds (distance) C4'-P energy: -31.780
bonds (distance) P-C4' energy: -26.047
flat angles C4'-P-C4' energy: -29.194
flat angles P-C4'-P energy: -18.693
tors. eta vs tors. theta energy: -36.723
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -557.264601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.264601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.722115 (E_RNA)
where:
Base-Base interactions energy: -390.534
where: short stacking energy: -153.867
Base-Backbone interact. energy: 0.775
local terms energy: -167.962856
where:
bonds (distance) C4'-P energy: -29.258
bonds (distance) P-C4' energy: -32.092
flat angles C4'-P-C4' energy: -36.236
flat angles P-C4'-P energy: -25.983
tors. eta vs tors. theta energy: -44.393
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: 2
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -539.097066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.097066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.772379 (E_RNA)
where:
Base-Base interactions energy: -369.033
where: short stacking energy: -168.323
Base-Backbone interact. energy: -0.225
local terms energy: -170.515206
where:
bonds (distance) C4'-P energy: -31.059
bonds (distance) P-C4' energy: -36.859
flat angles C4'-P-C4' energy: -36.726
flat angles P-C4'-P energy: -18.275
tors. eta vs tors. theta energy: -47.597
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: 3, replica: 8
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -538.130779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.130779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.890608 (E_RNA)
where:
Base-Base interactions energy: -377.874
where: short stacking energy: -162.810
Base-Backbone interact. energy: -0.228
local terms energy: -160.788262
where:
bonds (distance) C4'-P energy: -28.054
bonds (distance) P-C4' energy: -28.666
flat angles C4'-P-C4' energy: -37.177
flat angles P-C4'-P energy: -23.387
tors. eta vs tors. theta energy: -43.503
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -504.502349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.502349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.033575 (E_RNA)
where:
Base-Base interactions energy: -342.357
where: short stacking energy: -141.427
Base-Backbone interact. energy: -0.100
local terms energy: -162.577027
where:
bonds (distance) C4'-P energy: -32.882
bonds (distance) P-C4' energy: -32.953
flat angles C4'-P-C4' energy: -34.897
flat angles P-C4'-P energy: -20.734
tors. eta vs tors. theta energy: -41.111
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: 7
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -518.394621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.394621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.362126 (E_RNA)
where:
Base-Base interactions energy: -358.062
where: short stacking energy: -148.984
Base-Backbone interact. energy: -0.700
local terms energy: -160.599468
where:
bonds (distance) C4'-P energy: -27.305
bonds (distance) P-C4' energy: -32.376
flat angles C4'-P-C4' energy: -30.311
flat angles P-C4'-P energy: -25.796
tors. eta vs tors. theta energy: -44.811
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -475.042999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.042999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.273460 (E_RNA)
where:
Base-Base interactions energy: -323.169
where: short stacking energy: -129.659
Base-Backbone interact. energy: 0.181
local terms energy: -152.285332
where:
bonds (distance) C4'-P energy: -28.303
bonds (distance) P-C4' energy: -30.409
flat angles C4'-P-C4' energy: -35.656
flat angles P-C4'-P energy: -15.153
tors. eta vs tors. theta energy: -42.764
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: 7, replica: 3
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -464.013449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.013449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.009428 (E_RNA)
where:
Base-Base interactions energy: -316.724
where: short stacking energy: -114.118
Base-Backbone interact. energy: -0.479
local terms energy: -147.806088
where:
bonds (distance) C4'-P energy: -28.932
bonds (distance) P-C4' energy: -35.074
flat angles C4'-P-C4' energy: -34.747
flat angles P-C4'-P energy: -19.646
tors. eta vs tors. theta energy: -29.407
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -468.513048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.513048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.123527 (E_RNA)
where:
Base-Base interactions energy: -333.072
where: short stacking energy: -132.812
Base-Backbone interact. energy: -0.572
local terms energy: -135.480094
where:
bonds (distance) C4'-P energy: -20.356
bonds (distance) P-C4' energy: -30.915
flat angles C4'-P-C4' energy: -21.294
flat angles P-C4'-P energy: -20.852
tors. eta vs tors. theta energy: -42.063
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -469.865978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.865978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.636521 (E_RNA)
where:
Base-Base interactions energy: -325.305
where: short stacking energy: -132.468
Base-Backbone interact. energy: 1.647
local terms energy: -146.978874
where:
bonds (distance) C4'-P energy: -19.439
bonds (distance) P-C4' energy: -36.160
flat angles C4'-P-C4' energy: -25.866
flat angles P-C4'-P energy: -17.621
tors. eta vs tors. theta energy: -47.892
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: 10, replica: 10
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -452.921083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.921083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.309634 (E_RNA)
where:
Base-Base interactions energy: -305.722
where: short stacking energy: -113.445
Base-Backbone interact. energy: -0.825
local terms energy: -146.762832
where:
bonds (distance) C4'-P energy: -24.874
bonds (distance) P-C4' energy: -35.453
flat angles C4'-P-C4' energy: -32.209
flat angles P-C4'-P energy: -16.311
tors. eta vs tors. theta energy: -37.915
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -555.684533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.684533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.181422 (E_RNA)
where:
Base-Base interactions energy: -390.369
where: short stacking energy: -161.152
Base-Backbone interact. energy: 1.649
local terms energy: -167.461841
where:
bonds (distance) C4'-P energy: -26.565
bonds (distance) P-C4' energy: -34.735
flat angles C4'-P-C4' energy: -34.171
flat angles P-C4'-P energy: -29.145
tors. eta vs tors. theta energy: -42.847
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -536.696011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.696011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.019503 (E_RNA)
where:
Base-Base interactions energy: -365.398
where: short stacking energy: -146.053
Base-Backbone interact. energy: -1.412
local terms energy: -170.210009
where:
bonds (distance) C4'-P energy: -32.957
bonds (distance) P-C4' energy: -30.846
flat angles C4'-P-C4' energy: -37.942
flat angles P-C4'-P energy: -25.841
tors. eta vs tors. theta energy: -42.623
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -524.421360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.421360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.707612 (E_RNA)
where:
Base-Base interactions energy: -348.336
where: short stacking energy: -142.453
Base-Backbone interact. energy: -0.104
local terms energy: -176.266927
where:
bonds (distance) C4'-P energy: -35.240
bonds (distance) P-C4' energy: -29.483
flat angles C4'-P-C4' energy: -37.287
flat angles P-C4'-P energy: -25.799
tors. eta vs tors. theta energy: -48.459
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: 7
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -506.940646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.940646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.435601 (E_RNA)
where:
Base-Base interactions energy: -353.113
where: short stacking energy: -136.143
Base-Backbone interact. energy: -0.977
local terms energy: -153.345601
where:
bonds (distance) C4'-P energy: -32.562
bonds (distance) P-C4' energy: -29.022
flat angles C4'-P-C4' energy: -28.913
flat angles P-C4'-P energy: -16.095
tors. eta vs tors. theta energy: -46.754
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -507.257788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.257788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.946538 (E_RNA)
where:
Base-Base interactions energy: -341.352
where: short stacking energy: -143.959
Base-Backbone interact. energy: -0.340
local terms energy: -166.254594
where:
bonds (distance) C4'-P energy: -35.122
bonds (distance) P-C4' energy: -31.963
flat angles C4'-P-C4' energy: -31.432
flat angles P-C4'-P energy: -25.534
tors. eta vs tors. theta energy: -42.204
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: 3
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -476.928290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.928290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.530809 (E_RNA)
where:
Base-Base interactions energy: -329.711
where: short stacking energy: -132.622
Base-Backbone interact. energy: 0.371
local terms energy: -148.191042
where:
bonds (distance) C4'-P energy: -32.143
bonds (distance) P-C4' energy: -34.236
flat angles C4'-P-C4' energy: -33.298
flat angles P-C4'-P energy: -18.326
tors. eta vs tors. theta energy: -30.188
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -494.288926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.288926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.553432 (E_RNA)
where:
Base-Base interactions energy: -343.031
where: short stacking energy: -137.791
Base-Backbone interact. energy: 0.048
local terms energy: -151.570158
where:
bonds (distance) C4'-P energy: -30.592
bonds (distance) P-C4' energy: -26.948
flat angles C4'-P-C4' energy: -28.012
flat angles P-C4'-P energy: -22.946
tors. eta vs tors. theta energy: -43.072
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: 5
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -463.080011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.080011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.337087 (E_RNA)
where:
Base-Base interactions energy: -319.303
where: short stacking energy: -128.110
Base-Backbone interact. energy: -0.523
local terms energy: -143.511346
where:
bonds (distance) C4'-P energy: -27.194
bonds (distance) P-C4' energy: -30.356
flat angles C4'-P-C4' energy: -22.058
flat angles P-C4'-P energy: -25.242
tors. eta vs tors. theta energy: -38.662
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: 9, replica: 9
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -457.149900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.149900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.526963 (E_RNA)
where:
Base-Base interactions energy: -320.861
where: short stacking energy: -114.121
Base-Backbone interact. energy: -1.614
local terms energy: -135.052347
where:
bonds (distance) C4'-P energy: -23.228
bonds (distance) P-C4' energy: -31.706
flat angles C4'-P-C4' energy: -26.376
flat angles P-C4'-P energy: -17.625
tors. eta vs tors. theta energy: -36.117
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: 10, replica: 10
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -446.041186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.041186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.629291 (E_RNA)
where:
Base-Base interactions energy: -309.097
where: short stacking energy: -120.271
Base-Backbone interact. energy: -0.760
local terms energy: -137.772286
where:
bonds (distance) C4'-P energy: -21.645
bonds (distance) P-C4' energy: -27.460
flat angles C4'-P-C4' energy: -33.009
flat angles P-C4'-P energy: -17.907
tors. eta vs tors. theta energy: -37.751
Dist. restrs. and SS energy: 1.588 (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: 8
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -551.815139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.815139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.303978 (E_RNA)
where:
Base-Base interactions energy: -378.867
where: short stacking energy: -152.173
Base-Backbone interact. energy: -0.683
local terms energy: -172.753479
where:
bonds (distance) C4'-P energy: -28.856
bonds (distance) P-C4' energy: -35.420
flat angles C4'-P-C4' energy: -38.145
flat angles P-C4'-P energy: -26.084
tors. eta vs tors. theta energy: -44.248
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: 2, replica: 6
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -546.971989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.971989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.790309 (E_RNA)
where:
Base-Base interactions energy: -374.282
where: short stacking energy: -161.184
Base-Backbone interact. energy: -0.681
local terms energy: -172.828021
where:
bonds (distance) C4'-P energy: -31.163
bonds (distance) P-C4' energy: -32.131
flat angles C4'-P-C4' energy: -34.031
flat angles P-C4'-P energy: -28.171
tors. eta vs tors. theta energy: -47.332
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: 322
Temperature: 1.000000
Total energy: -540.847742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.847742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.198670 (E_RNA)
where:
Base-Base interactions energy: -361.357
where: short stacking energy: -149.073
Base-Backbone interact. energy: -0.441
local terms energy: -179.401105
where:
bonds (distance) C4'-P energy: -35.676
bonds (distance) P-C4' energy: -35.850
flat angles C4'-P-C4' energy: -35.042
flat angles P-C4'-P energy: -25.268
tors. eta vs tors. theta energy: -47.565
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -527.087241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.087241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.753313 (E_RNA)
where:
Base-Base interactions energy: -353.109
where: short stacking energy: -150.311
Base-Backbone interact. energy: 0.036
local terms energy: -174.680588
where:
bonds (distance) C4'-P energy: -34.571
bonds (distance) P-C4' energy: -32.516
flat angles C4'-P-C4' energy: -34.225
flat angles P-C4'-P energy: -28.970
tors. eta vs tors. theta energy: -44.399
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -508.064015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.064015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.876957 (E_RNA)
where:
Base-Base interactions energy: -348.217
where: short stacking energy: -142.237
Base-Backbone interact. energy: -1.301
local terms energy: -159.358401
where:
bonds (distance) C4'-P energy: -29.335
bonds (distance) P-C4' energy: -28.570
flat angles C4'-P-C4' energy: -34.807
flat angles P-C4'-P energy: -21.154
tors. eta vs tors. theta energy: -45.493
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: 6, replica: 3
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -499.862031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.862031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.402946 (E_RNA)
where:
Base-Base interactions energy: -361.790
where: short stacking energy: -131.981
Base-Backbone interact. energy: 4.213
local terms energy: -142.825236
where:
bonds (distance) C4'-P energy: -28.034
bonds (distance) P-C4' energy: -33.446
flat angles C4'-P-C4' energy: -27.960
flat angles P-C4'-P energy: -18.368
tors. eta vs tors. theta energy: -35.018
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: 5
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -467.064548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.064548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.599898 (E_RNA)
where:
Base-Base interactions energy: -319.757
where: short stacking energy: -119.643
Base-Backbone interact. energy: -0.357
local terms energy: -147.485845
where:
bonds (distance) C4'-P energy: -33.626
bonds (distance) P-C4' energy: -29.538
flat angles C4'-P-C4' energy: -29.031
flat angles P-C4'-P energy: -20.447
tors. eta vs tors. theta energy: -34.843
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -479.193972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.193972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.720279 (E_RNA)
where:
Base-Base interactions energy: -330.395
where: short stacking energy: -128.669
Base-Backbone interact. energy: -0.234
local terms energy: -149.091179
where:
bonds (distance) C4'-P energy: -26.884
bonds (distance) P-C4' energy: -26.709
flat angles C4'-P-C4' energy: -28.487
flat angles P-C4'-P energy: -30.559
tors. eta vs tors. theta energy: -36.452
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: 10
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -458.643564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.643564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.056808 (E_RNA)
where:
Base-Base interactions energy: -318.913
where: short stacking energy: -126.633
Base-Backbone interact. energy: -0.265
local terms energy: -139.878963
where:
bonds (distance) C4'-P energy: -29.390
bonds (distance) P-C4' energy: -22.544
flat angles C4'-P-C4' energy: -34.443
flat angles P-C4'-P energy: -15.496
tors. eta vs tors. theta energy: -38.005
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: 322
Temperature: 1.350000
Total energy: -456.634190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.634190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.435246 (E_RNA)
where:
Base-Base interactions energy: -325.695
where: short stacking energy: -132.589
Base-Backbone interact. energy: -0.047
local terms energy: -131.692517
where:
bonds (distance) C4'-P energy: -27.124
bonds (distance) P-C4' energy: -17.968
flat angles C4'-P-C4' energy: -29.368
flat angles P-C4'-P energy: -19.685
tors. eta vs tors. theta energy: -37.548
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -554.411612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.411612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.053237 (E_RNA)
where:
Base-Base interactions energy: -385.721
where: short stacking energy: -148.908
Base-Backbone interact. energy: -0.416
local terms energy: -168.916163
where:
bonds (distance) C4'-P energy: -35.287
bonds (distance) P-C4' energy: -39.134
flat angles C4'-P-C4' energy: -28.562
flat angles P-C4'-P energy: -17.649
tors. eta vs tors. theta energy: -48.284
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -542.598814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.598814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.728707 (E_RNA)
where:
Base-Base interactions energy: -375.010
where: short stacking energy: -151.286
Base-Backbone interact. energy: -0.284
local terms energy: -167.434109
where:
bonds (distance) C4'-P energy: -34.074
bonds (distance) P-C4' energy: -31.430
flat angles C4'-P-C4' energy: -35.343
flat angles P-C4'-P energy: -25.489
tors. eta vs tors. theta energy: -41.097
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: 6
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -537.748034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.748034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.545612 (E_RNA)
where:
Base-Base interactions energy: -370.303
where: short stacking energy: -149.416
Base-Backbone interact. energy: -0.981
local terms energy: -167.261686
where:
bonds (distance) C4'-P energy: -35.722
bonds (distance) P-C4' energy: -30.493
flat angles C4'-P-C4' energy: -37.927
flat angles P-C4'-P energy: -19.333
tors. eta vs tors. theta energy: -43.787
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -509.089631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.089631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.373286 (E_RNA)
where:
Base-Base interactions energy: -341.104
where: short stacking energy: -143.537
Base-Backbone interact. energy: -0.300
local terms energy: -167.969339
where:
bonds (distance) C4'-P energy: -34.085
bonds (distance) P-C4' energy: -32.676
flat angles C4'-P-C4' energy: -34.474
flat angles P-C4'-P energy: -23.569
tors. eta vs tors. theta energy: -43.165
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -497.969833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.969833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.187796 (E_RNA)
where:
Base-Base interactions energy: -343.867
where: short stacking energy: -145.915
Base-Backbone interact. energy: -0.439
local terms energy: -153.881991
where:
bonds (distance) C4'-P energy: -32.291
bonds (distance) P-C4' energy: -30.877
flat angles C4'-P-C4' energy: -32.354
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -38.213
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -490.133925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.133925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.765581 (E_RNA)
where:
Base-Base interactions energy: -345.949
where: short stacking energy: -127.810
Base-Backbone interact. energy: -0.686
local terms energy: -144.130791
where:
bonds (distance) C4'-P energy: -34.037
bonds (distance) P-C4' energy: -27.643
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -16.713
tors. eta vs tors. theta energy: -33.793
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -491.480957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.480957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.530888 (E_RNA)
where:
Base-Base interactions energy: -342.572
where: short stacking energy: -125.587
Base-Backbone interact. energy: 3.331
local terms energy: -153.290191
where:
bonds (distance) C4'-P energy: -27.897
bonds (distance) P-C4' energy: -26.890
flat angles C4'-P-C4' energy: -32.137
flat angles P-C4'-P energy: -25.011
tors. eta vs tors. theta energy: -41.356
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -449.343682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.343682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.083702 (E_RNA)
where:
Base-Base interactions energy: -301.877
where: short stacking energy: -114.929
Base-Backbone interact. energy: -0.372
local terms energy: -147.834798
where:
bonds (distance) C4'-P energy: -26.421
bonds (distance) P-C4' energy: -34.091
flat angles C4'-P-C4' energy: -30.513
flat angles P-C4'-P energy: -21.047
tors. eta vs tors. theta energy: -35.762
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -462.583201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.583201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.832367 (E_RNA)
where:
Base-Base interactions energy: -311.932
where: short stacking energy: -127.849
Base-Backbone interact. energy: -0.377
local terms energy: -150.523461
where:
bonds (distance) C4'-P energy: -25.075
bonds (distance) P-C4' energy: -32.742
flat angles C4'-P-C4' energy: -31.487
flat angles P-C4'-P energy: -22.095
tors. eta vs tors. theta energy: -39.124
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -426.992868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.992868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.659811 (E_RNA)
where:
Base-Base interactions energy: -309.563
where: short stacking energy: -122.768
Base-Backbone interact. energy: 2.836
local terms energy: -121.932305
where:
bonds (distance) C4'-P energy: -17.212
bonds (distance) P-C4' energy: -30.188
flat angles C4'-P-C4' energy: -24.108
flat angles P-C4'-P energy: -17.543
tors. eta vs tors. theta energy: -32.881
Dist. restrs. and SS energy: 1.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -567.524013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.524013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.131741 (E_RNA)
where:
Base-Base interactions energy: -397.067
where: short stacking energy: -157.055
Base-Backbone interact. energy: 0.134
local terms energy: -171.198933
where:
bonds (distance) C4'-P energy: -30.669
bonds (distance) P-C4' energy: -32.471
flat angles C4'-P-C4' energy: -37.049
flat angles P-C4'-P energy: -25.936
tors. eta vs tors. theta energy: -45.075
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: 8
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -544.285889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.285889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.035688 (E_RNA)
where:
Base-Base interactions energy: -375.074
where: short stacking energy: -168.888
Base-Backbone interact. energy: -0.210
local terms energy: -169.751662
where:
bonds (distance) C4'-P energy: -29.615
bonds (distance) P-C4' energy: -35.018
flat angles C4'-P-C4' energy: -37.363
flat angles P-C4'-P energy: -19.931
tors. eta vs tors. theta energy: -47.825
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: 3, replica: 6
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -532.905485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.905485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.149137 (E_RNA)
where:
Base-Base interactions energy: -371.123
where: short stacking energy: -153.002
Base-Backbone interact. energy: 1.983
local terms energy: -164.008751
where:
bonds (distance) C4'-P energy: -25.751
bonds (distance) P-C4' energy: -33.627
flat angles C4'-P-C4' energy: -36.521
flat angles P-C4'-P energy: -23.168
tors. eta vs tors. theta energy: -44.942
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -502.325596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.325596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.283012 (E_RNA)
where:
Base-Base interactions energy: -347.750
where: short stacking energy: -148.285
Base-Backbone interact. energy: 0.484
local terms energy: -156.017325
where:
bonds (distance) C4'-P energy: -25.692
bonds (distance) P-C4' energy: -31.203
flat angles C4'-P-C4' energy: -36.324
flat angles P-C4'-P energy: -21.809
tors. eta vs tors. theta energy: -40.988
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: 5, replica: 1
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -511.781665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.781665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.222127 (E_RNA)
where:
Base-Base interactions energy: -350.148
where: short stacking energy: -148.503
Base-Backbone interact. energy: -0.094
local terms energy: -161.980017
where:
bonds (distance) C4'-P energy: -31.734
bonds (distance) P-C4' energy: -32.337
flat angles C4'-P-C4' energy: -38.750
flat angles P-C4'-P energy: -18.279
tors. eta vs tors. theta energy: -40.880
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -499.554931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.554931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.978763 (E_RNA)
where:
Base-Base interactions energy: -348.064
where: short stacking energy: -145.784
Base-Backbone interact. energy: -1.167
local terms energy: -150.747884
where:
bonds (distance) C4'-P energy: -17.674
bonds (distance) P-C4' energy: -28.962
flat angles C4'-P-C4' energy: -38.723
flat angles P-C4'-P energy: -20.888
tors. eta vs tors. theta energy: -44.500
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -478.086921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.086921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.733515 (E_RNA)
where:
Base-Base interactions energy: -334.373
where: short stacking energy: -136.589
Base-Backbone interact. energy: -0.944
local terms energy: -143.416976
where:
bonds (distance) C4'-P energy: -16.580
bonds (distance) P-C4' energy: -30.970
flat angles C4'-P-C4' energy: -37.031
flat angles P-C4'-P energy: -15.152
tors. eta vs tors. theta energy: -43.683
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: 10
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -457.995630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.995630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.865399 (E_RNA)
where:
Base-Base interactions energy: -302.909
where: short stacking energy: -121.612
Base-Backbone interact. energy: 1.939
local terms energy: -157.896170
where:
bonds (distance) C4'-P energy: -27.015
bonds (distance) P-C4' energy: -33.699
flat angles C4'-P-C4' energy: -36.639
flat angles P-C4'-P energy: -21.763
tors. eta vs tors. theta energy: -38.780
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: 9
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -417.000963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.000963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.832902 (E_RNA)
where:
Base-Base interactions energy: -294.236
where: short stacking energy: -109.897
Base-Backbone interact. energy: -0.396
local terms energy: -123.200625
where:
bonds (distance) C4'-P energy: -27.826
bonds (distance) P-C4' energy: -28.931
flat angles C4'-P-C4' energy: -24.672
flat angles P-C4'-P energy: -13.702
tors. eta vs tors. theta energy: -28.070
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: 4
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -442.571955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.571955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.358831 (E_RNA)
where:
Base-Base interactions energy: -308.248
where: short stacking energy: -112.028
Base-Backbone interact. energy: -0.285
local terms energy: -134.825962
where:
bonds (distance) C4'-P energy: -23.184
bonds (distance) P-C4' energy: -32.691
flat angles C4'-P-C4' energy: -33.451
flat angles P-C4'-P energy: -18.920
tors. eta vs tors. theta energy: -26.579
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: 1, replica: 7
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -557.098432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.098432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.310161 (E_RNA)
where:
Base-Base interactions energy: -384.151
where: short stacking energy: -157.825
Base-Backbone interact. energy: -0.302
local terms energy: -172.857191
where:
bonds (distance) C4'-P energy: -34.533
bonds (distance) P-C4' energy: -31.655
flat angles C4'-P-C4' energy: -36.345
flat angles P-C4'-P energy: -21.141
tors. eta vs tors. theta energy: -49.184
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: 6
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -543.999047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.999047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.376779 (E_RNA)
where:
Base-Base interactions energy: -375.965
where: short stacking energy: -154.043
Base-Backbone interact. energy: -0.032
local terms energy: -168.379934
where:
bonds (distance) C4'-P energy: -33.434
bonds (distance) P-C4' energy: -31.787
flat angles C4'-P-C4' energy: -35.952
flat angles P-C4'-P energy: -21.945
tors. eta vs tors. theta energy: -45.262
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -545.992149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.992149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.582647 (E_RNA)
where:
Base-Base interactions energy: -366.782
where: short stacking energy: -147.608
Base-Backbone interact. energy: -0.472
local terms energy: -179.329057
where:
bonds (distance) C4'-P energy: -33.864
bonds (distance) P-C4' energy: -36.278
flat angles C4'-P-C4' energy: -34.509
flat angles P-C4'-P energy: -25.078
tors. eta vs tors. theta energy: -49.599
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -515.750202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.750202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.969148 (E_RNA)
where:
Base-Base interactions energy: -342.976
where: short stacking energy: -152.016
Base-Backbone interact. energy: -0.233
local terms energy: -172.760423
where:
bonds (distance) C4'-P energy: -33.593
bonds (distance) P-C4' energy: -30.766
flat angles C4'-P-C4' energy: -38.902
flat angles P-C4'-P energy: -21.850
tors. eta vs tors. theta energy: -47.649
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -495.511274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.511274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.266803 (E_RNA)
where:
Base-Base interactions energy: -336.634
where: short stacking energy: -136.554
Base-Backbone interact. energy: 0.811
local terms energy: -160.442961
where:
bonds (distance) C4'-P energy: -32.576
bonds (distance) P-C4' energy: -30.145
flat angles C4'-P-C4' energy: -37.037
flat angles P-C4'-P energy: -22.899
tors. eta vs tors. theta energy: -37.786
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: 3
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -504.261295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.261295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.548845 (E_RNA)
where:
Base-Base interactions energy: -359.342
where: short stacking energy: -137.073
Base-Backbone interact. energy: 0.021
local terms energy: -145.228278
where:
bonds (distance) C4'-P energy: -30.727
bonds (distance) P-C4' energy: -24.639
flat angles C4'-P-C4' energy: -30.739
flat angles P-C4'-P energy: -24.809
tors. eta vs tors. theta energy: -34.315
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: 5
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -466.058765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.058765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.573812 (E_RNA)
where:
Base-Base interactions energy: -323.073
where: short stacking energy: -130.009
Base-Backbone interact. energy: -0.630
local terms energy: -142.870053
where:
bonds (distance) C4'-P energy: -31.370
bonds (distance) P-C4' energy: -26.889
flat angles C4'-P-C4' energy: -27.568
flat angles P-C4'-P energy: -18.330
tors. eta vs tors. theta energy: -38.713
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -463.376567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.376567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.651100 (E_RNA)
where:
Base-Base interactions energy: -315.803
where: short stacking energy: -126.795
Base-Backbone interact. energy: 0.407
local terms energy: -149.254603
where:
bonds (distance) C4'-P energy: -31.026
bonds (distance) P-C4' energy: -25.338
flat angles C4'-P-C4' energy: -31.840
flat angles P-C4'-P energy: -23.764
tors. eta vs tors. theta energy: -37.286
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: 9, replica: 10
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -455.240170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.240170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.391765 (E_RNA)
where:
Base-Base interactions energy: -297.626
where: short stacking energy: -129.250
Base-Backbone interact. energy: -0.169
local terms energy: -157.596671
where:
bonds (distance) C4'-P energy: -28.018
bonds (distance) P-C4' energy: -32.382
flat angles C4'-P-C4' energy: -34.150
flat angles P-C4'-P energy: -22.585
tors. eta vs tors. theta energy: -40.462
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: 10, replica: 4
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -438.558478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.558478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.898990 (E_RNA)
where:
Base-Base interactions energy: -290.111
where: short stacking energy: -115.197
Base-Backbone interact. energy: -0.194
local terms energy: -149.594151
where:
bonds (distance) C4'-P energy: -27.114
bonds (distance) P-C4' energy: -29.474
flat angles C4'-P-C4' energy: -32.776
flat angles P-C4'-P energy: -22.874
tors. eta vs tors. theta energy: -37.357
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -559.817050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.817050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.391207 (E_RNA)
where:
Base-Base interactions energy: -393.187
where: short stacking energy: -160.350
Base-Backbone interact. energy: -0.393
local terms energy: -166.810886
where:
bonds (distance) C4'-P energy: -30.993
bonds (distance) P-C4' energy: -33.924
flat angles C4'-P-C4' energy: -35.326
flat angles P-C4'-P energy: -18.718
tors. eta vs tors. theta energy: -47.850
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -539.570881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.570881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.964630 (E_RNA)
where:
Base-Base interactions energy: -367.968
where: short stacking energy: -149.608
Base-Backbone interact. energy: 1.254
local terms energy: -173.250510
where:
bonds (distance) C4'-P energy: -31.007
bonds (distance) P-C4' energy: -34.171
flat angles C4'-P-C4' energy: -40.160
flat angles P-C4'-P energy: -22.997
tors. eta vs tors. theta energy: -44.915
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -532.229084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.229084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.490097 (E_RNA)
where:
Base-Base interactions energy: -353.013
where: short stacking energy: -142.339
Base-Backbone interact. energy: -0.610
local terms energy: -178.867775
where:
bonds (distance) C4'-P energy: -36.574
bonds (distance) P-C4' energy: -36.031
flat angles C4'-P-C4' energy: -36.061
flat angles P-C4'-P energy: -26.387
tors. eta vs tors. theta energy: -43.815
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: 8
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -523.947992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.947992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.970924 (E_RNA)
where:
Base-Base interactions energy: -351.497
where: short stacking energy: -145.842
Base-Backbone interact. energy: 0.796
local terms energy: -174.269685
where:
bonds (distance) C4'-P energy: -30.389
bonds (distance) P-C4' energy: -36.839
flat angles C4'-P-C4' energy: -35.205
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -48.735
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -500.247845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.247845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.890727 (E_RNA)
where:
Base-Base interactions energy: -346.210
where: short stacking energy: -139.612
Base-Backbone interact. energy: -1.000
local terms energy: -153.680292
where:
bonds (distance) C4'-P energy: -30.360
bonds (distance) P-C4' energy: -21.945
flat angles C4'-P-C4' energy: -35.049
flat angles P-C4'-P energy: -25.981
tors. eta vs tors. theta energy: -40.346
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -500.000036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.000036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.298843 (E_RNA)
where:
Base-Base interactions energy: -331.339
where: short stacking energy: -136.247
Base-Backbone interact. energy: 0.138
local terms energy: -169.097936
where:
bonds (distance) C4'-P energy: -34.966
bonds (distance) P-C4' energy: -36.331
flat angles C4'-P-C4' energy: -26.251
flat angles P-C4'-P energy: -29.407
tors. eta vs tors. theta energy: -42.142
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: 9
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -478.201013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.201013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.860267 (E_RNA)
where:
Base-Base interactions energy: -329.809
where: short stacking energy: -138.325
Base-Backbone interact. energy: -0.071
local terms energy: -148.979946
where:
bonds (distance) C4'-P energy: -28.496
bonds (distance) P-C4' energy: -29.126
flat angles C4'-P-C4' energy: -34.002
flat angles P-C4'-P energy: -17.483
tors. eta vs tors. theta energy: -39.873
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -450.594724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.594724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.954356 (E_RNA)
where:
Base-Base interactions energy: -317.364
where: short stacking energy: -122.897
Base-Backbone interact. energy: -0.115
local terms energy: -135.475992
where:
bonds (distance) C4'-P energy: -25.110
bonds (distance) P-C4' energy: -25.847
flat angles C4'-P-C4' energy: -30.283
flat angles P-C4'-P energy: -13.846
tors. eta vs tors. theta energy: -40.390
Dist. restrs. and SS energy: 2.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -437.822318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.822318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.288710 (E_RNA)
where:
Base-Base interactions energy: -293.955
where: short stacking energy: -109.813
Base-Backbone interact. energy: -0.834
local terms energy: -143.499606
where:
bonds (distance) C4'-P energy: -32.389
bonds (distance) P-C4' energy: -30.439
flat angles C4'-P-C4' energy: -28.480
flat angles P-C4'-P energy: -19.396
tors. eta vs tors. theta energy: -32.796
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -440.293759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.293759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.945605 (E_RNA)
where:
Base-Base interactions energy: -296.489
where: short stacking energy: -126.747
Base-Backbone interact. energy: -0.210
local terms energy: -144.246671
where:
bonds (distance) C4'-P energy: -33.287
bonds (distance) P-C4' energy: -24.482
flat angles C4'-P-C4' energy: -33.899
flat angles P-C4'-P energy: -15.168
tors. eta vs tors. theta energy: -37.411
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: 1, replica: 7
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -551.496364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.496364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.496739 (E_RNA)
where:
Base-Base interactions energy: -365.407
where: short stacking energy: -163.766
Base-Backbone interact. energy: -0.084
local terms energy: -187.006153
where:
bonds (distance) C4'-P energy: -33.973
bonds (distance) P-C4' energy: -37.423
flat angles C4'-P-C4' energy: -36.443
flat angles P-C4'-P energy: -27.734
tors. eta vs tors. theta energy: -51.434
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -541.884874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.884874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.228476 (E_RNA)
where:
Base-Base interactions energy: -366.747
where: short stacking energy: -150.767
Base-Backbone interact. energy: -0.701
local terms energy: -174.780035
where:
bonds (distance) C4'-P energy: -30.790
bonds (distance) P-C4' energy: -39.116
flat angles C4'-P-C4' energy: -35.094
flat angles P-C4'-P energy: -23.951
tors. eta vs tors. theta energy: -45.829
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: 1
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -534.238795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.238795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.789067 (E_RNA)
where:
Base-Base interactions energy: -361.506
where: short stacking energy: -149.561
Base-Backbone interact. energy: -0.518
local terms energy: -172.764928
where:
bonds (distance) C4'-P energy: -26.363
bonds (distance) P-C4' energy: -33.420
flat angles C4'-P-C4' energy: -37.227
flat angles P-C4'-P energy: -27.634
tors. eta vs tors. theta energy: -48.121
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -519.303981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.303981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.679511 (E_RNA)
where:
Base-Base interactions energy: -361.315
where: short stacking energy: -136.859
Base-Backbone interact. energy: -0.561
local terms energy: -157.803601
where:
bonds (distance) C4'-P energy: -26.087
bonds (distance) P-C4' energy: -29.631
flat angles C4'-P-C4' energy: -38.611
flat angles P-C4'-P energy: -25.072
tors. eta vs tors. theta energy: -38.403
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: 3
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -524.486219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.486219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.821361 (E_RNA)
where:
Base-Base interactions energy: -359.138
where: short stacking energy: -141.027
Base-Backbone interact. energy: -0.251
local terms energy: -165.432001
where:
bonds (distance) C4'-P energy: -32.878
bonds (distance) P-C4' energy: -35.980
flat angles C4'-P-C4' energy: -34.282
flat angles P-C4'-P energy: -21.007
tors. eta vs tors. theta energy: -41.284
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: 9
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -486.234704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.234704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.294746 (E_RNA)
where:
Base-Base interactions energy: -333.492
where: short stacking energy: -134.707
Base-Backbone interact. energy: 0.784
local terms energy: -154.586616
where:
bonds (distance) C4'-P energy: -30.536
bonds (distance) P-C4' energy: -26.982
flat angles C4'-P-C4' energy: -34.163
flat angles P-C4'-P energy: -21.295
tors. eta vs tors. theta energy: -41.610
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: 7, replica: 2
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -498.578377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.578377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.708835 (E_RNA)
where:
Base-Base interactions energy: -346.925
where: short stacking energy: -139.282
Base-Backbone interact. energy: -0.009
local terms energy: -151.774675
where:
bonds (distance) C4'-P energy: -28.602
bonds (distance) P-C4' energy: -34.517
flat angles C4'-P-C4' energy: -30.074
flat angles P-C4'-P energy: -16.261
tors. eta vs tors. theta energy: -42.320
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -461.651927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.651927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.031011 (E_RNA)
where:
Base-Base interactions energy: -326.626
where: short stacking energy: -128.637
Base-Backbone interact. energy: -0.542
local terms energy: -134.863472
where:
bonds (distance) C4'-P energy: -19.053
bonds (distance) P-C4' energy: -29.424
flat angles C4'-P-C4' energy: -25.602
flat angles P-C4'-P energy: -22.517
tors. eta vs tors. theta energy: -38.268
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: 327
Temperature: 1.300000
Total energy: -446.140039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.140039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.567806 (E_RNA)
where:
Base-Base interactions energy: -296.911
where: short stacking energy: -119.400
Base-Backbone interact. energy: -0.068
local terms energy: -149.589676
where:
bonds (distance) C4'-P energy: -36.146
bonds (distance) P-C4' energy: -27.168
flat angles C4'-P-C4' energy: -33.507
flat angles P-C4'-P energy: -22.165
tors. eta vs tors. theta energy: -30.604
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: 10
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -421.009931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.009931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.599402 (E_RNA)
where:
Base-Base interactions energy: -291.817
where: short stacking energy: -121.677
Base-Backbone interact. energy: -0.102
local terms energy: -131.680614
where:
bonds (distance) C4'-P energy: -31.904
bonds (distance) P-C4' energy: -24.869
flat angles C4'-P-C4' energy: -25.189
flat angles P-C4'-P energy: -13.719
tors. eta vs tors. theta energy: -35.999
Dist. restrs. and SS energy: 2.589 (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: 328
Temperature: 0.900000
Total energy: -546.294519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.294519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.777927 (E_RNA)
where:
Base-Base interactions energy: -371.482
where: short stacking energy: -155.260
Base-Backbone interact. energy: -0.743
local terms energy: -174.553247
where:
bonds (distance) C4'-P energy: -36.658
bonds (distance) P-C4' energy: -31.205
flat angles C4'-P-C4' energy: -38.529
flat angles P-C4'-P energy: -20.335
tors. eta vs tors. theta energy: -47.827
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -542.298510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.298510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.690339 (E_RNA)
where:
Base-Base interactions energy: -373.991
where: short stacking energy: -160.957
Base-Backbone interact. energy: 0.504
local terms energy: -169.203839
where:
bonds (distance) C4'-P energy: -32.034
bonds (distance) P-C4' energy: -32.523
flat angles C4'-P-C4' energy: -35.550
flat angles P-C4'-P energy: -19.066
tors. eta vs tors. theta energy: -50.031
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -522.603102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.603102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.265018 (E_RNA)
where:
Base-Base interactions energy: -361.056
where: short stacking energy: -146.652
Base-Backbone interact. energy: -0.563
local terms energy: -161.645773
where:
bonds (distance) C4'-P energy: -26.023
bonds (distance) P-C4' energy: -30.643
flat angles C4'-P-C4' energy: -34.164
flat angles P-C4'-P energy: -27.018
tors. eta vs tors. theta energy: -43.799
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -521.476667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.476667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.942904 (E_RNA)
where:
Base-Base interactions energy: -350.148
where: short stacking energy: -148.902
Base-Backbone interact. energy: 0.045
local terms energy: -171.839747
where:
bonds (distance) C4'-P energy: -31.228
bonds (distance) P-C4' energy: -34.172
flat angles C4'-P-C4' energy: -37.696
flat angles P-C4'-P energy: -24.696
tors. eta vs tors. theta energy: -44.047
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -504.381231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.381231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.409457 (E_RNA)
where:
Base-Base interactions energy: -341.174
where: short stacking energy: -139.989
Base-Backbone interact. energy: -0.105
local terms energy: -164.130659
where:
bonds (distance) C4'-P energy: -34.393
bonds (distance) P-C4' energy: -24.680
flat angles C4'-P-C4' energy: -30.876
flat angles P-C4'-P energy: -25.853
tors. eta vs tors. theta energy: -48.328
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: 3
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -502.130573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.130573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.539352 (E_RNA)
where:
Base-Base interactions energy: -353.004
where: short stacking energy: -147.438
Base-Backbone interact. energy: -0.046
local terms energy: -149.489277
where:
bonds (distance) C4'-P energy: -32.942
bonds (distance) P-C4' energy: -26.726
flat angles C4'-P-C4' energy: -33.543
flat angles P-C4'-P energy: -14.414
tors. eta vs tors. theta energy: -41.864
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: 2
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -489.539819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.539819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.189861 (E_RNA)
where:
Base-Base interactions energy: -350.065
where: short stacking energy: -141.844
Base-Backbone interact. energy: -0.822
local terms energy: -139.302463
where:
bonds (distance) C4'-P energy: -19.515
bonds (distance) P-C4' energy: -29.060
flat angles C4'-P-C4' energy: -37.012
flat angles P-C4'-P energy: -11.232
tors. eta vs tors. theta energy: -42.484
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -436.670319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.670319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.455165 (E_RNA)
where:
Base-Base interactions energy: -295.930
where: short stacking energy: -110.023
Base-Backbone interact. energy: -2.417
local terms energy: -139.108031
where:
bonds (distance) C4'-P energy: -26.037
bonds (distance) P-C4' energy: -35.375
flat angles C4'-P-C4' energy: -22.472
flat angles P-C4'-P energy: -22.633
tors. eta vs tors. theta energy: -32.592
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -410.349579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.349579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.680005 (E_RNA)
where:
Base-Base interactions energy: -283.687
where: short stacking energy: -97.916
Base-Backbone interact. energy: -0.161
local terms energy: -128.831540
where:
bonds (distance) C4'-P energy: -24.138
bonds (distance) P-C4' energy: -32.990
flat angles C4'-P-C4' energy: -27.628
flat angles P-C4'-P energy: -14.869
tors. eta vs tors. theta energy: -29.207
Dist. restrs. and SS energy: 2.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -438.222900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.222900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.610741 (E_RNA)
where:
Base-Base interactions energy: -310.295
where: short stacking energy: -124.752
Base-Backbone interact. energy: -0.353
local terms energy: -127.963023
where:
bonds (distance) C4'-P energy: -29.279
bonds (distance) P-C4' energy: -31.136
flat angles C4'-P-C4' energy: -20.884
flat angles P-C4'-P energy: -10.488
tors. eta vs tors. theta energy: -36.176
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -544.775752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.775752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.298081 (E_RNA)
where:
Base-Base interactions energy: -366.186
where: short stacking energy: -158.537
Base-Backbone interact. energy: -2.075
local terms energy: -177.036646
where:
bonds (distance) C4'-P energy: -30.977
bonds (distance) P-C4' energy: -39.829
flat angles C4'-P-C4' energy: -35.947
flat angles P-C4'-P energy: -23.144
tors. eta vs tors. theta energy: -47.139
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: 7
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -547.932797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.932797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.191435 (E_RNA)
where:
Base-Base interactions energy: -382.363
where: short stacking energy: -161.516
Base-Backbone interact. energy: 0.967
local terms energy: -166.796284
where:
bonds (distance) C4'-P energy: -29.974
bonds (distance) P-C4' energy: -31.509
flat angles C4'-P-C4' energy: -31.901
flat angles P-C4'-P energy: -26.454
tors. eta vs tors. theta energy: -46.958
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -549.341814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.341814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.132684 (E_RNA)
where:
Base-Base interactions energy: -370.141
where: short stacking energy: -156.005
Base-Backbone interact. energy: 1.727
local terms energy: -181.718902
where:
bonds (distance) C4'-P energy: -32.365
bonds (distance) P-C4' energy: -34.030
flat angles C4'-P-C4' energy: -40.406
flat angles P-C4'-P energy: -23.262
tors. eta vs tors. theta energy: -51.656
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: 9
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -510.357905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.357905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.514072 (E_RNA)
where:
Base-Base interactions energy: -352.249
where: short stacking energy: -145.019
Base-Backbone interact. energy: -0.225
local terms energy: -158.040474
where:
bonds (distance) C4'-P energy: -31.422
bonds (distance) P-C4' energy: -30.799
flat angles C4'-P-C4' energy: -32.765
flat angles P-C4'-P energy: -17.928
tors. eta vs tors. theta energy: -45.126
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: 1
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -511.047996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.047996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.240414 (E_RNA)
where:
Base-Base interactions energy: -346.580
where: short stacking energy: -142.775
Base-Backbone interact. energy: 0.833
local terms energy: -166.492985
where:
bonds (distance) C4'-P energy: -31.569
bonds (distance) P-C4' energy: -34.311
flat angles C4'-P-C4' energy: -29.585
flat angles P-C4'-P energy: -22.623
tors. eta vs tors. theta energy: -48.405
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -516.870129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.870129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.307207 (E_RNA)
where:
Base-Base interactions energy: -358.923
where: short stacking energy: -147.018
Base-Backbone interact. energy: -0.183
local terms energy: -158.201406
where:
bonds (distance) C4'-P energy: -29.663
bonds (distance) P-C4' energy: -31.148
flat angles C4'-P-C4' energy: -34.394
flat angles P-C4'-P energy: -19.189
tors. eta vs tors. theta energy: -43.809
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -464.784860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.784860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.530176 (E_RNA)
where:
Base-Base interactions energy: -320.533
where: short stacking energy: -130.511
Base-Backbone interact. energy: -0.644
local terms energy: -144.354056
where:
bonds (distance) C4'-P energy: -37.361
bonds (distance) P-C4' energy: -28.151
flat angles C4'-P-C4' energy: -25.809
flat angles P-C4'-P energy: -20.630
tors. eta vs tors. theta energy: -32.403
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -433.816313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.816313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.481348 (E_RNA)
where:
Base-Base interactions energy: -299.230
where: short stacking energy: -118.476
Base-Backbone interact. energy: -0.272
local terms energy: -134.980206
where:
bonds (distance) C4'-P energy: -24.858
bonds (distance) P-C4' energy: -26.751
flat angles C4'-P-C4' energy: -31.413
flat angles P-C4'-P energy: -21.418
tors. eta vs tors. theta energy: -30.540
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: 4
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -445.605823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.605823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.221388 (E_RNA)
where:
Base-Base interactions energy: -307.935
where: short stacking energy: -118.742
Base-Backbone interact. energy: 2.178
local terms energy: -142.464714
where:
bonds (distance) C4'-P energy: -23.642
bonds (distance) P-C4' energy: -27.825
flat angles C4'-P-C4' energy: -30.150
flat angles P-C4'-P energy: -22.143
tors. eta vs tors. theta energy: -38.705
Dist. restrs. and SS energy: 2.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -414.185047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.185047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.698351 (E_RNA)
where:
Base-Base interactions energy: -285.554
where: short stacking energy: -105.729
Base-Backbone interact. energy: -0.197
local terms energy: -129.947330
where:
bonds (distance) C4'-P energy: -32.811
bonds (distance) P-C4' energy: -20.443
flat angles C4'-P-C4' energy: -31.496
flat angles P-C4'-P energy: -18.147
tors. eta vs tors. theta energy: -27.050
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: 1, replica: 7
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -553.026910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.026910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.809863 (E_RNA)
where:
Base-Base interactions energy: -375.024
where: short stacking energy: -157.601
Base-Backbone interact. energy: -0.414
local terms energy: -178.371810
where:
bonds (distance) C4'-P energy: -34.376
bonds (distance) P-C4' energy: -36.416
flat angles C4'-P-C4' energy: -36.540
flat angles P-C4'-P energy: -25.067
tors. eta vs tors. theta energy: -45.974
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -539.824236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.824236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.323287 (E_RNA)
where:
Base-Base interactions energy: -368.151
where: short stacking energy: -154.484
Base-Backbone interact. energy: -0.264
local terms energy: -171.908262
where:
bonds (distance) C4'-P energy: -33.205
bonds (distance) P-C4' energy: -30.883
flat angles C4'-P-C4' energy: -40.420
flat angles P-C4'-P energy: -22.678
tors. eta vs tors. theta energy: -44.722
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -527.962896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.962896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.506542 (E_RNA)
where:
Base-Base interactions energy: -357.310
where: short stacking energy: -149.529
Base-Backbone interact. energy: -0.205
local terms energy: -170.992301
where:
bonds (distance) C4'-P energy: -34.814
bonds (distance) P-C4' energy: -28.553
flat angles C4'-P-C4' energy: -34.195
flat angles P-C4'-P energy: -25.972
tors. eta vs tors. theta energy: -47.458
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -502.336194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.336194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.691920 (E_RNA)
where:
Base-Base interactions energy: -346.208
where: short stacking energy: -148.681
Base-Backbone interact. energy: -0.010
local terms energy: -156.473950
where:
bonds (distance) C4'-P energy: -19.940
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -37.615
flat angles P-C4'-P energy: -23.923
tors. eta vs tors. theta energy: -45.631
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: 1
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -499.710342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.710342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.258378 (E_RNA)
where:
Base-Base interactions energy: -339.140
where: short stacking energy: -145.512
Base-Backbone interact. energy: -0.532
local terms energy: -160.586489
where:
bonds (distance) C4'-P energy: -28.902
bonds (distance) P-C4' energy: -35.914
flat angles C4'-P-C4' energy: -35.649
flat angles P-C4'-P energy: -19.750
tors. eta vs tors. theta energy: -40.371
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: 3
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -499.006034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.006034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.042868 (E_RNA)
where:
Base-Base interactions energy: -337.097
where: short stacking energy: -145.195
Base-Backbone interact. energy: 1.240
local terms energy: -164.185548
where:
bonds (distance) C4'-P energy: -27.977
bonds (distance) P-C4' energy: -29.625
flat angles C4'-P-C4' energy: -37.277
flat angles P-C4'-P energy: -24.164
tors. eta vs tors. theta energy: -45.142
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: 2
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -493.044575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.044575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.399257 (E_RNA)
where:
Base-Base interactions energy: -342.405
where: short stacking energy: -138.567
Base-Backbone interact. energy: -0.788
local terms energy: -150.205979
where:
bonds (distance) C4'-P energy: -28.030
bonds (distance) P-C4' energy: -25.842
flat angles C4'-P-C4' energy: -28.915
flat angles P-C4'-P energy: -25.459
tors. eta vs tors. theta energy: -41.959
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: 10
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -455.691956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.691956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.789430 (E_RNA)
where:
Base-Base interactions energy: -318.954
where: short stacking energy: -126.089
Base-Backbone interact. energy: 0.356
local terms energy: -138.191606
where:
bonds (distance) C4'-P energy: -27.949
bonds (distance) P-C4' energy: -25.363
flat angles C4'-P-C4' energy: -29.950
flat angles P-C4'-P energy: -19.441
tors. eta vs tors. theta energy: -35.488
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -429.506619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.506619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.596196 (E_RNA)
where:
Base-Base interactions energy: -288.977
where: short stacking energy: -115.919
Base-Backbone interact. energy: 0.037
local terms energy: -141.655838
where:
bonds (distance) C4'-P energy: -32.365
bonds (distance) P-C4' energy: -30.735
flat angles C4'-P-C4' energy: -29.658
flat angles P-C4'-P energy: -19.784
tors. eta vs tors. theta energy: -29.114
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -451.289342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.289342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.022740 (E_RNA)
where:
Base-Base interactions energy: -314.488
where: short stacking energy: -122.150
Base-Backbone interact. energy: -0.122
local terms energy: -137.412502
where:
bonds (distance) C4'-P energy: -26.227
bonds (distance) P-C4' energy: -30.069
flat angles C4'-P-C4' energy: -29.825
flat angles P-C4'-P energy: -18.603
tors. eta vs tors. theta energy: -32.688
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -538.077403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.077403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.641489 (E_RNA)
where:
Base-Base interactions energy: -368.899
where: short stacking energy: -161.291
Base-Backbone interact. energy: 0.484
local terms energy: -170.226385
where:
bonds (distance) C4'-P energy: -31.204
bonds (distance) P-C4' energy: -32.203
flat angles C4'-P-C4' energy: -35.271
flat angles P-C4'-P energy: -22.818
tors. eta vs tors. theta energy: -48.730
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -556.416788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.416788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.161707 (E_RNA)
where:
Base-Base interactions energy: -379.674
where: short stacking energy: -159.664
Base-Backbone interact. energy: -0.163
local terms energy: -177.325045
where:
bonds (distance) C4'-P energy: -32.553
bonds (distance) P-C4' energy: -28.137
flat angles C4'-P-C4' energy: -39.549
flat angles P-C4'-P energy: -24.696
tors. eta vs tors. theta energy: -52.390
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -538.900734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.900734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.314926 (E_RNA)
where:
Base-Base interactions energy: -375.891
where: short stacking energy: -160.986
Base-Backbone interact. energy: -0.315
local terms energy: -163.108684
where:
bonds (distance) C4'-P energy: -27.715
bonds (distance) P-C4' energy: -30.935
flat angles C4'-P-C4' energy: -34.714
flat angles P-C4'-P energy: -22.909
tors. eta vs tors. theta energy: -46.836
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: 9
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -506.840025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.840025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.202067 (E_RNA)
where:
Base-Base interactions energy: -337.351
where: short stacking energy: -140.466
Base-Backbone interact. energy: -1.581
local terms energy: -168.269901
where:
bonds (distance) C4'-P energy: -27.950
bonds (distance) P-C4' energy: -35.588
flat angles C4'-P-C4' energy: -35.965
flat angles P-C4'-P energy: -27.724
tors. eta vs tors. theta energy: -41.043
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -500.714946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.714946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.275075 (E_RNA)
where:
Base-Base interactions energy: -351.077
where: short stacking energy: -143.633
Base-Backbone interact. energy: -0.429
local terms energy: -149.768856
where:
bonds (distance) C4'-P energy: -34.525
bonds (distance) P-C4' energy: -25.676
flat angles C4'-P-C4' energy: -28.932
flat angles P-C4'-P energy: -21.595
tors. eta vs tors. theta energy: -39.041
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -491.752385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.752385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.108024 (E_RNA)
where:
Base-Base interactions energy: -329.047
where: short stacking energy: -133.593
Base-Backbone interact. energy: -0.251
local terms energy: -162.809950
where:
bonds (distance) C4'-P energy: -31.252
bonds (distance) P-C4' energy: -31.238
flat angles C4'-P-C4' energy: -36.284
flat angles P-C4'-P energy: -22.092
tors. eta vs tors. theta energy: -41.944
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: 7, replica: 3
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -488.958904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.958904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.318035 (E_RNA)
where:
Base-Base interactions energy: -336.271
where: short stacking energy: -139.393
Base-Backbone interact. energy: -1.006
local terms energy: -152.040411
where:
bonds (distance) C4'-P energy: -20.757
bonds (distance) P-C4' energy: -28.722
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -25.207
tors. eta vs tors. theta energy: -44.928
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: 10
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -462.568129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.568129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.466401 (E_RNA)
where:
Base-Base interactions energy: -322.669
where: short stacking energy: -129.155
Base-Backbone interact. energy: 0.274
local terms energy: -141.071150
where:
bonds (distance) C4'-P energy: -25.203
bonds (distance) P-C4' energy: -29.536
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -21.362
tors. eta vs tors. theta energy: -33.736
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: 9, replica: 5
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -441.744737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.744737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.892112 (E_RNA)
where:
Base-Base interactions energy: -290.982
where: short stacking energy: -122.004
Base-Backbone interact. energy: -0.292
local terms energy: -151.618501
where:
bonds (distance) C4'-P energy: -27.294
bonds (distance) P-C4' energy: -35.355
flat angles C4'-P-C4' energy: -27.528
flat angles P-C4'-P energy: -27.893
tors. eta vs tors. theta energy: -33.547
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -431.285952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.285952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.231337 (E_RNA)
where:
Base-Base interactions energy: -285.807
where: short stacking energy: -111.989
Base-Backbone interact. energy: -0.281
local terms energy: -146.143078
where:
bonds (distance) C4'-P energy: -22.527
bonds (distance) P-C4' energy: -27.449
flat angles C4'-P-C4' energy: -37.956
flat angles P-C4'-P energy: -26.704
tors. eta vs tors. theta energy: -31.507
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: 7
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -561.433291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.433291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.098376 (E_RNA)
where:
Base-Base interactions energy: -384.891
where: short stacking energy: -155.239
Base-Backbone interact. energy: 0.085
local terms energy: -177.292411
where:
bonds (distance) C4'-P energy: -36.285
bonds (distance) P-C4' energy: -31.852
flat angles C4'-P-C4' energy: -35.179
flat angles P-C4'-P energy: -26.489
tors. eta vs tors. theta energy: -47.488
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -551.881216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.881216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.571026 (E_RNA)
where:
Base-Base interactions energy: -370.474
where: short stacking energy: -151.664
Base-Backbone interact. energy: -0.614
local terms energy: -181.483818
where:
bonds (distance) C4'-P energy: -33.843
bonds (distance) P-C4' energy: -34.036
flat angles C4'-P-C4' energy: -36.679
flat angles P-C4'-P energy: -27.814
tors. eta vs tors. theta energy: -49.112
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -535.922732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.922732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.788500 (E_RNA)
where:
Base-Base interactions energy: -366.823
where: short stacking energy: -161.472
Base-Backbone interact. energy: -0.883
local terms energy: -169.082102
where:
bonds (distance) C4'-P energy: -31.127
bonds (distance) P-C4' energy: -34.010
flat angles C4'-P-C4' energy: -30.664
flat angles P-C4'-P energy: -26.383
tors. eta vs tors. theta energy: -46.898
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -501.832662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.832662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.574299 (E_RNA)
where:
Base-Base interactions energy: -333.947
where: short stacking energy: -141.402
Base-Backbone interact. energy: -0.050
local terms energy: -168.577586
where:
bonds (distance) C4'-P energy: -28.034
bonds (distance) P-C4' energy: -34.049
flat angles C4'-P-C4' energy: -33.781
flat angles P-C4'-P energy: -25.508
tors. eta vs tors. theta energy: -47.205
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -505.196350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.196350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.280743 (E_RNA)
where:
Base-Base interactions energy: -339.709
where: short stacking energy: -134.703
Base-Backbone interact. energy: -0.553
local terms energy: -165.018142
where:
bonds (distance) C4'-P energy: -33.110
bonds (distance) P-C4' energy: -30.119
flat angles C4'-P-C4' energy: -34.759
flat angles P-C4'-P energy: -28.388
tors. eta vs tors. theta energy: -38.643
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -472.695911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.695911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.933793 (E_RNA)
where:
Base-Base interactions energy: -323.381
where: short stacking energy: -131.484
Base-Backbone interact. energy: -0.733
local terms energy: -148.819581
where:
bonds (distance) C4'-P energy: -30.660
bonds (distance) P-C4' energy: -36.390
flat angles C4'-P-C4' energy: -25.005
flat angles P-C4'-P energy: -18.172
tors. eta vs tors. theta energy: -38.594
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -464.926206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.926206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.347172 (E_RNA)
where:
Base-Base interactions energy: -330.474
where: short stacking energy: -133.120
Base-Backbone interact. energy: -0.447
local terms energy: -134.426347
where:
bonds (distance) C4'-P energy: -24.587
bonds (distance) P-C4' energy: -19.835
flat angles C4'-P-C4' energy: -34.331
flat angles P-C4'-P energy: -18.150
tors. eta vs tors. theta energy: -37.524
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -454.055577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.055577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.904716 (E_RNA)
where:
Base-Base interactions energy: -310.905
where: short stacking energy: -118.325
Base-Backbone interact. energy: -0.775
local terms energy: -143.224857
where:
bonds (distance) C4'-P energy: -27.509
bonds (distance) P-C4' energy: -24.862
flat angles C4'-P-C4' energy: -36.071
flat angles P-C4'-P energy: -21.725
tors. eta vs tors. theta energy: -33.058
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -455.187205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.187205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.347705 (E_RNA)
where:
Base-Base interactions energy: -317.718
where: short stacking energy: -130.549
Base-Backbone interact. energy: -2.356
local terms energy: -136.273966
where:
bonds (distance) C4'-P energy: -29.682
bonds (distance) P-C4' energy: -23.862
flat angles C4'-P-C4' energy: -28.076
flat angles P-C4'-P energy: -17.791
tors. eta vs tors. theta energy: -36.864
Dist. restrs. and SS energy: 1.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -424.299513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.299513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.834438 (E_RNA)
where:
Base-Base interactions energy: -292.625
where: short stacking energy: -109.616
Base-Backbone interact. energy: -1.188
local terms energy: -131.021817
where:
bonds (distance) C4'-P energy: -22.079
bonds (distance) P-C4' energy: -26.668
flat angles C4'-P-C4' energy: -29.429
flat angles P-C4'-P energy: -20.798
tors. eta vs tors. theta energy: -32.048
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: 7
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -566.808251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.808251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.267629 (E_RNA)
where:
Base-Base interactions energy: -393.304
where: short stacking energy: -167.090
Base-Backbone interact. energy: 2.356
local terms energy: -176.319844
where:
bonds (distance) C4'-P energy: -33.118
bonds (distance) P-C4' energy: -36.451
flat angles C4'-P-C4' energy: -40.088
flat angles P-C4'-P energy: -19.194
tors. eta vs tors. theta energy: -47.469
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: 8
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -548.425372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.425372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.044977 (E_RNA)
where:
Base-Base interactions energy: -367.021
where: short stacking energy: -166.276
Base-Backbone interact. energy: 0.236
local terms energy: -182.260394
where:
bonds (distance) C4'-P energy: -38.446
bonds (distance) P-C4' energy: -36.521
flat angles C4'-P-C4' energy: -36.940
flat angles P-C4'-P energy: -19.707
tors. eta vs tors. theta energy: -50.647
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -541.336956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.336956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.635277 (E_RNA)
where:
Base-Base interactions energy: -378.146
where: short stacking energy: -159.819
Base-Backbone interact. energy: -0.801
local terms energy: -162.687391
where:
bonds (distance) C4'-P energy: -30.476
bonds (distance) P-C4' energy: -26.235
flat angles C4'-P-C4' energy: -33.626
flat angles P-C4'-P energy: -26.116
tors. eta vs tors. theta energy: -46.235
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -511.018462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.018462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.215062 (E_RNA)
where:
Base-Base interactions energy: -357.722
where: short stacking energy: -148.979
Base-Backbone interact. energy: 0.608
local terms energy: -154.100871
where:
bonds (distance) C4'-P energy: -26.955
bonds (distance) P-C4' energy: -31.910
flat angles C4'-P-C4' energy: -37.020
flat angles P-C4'-P energy: -18.041
tors. eta vs tors. theta energy: -40.175
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: 5, replica: 9
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -500.044739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.044739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.186695 (E_RNA)
where:
Base-Base interactions energy: -337.905
where: short stacking energy: -132.129
Base-Backbone interact. energy: -1.034
local terms energy: -162.247579
where:
bonds (distance) C4'-P energy: -31.420
bonds (distance) P-C4' energy: -35.007
flat angles C4'-P-C4' energy: -33.852
flat angles P-C4'-P energy: -21.926
tors. eta vs tors. theta energy: -40.043
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: 6, replica: 3
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -492.908827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.908827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.028674 (E_RNA)
where:
Base-Base interactions energy: -350.737
where: short stacking energy: -137.877
Base-Backbone interact. energy: -0.431
local terms energy: -141.861215
where:
bonds (distance) C4'-P energy: -29.546
bonds (distance) P-C4' energy: -36.727
flat angles C4'-P-C4' energy: -18.721
flat angles P-C4'-P energy: -22.089
tors. eta vs tors. theta energy: -34.778
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: 7, replica: 2
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -476.724810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.724810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.577260 (E_RNA)
where:
Base-Base interactions energy: -307.307
where: short stacking energy: -124.581
Base-Backbone interact. energy: -0.239
local terms energy: -170.030971
where:
bonds (distance) C4'-P energy: -35.125
bonds (distance) P-C4' energy: -32.788
flat angles C4'-P-C4' energy: -37.743
flat angles P-C4'-P energy: -22.814
tors. eta vs tors. theta energy: -41.562
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -472.818383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.818383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.852875 (E_RNA)
where:
Base-Base interactions energy: -329.337
where: short stacking energy: -144.992
Base-Backbone interact. energy: -0.285
local terms energy: -144.230513
where:
bonds (distance) C4'-P energy: -24.418
bonds (distance) P-C4' energy: -28.155
flat angles C4'-P-C4' energy: -28.426
flat angles P-C4'-P energy: -19.119
tors. eta vs tors. theta energy: -44.113
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: 9, replica: 10
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -463.995986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.995986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.668108 (E_RNA)
where:
Base-Base interactions energy: -326.715
where: short stacking energy: -131.084
Base-Backbone interact. energy: -0.308
local terms energy: -137.645035
where:
bonds (distance) C4'-P energy: -31.279
bonds (distance) P-C4' energy: -26.838
flat angles C4'-P-C4' energy: -29.771
flat angles P-C4'-P energy: -17.210
tors. eta vs tors. theta energy: -32.548
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: 5
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -420.298982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.298982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.966803 (E_RNA)
where:
Base-Base interactions energy: -289.026
where: short stacking energy: -117.193
Base-Backbone interact. energy: -0.547
local terms energy: -131.393662
where:
bonds (distance) C4'-P energy: -24.321
bonds (distance) P-C4' energy: -26.420
flat angles C4'-P-C4' energy: -29.808
flat angles P-C4'-P energy: -23.729
tors. eta vs tors. theta energy: -27.115
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -563.808423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.808423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.784132 (E_RNA)
where:
Base-Base interactions energy: -379.893
where: short stacking energy: -160.413
Base-Backbone interact. energy: -0.747
local terms energy: -184.144620
where:
bonds (distance) C4'-P energy: -35.163
bonds (distance) P-C4' energy: -33.562
flat angles C4'-P-C4' energy: -38.657
flat angles P-C4'-P energy: -25.543
tors. eta vs tors. theta energy: -51.220
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -544.692823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.692823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.261394 (E_RNA)
where:
Base-Base interactions energy: -386.069
where: short stacking energy: -161.947
Base-Backbone interact. energy: -0.570
local terms energy: -158.622155
where:
bonds (distance) C4'-P energy: -27.089
bonds (distance) P-C4' energy: -33.691
flat angles C4'-P-C4' energy: -26.652
flat angles P-C4'-P energy: -21.199
tors. eta vs tors. theta energy: -49.991
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -534.446731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.446731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.611782 (E_RNA)
where:
Base-Base interactions energy: -366.478
where: short stacking energy: -142.614
Base-Backbone interact. energy: -0.727
local terms energy: -167.407128
where:
bonds (distance) C4'-P energy: -30.923
bonds (distance) P-C4' energy: -30.016
flat angles C4'-P-C4' energy: -36.741
flat angles P-C4'-P energy: -24.166
tors. eta vs tors. theta energy: -45.561
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: 1
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -511.595031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.595031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.643425 (E_RNA)
where:
Base-Base interactions energy: -350.429
where: short stacking energy: -146.172
Base-Backbone interact. energy: 0.243
local terms energy: -162.457284
where:
bonds (distance) C4'-P energy: -27.976
bonds (distance) P-C4' energy: -29.995
flat angles C4'-P-C4' energy: -32.750
flat angles P-C4'-P energy: -27.145
tors. eta vs tors. theta energy: -44.592
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -511.085429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.085429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.997683 (E_RNA)
where:
Base-Base interactions energy: -367.397
where: short stacking energy: -146.211
Base-Backbone interact. energy: -0.138
local terms energy: -144.462724
where:
bonds (distance) C4'-P energy: -29.498
bonds (distance) P-C4' energy: -22.590
flat angles C4'-P-C4' energy: -32.477
flat angles P-C4'-P energy: -16.972
tors. eta vs tors. theta energy: -42.926
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: 6, replica: 9
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -478.476967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.476967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.923922 (E_RNA)
where:
Base-Base interactions energy: -326.148
where: short stacking energy: -145.338
Base-Backbone interact. energy: 0.188
local terms energy: -152.964487
where:
bonds (distance) C4'-P energy: -27.030
bonds (distance) P-C4' energy: -33.093
flat angles C4'-P-C4' energy: -29.877
flat angles P-C4'-P energy: -21.600
tors. eta vs tors. theta energy: -41.365
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: 4
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -489.526970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.526970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.428368 (E_RNA)
where:
Base-Base interactions energy: -334.037
where: short stacking energy: -139.539
Base-Backbone interact. energy: -0.381
local terms energy: -156.010711
where:
bonds (distance) C4'-P energy: -31.176
bonds (distance) P-C4' energy: -31.804
flat angles C4'-P-C4' energy: -35.343
flat angles P-C4'-P energy: -17.936
tors. eta vs tors. theta energy: -39.752
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: 8, replica: 2
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -450.457683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.457683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.083563 (E_RNA)
where:
Base-Base interactions energy: -317.261
where: short stacking energy: -124.285
Base-Backbone interact. energy: -1.493
local terms energy: -132.329578
where:
bonds (distance) C4'-P energy: -28.331
bonds (distance) P-C4' energy: -16.739
flat angles C4'-P-C4' energy: -33.699
flat angles P-C4'-P energy: -13.090
tors. eta vs tors. theta energy: -40.471
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: 5
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -438.698686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.698686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.459240 (E_RNA)
where:
Base-Base interactions energy: -311.083
where: short stacking energy: -118.401
Base-Backbone interact. energy: -0.284
local terms energy: -128.092646
where:
bonds (distance) C4'-P energy: -23.007
bonds (distance) P-C4' energy: -29.485
flat angles C4'-P-C4' energy: -28.065
flat angles P-C4'-P energy: -18.026
tors. eta vs tors. theta energy: -29.511
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -435.156519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.156519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.656631 (E_RNA)
where:
Base-Base interactions energy: -307.099
where: short stacking energy: -106.508
Base-Backbone interact. energy: -0.213
local terms energy: -128.344697
where:
bonds (distance) C4'-P energy: -30.672
bonds (distance) P-C4' energy: -32.182
flat angles C4'-P-C4' energy: -30.423
flat angles P-C4'-P energy: -5.172
tors. eta vs tors. theta energy: -29.895
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -558.571710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.571710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.452364 (E_RNA)
where:
Base-Base interactions energy: -385.177
where: short stacking energy: -160.035
Base-Backbone interact. energy: -1.039
local terms energy: -173.235921
where:
bonds (distance) C4'-P energy: -37.656
bonds (distance) P-C4' energy: -30.461
flat angles C4'-P-C4' energy: -39.062
flat angles P-C4'-P energy: -22.417
tors. eta vs tors. theta energy: -43.640
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: 2, replica: 8
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -531.310578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.310578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.753807 (E_RNA)
where:
Base-Base interactions energy: -362.660
where: short stacking energy: -153.010
Base-Backbone interact. energy: -0.390
local terms energy: -168.704052
where:
bonds (distance) C4'-P energy: -28.545
bonds (distance) P-C4' energy: -31.585
flat angles C4'-P-C4' energy: -35.810
flat angles P-C4'-P energy: -27.766
tors. eta vs tors. theta energy: -44.998
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: 335
Temperature: 1.000000
Total energy: -528.595713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.595713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.272435 (E_RNA)
where:
Base-Base interactions energy: -360.705
where: short stacking energy: -146.697
Base-Backbone interact. energy: -0.591
local terms energy: -167.976888
where:
bonds (distance) C4'-P energy: -32.472
bonds (distance) P-C4' energy: -33.518
flat angles C4'-P-C4' energy: -31.995
flat angles P-C4'-P energy: -21.795
tors. eta vs tors. theta energy: -48.197
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: 4, replica: 3
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -508.772092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.772092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.360796 (E_RNA)
where:
Base-Base interactions energy: -353.246
where: short stacking energy: -140.932
Base-Backbone interact. energy: -1.971
local terms energy: -154.143616
where:
bonds (distance) C4'-P energy: -29.589
bonds (distance) P-C4' energy: -27.340
flat angles C4'-P-C4' energy: -30.608
flat angles P-C4'-P energy: -22.011
tors. eta vs tors. theta energy: -44.596
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -486.593306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.593306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.248471 (E_RNA)
where:
Base-Base interactions energy: -335.724
where: short stacking energy: -134.915
Base-Backbone interact. energy: -0.272
local terms energy: -151.253026
where:
bonds (distance) C4'-P energy: -29.335
bonds (distance) P-C4' energy: -32.429
flat angles C4'-P-C4' energy: -25.800
flat angles P-C4'-P energy: -21.164
tors. eta vs tors. theta energy: -42.525
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: 6, replica: 4
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -478.152013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.152013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.073315 (E_RNA)
where:
Base-Base interactions energy: -326.488
where: short stacking energy: -136.169
Base-Backbone interact. energy: -0.153
local terms energy: -152.432300
where:
bonds (distance) C4'-P energy: -27.331
bonds (distance) P-C4' energy: -32.344
flat angles C4'-P-C4' energy: -32.177
flat angles P-C4'-P energy: -20.732
tors. eta vs tors. theta energy: -39.849
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: 9
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -466.055312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.055312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.716392 (E_RNA)
where:
Base-Base interactions energy: -319.889
where: short stacking energy: -133.986
Base-Backbone interact. energy: 0.939
local terms energy: -147.766644
where:
bonds (distance) C4'-P energy: -26.301
bonds (distance) P-C4' energy: -31.873
flat angles C4'-P-C4' energy: -31.430
flat angles P-C4'-P energy: -22.449
tors. eta vs tors. theta energy: -35.714
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -469.256413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.256413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.075545 (E_RNA)
where:
Base-Base interactions energy: -332.302
where: short stacking energy: -140.017
Base-Backbone interact. energy: -0.320
local terms energy: -137.452731
where:
bonds (distance) C4'-P energy: -26.588
bonds (distance) P-C4' energy: -29.402
flat angles C4'-P-C4' energy: -25.515
flat angles P-C4'-P energy: -15.110
tors. eta vs tors. theta energy: -40.838
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: 9, replica: 5
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -410.468534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.468534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.130279 (E_RNA)
where:
Base-Base interactions energy: -291.446
where: short stacking energy: -108.909
Base-Backbone interact. energy: -0.181
local terms energy: -119.502515
where:
bonds (distance) C4'-P energy: -16.633
bonds (distance) P-C4' energy: -32.130
flat angles C4'-P-C4' energy: -30.426
flat angles P-C4'-P energy: -15.338
tors. eta vs tors. theta energy: -24.975
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -433.371840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.371840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.881919 (E_RNA)
where:
Base-Base interactions energy: -302.675
where: short stacking energy: -119.152
Base-Backbone interact. energy: -0.425
local terms energy: -130.781819
where:
bonds (distance) C4'-P energy: -19.345
bonds (distance) P-C4' energy: -19.036
flat angles C4'-P-C4' energy: -33.013
flat angles P-C4'-P energy: -18.193
tors. eta vs tors. theta energy: -41.195
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: 8
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -535.284711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.284711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.602857 (E_RNA)
where:
Base-Base interactions energy: -358.623
where: short stacking energy: -152.077
Base-Backbone interact. energy: -0.936
local terms energy: -177.043894
where:
bonds (distance) C4'-P energy: -37.166
bonds (distance) P-C4' energy: -34.860
flat angles C4'-P-C4' energy: -36.858
flat angles P-C4'-P energy: -21.756
tors. eta vs tors. theta energy: -46.404
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: 2, replica: 7
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -549.826076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.826076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.488212 (E_RNA)
where:
Base-Base interactions energy: -374.922
where: short stacking energy: -156.731
Base-Backbone interact. energy: -1.176
local terms energy: -174.389752
where:
bonds (distance) C4'-P energy: -33.946
bonds (distance) P-C4' energy: -34.530
flat angles C4'-P-C4' energy: -36.664
flat angles P-C4'-P energy: -21.395
tors. eta vs tors. theta energy: -47.854
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -532.938453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.938453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.293825 (E_RNA)
where:
Base-Base interactions energy: -371.217
where: short stacking energy: -159.735
Base-Backbone interact. energy: -0.690
local terms energy: -161.386645
where:
bonds (distance) C4'-P energy: -25.628
bonds (distance) P-C4' energy: -35.799
flat angles C4'-P-C4' energy: -32.588
flat angles P-C4'-P energy: -16.908
tors. eta vs tors. theta energy: -50.464
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -503.434988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.434988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.725674 (E_RNA)
where:
Base-Base interactions energy: -341.674
where: short stacking energy: -141.750
Base-Backbone interact. energy: -0.304
local terms energy: -161.748085
where:
bonds (distance) C4'-P energy: -33.573
bonds (distance) P-C4' energy: -32.907
flat angles C4'-P-C4' energy: -33.259
flat angles P-C4'-P energy: -19.812
tors. eta vs tors. theta energy: -42.197
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: 5, replica: 4
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -472.382133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.382133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.261086 (E_RNA)
where:
Base-Base interactions energy: -327.270
where: short stacking energy: -121.559
Base-Backbone interact. energy: -0.731
local terms energy: -145.260463
where:
bonds (distance) C4'-P energy: -28.278
bonds (distance) P-C4' energy: -32.336
flat angles C4'-P-C4' energy: -30.638
flat angles P-C4'-P energy: -20.720
tors. eta vs tors. theta energy: -33.289
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -497.343504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.343504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.079316 (E_RNA)
where:
Base-Base interactions energy: -353.374
where: short stacking energy: -145.648
Base-Backbone interact. energy: -0.093
local terms energy: -144.612964
where:
bonds (distance) C4'-P energy: -24.548
bonds (distance) P-C4' energy: -23.718
flat angles C4'-P-C4' energy: -31.220
flat angles P-C4'-P energy: -23.945
tors. eta vs tors. theta energy: -41.182
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -464.203968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.203968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.319381 (E_RNA)
where:
Base-Base interactions energy: -315.538
where: short stacking energy: -127.217
Base-Backbone interact. energy: -0.155
local terms energy: -149.627123
where:
bonds (distance) C4'-P energy: -28.321
bonds (distance) P-C4' energy: -33.714
flat angles C4'-P-C4' energy: -29.141
flat angles P-C4'-P energy: -20.812
tors. eta vs tors. theta energy: -37.639
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -450.847024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.847024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.684106 (E_RNA)
where:
Base-Base interactions energy: -312.005
where: short stacking energy: -118.709
Base-Backbone interact. energy: -0.926
local terms energy: -138.752953
where:
bonds (distance) C4'-P energy: -18.437
bonds (distance) P-C4' energy: -31.065
flat angles C4'-P-C4' energy: -34.900
flat angles P-C4'-P energy: -16.943
tors. eta vs tors. theta energy: -37.408
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: 9, replica: 10
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -457.136943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.136943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.585858 (E_RNA)
where:
Base-Base interactions energy: -321.434
where: short stacking energy: -124.818
Base-Backbone interact. energy: -0.905
local terms energy: -135.246571
where:
bonds (distance) C4'-P energy: -12.835
bonds (distance) P-C4' energy: -26.909
flat angles C4'-P-C4' energy: -31.578
flat angles P-C4'-P energy: -26.083
tors. eta vs tors. theta energy: -37.842
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -445.609028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.609028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.862593 (E_RNA)
where:
Base-Base interactions energy: -303.963
where: short stacking energy: -115.208
Base-Backbone interact. energy: -0.308
local terms energy: -141.592065
where:
bonds (distance) C4'-P energy: -27.628
bonds (distance) P-C4' energy: -26.721
flat angles C4'-P-C4' energy: -32.649
flat angles P-C4'-P energy: -20.573
tors. eta vs tors. theta energy: -34.022
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -543.171886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.171886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.818555 (E_RNA)
where:
Base-Base interactions energy: -366.111
where: short stacking energy: -160.412
Base-Backbone interact. energy: 0.146
local terms energy: -177.853407
where:
bonds (distance) C4'-P energy: -37.146
bonds (distance) P-C4' energy: -36.254
flat angles C4'-P-C4' energy: -34.935
flat angles P-C4'-P energy: -22.734
tors. eta vs tors. theta energy: -46.784
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: 2, replica: 7
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -538.666995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.666995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.996206 (E_RNA)
where:
Base-Base interactions energy: -360.005
where: short stacking energy: -144.043
Base-Backbone interact. energy: -0.620
local terms energy: -178.371217
where:
bonds (distance) C4'-P energy: -32.808
bonds (distance) P-C4' energy: -37.212
flat angles C4'-P-C4' energy: -35.752
flat angles P-C4'-P energy: -23.758
tors. eta vs tors. theta energy: -48.841
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -538.655819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.655819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.158297 (E_RNA)
where:
Base-Base interactions energy: -367.117
where: short stacking energy: -143.436
Base-Backbone interact. energy: 2.154
local terms energy: -174.195736
where:
bonds (distance) C4'-P energy: -30.316
bonds (distance) P-C4' energy: -35.280
flat angles C4'-P-C4' energy: -39.153
flat angles P-C4'-P energy: -24.843
tors. eta vs tors. theta energy: -44.604
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: 3
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -501.707026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.707026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.956821 (E_RNA)
where:
Base-Base interactions energy: -340.334
where: short stacking energy: -129.481
Base-Backbone interact. energy: 0.054
local terms energy: -161.676788
where:
bonds (distance) C4'-P energy: -31.785
bonds (distance) P-C4' energy: -32.194
flat angles C4'-P-C4' energy: -39.335
flat angles P-C4'-P energy: -24.015
tors. eta vs tors. theta energy: -34.347
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -497.251694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.251694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.381157 (E_RNA)
where:
Base-Base interactions energy: -358.387
where: short stacking energy: -140.227
Base-Backbone interact. energy: -0.640
local terms energy: -139.354329
where:
bonds (distance) C4'-P energy: -26.520
bonds (distance) P-C4' energy: -29.623
flat angles C4'-P-C4' energy: -26.820
flat angles P-C4'-P energy: -19.998
tors. eta vs tors. theta energy: -36.394
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -482.475276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.475276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.942504 (E_RNA)
where:
Base-Base interactions energy: -345.701
where: short stacking energy: -136.683
Base-Backbone interact. energy: -0.297
local terms energy: -136.944516
where:
bonds (distance) C4'-P energy: -23.732
bonds (distance) P-C4' energy: -28.028
flat angles C4'-P-C4' energy: -30.061
flat angles P-C4'-P energy: -18.013
tors. eta vs tors. theta energy: -37.112
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: 9
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -465.306743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.306743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.351979 (E_RNA)
where:
Base-Base interactions energy: -318.043
where: short stacking energy: -131.366
Base-Backbone interact. energy: -0.186
local terms energy: -148.123225
where:
bonds (distance) C4'-P energy: -32.561
bonds (distance) P-C4' energy: -27.683
flat angles C4'-P-C4' energy: -32.227
flat angles P-C4'-P energy: -20.568
tors. eta vs tors. theta energy: -35.085
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: 8, replica: 10
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -451.197205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.197205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.756022 (E_RNA)
where:
Base-Base interactions energy: -308.817
where: short stacking energy: -122.280
Base-Backbone interact. energy: -0.378
local terms energy: -143.561999
where:
bonds (distance) C4'-P energy: -18.880
bonds (distance) P-C4' energy: -34.050
flat angles C4'-P-C4' energy: -30.666
flat angles P-C4'-P energy: -15.817
tors. eta vs tors. theta energy: -44.149
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: 9, replica: 2
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -454.682546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.682546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.332419 (E_RNA)
where:
Base-Base interactions energy: -315.114
where: short stacking energy: -122.753
Base-Backbone interact. energy: -0.165
local terms energy: -140.053247
where:
bonds (distance) C4'-P energy: -17.450
bonds (distance) P-C4' energy: -27.321
flat angles C4'-P-C4' energy: -29.015
flat angles P-C4'-P energy: -19.525
tors. eta vs tors. theta energy: -46.743
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: 5
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -439.985819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.985819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.228667 (E_RNA)
where:
Base-Base interactions energy: -313.320
where: short stacking energy: -123.446
Base-Backbone interact. energy: -0.675
local terms energy: -127.233798
where:
bonds (distance) C4'-P energy: -25.677
bonds (distance) P-C4' energy: -27.943
flat angles C4'-P-C4' energy: -27.372
flat angles P-C4'-P energy: -13.585
tors. eta vs tors. theta energy: -32.657
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -545.724084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.724084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.105384 (E_RNA)
where:
Base-Base interactions energy: -366.979
where: short stacking energy: -154.426
Base-Backbone interact. energy: -0.203
local terms energy: -178.922686
where:
bonds (distance) C4'-P energy: -30.944
bonds (distance) P-C4' energy: -33.540
flat angles C4'-P-C4' energy: -35.127
flat angles P-C4'-P energy: -29.219
tors. eta vs tors. theta energy: -50.093
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: 338
Temperature: 0.950000
Total energy: -538.207417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.207417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.947859 (E_RNA)
where:
Base-Base interactions energy: -351.506
where: short stacking energy: -144.432
Base-Backbone interact. energy: -0.536
local terms energy: -186.905961
where:
bonds (distance) C4'-P energy: -35.334
bonds (distance) P-C4' energy: -36.149
flat angles C4'-P-C4' energy: -36.370
flat angles P-C4'-P energy: -29.184
tors. eta vs tors. theta energy: -49.869
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: 6
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -520.761619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.761619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.597370 (E_RNA)
where:
Base-Base interactions energy: -358.021
where: short stacking energy: -138.419
Base-Backbone interact. energy: -0.270
local terms energy: -163.306383
where:
bonds (distance) C4'-P energy: -30.385
bonds (distance) P-C4' energy: -32.493
flat angles C4'-P-C4' energy: -33.791
flat angles P-C4'-P energy: -26.390
tors. eta vs tors. theta energy: -40.248
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: 4, replica: 3
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -509.148214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.148214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.213981 (E_RNA)
where:
Base-Base interactions energy: -345.250
where: short stacking energy: -143.442
Base-Backbone interact. energy: -0.408
local terms energy: -164.556399
where:
bonds (distance) C4'-P energy: -33.910
bonds (distance) P-C4' energy: -33.346
flat angles C4'-P-C4' energy: -35.329
flat angles P-C4'-P energy: -21.829
tors. eta vs tors. theta energy: -40.142
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: 338
Temperature: 1.100000
Total energy: -492.686536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.686536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.098692 (E_RNA)
where:
Base-Base interactions energy: -334.919
where: short stacking energy: -137.870
Base-Backbone interact. energy: -0.562
local terms energy: -157.617157
where:
bonds (distance) C4'-P energy: -24.324
bonds (distance) P-C4' energy: -30.311
flat angles C4'-P-C4' energy: -36.411
flat angles P-C4'-P energy: -27.888
tors. eta vs tors. theta energy: -38.682
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -494.744553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.744553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.948670 (E_RNA)
where:
Base-Base interactions energy: -330.593
where: short stacking energy: -133.952
Base-Backbone interact. energy: -0.634
local terms energy: -163.720931
where:
bonds (distance) C4'-P energy: -30.984
bonds (distance) P-C4' energy: -34.883
flat angles C4'-P-C4' energy: -38.877
flat angles P-C4'-P energy: -19.071
tors. eta vs tors. theta energy: -39.906
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: 10
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -480.888978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.888978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.302439 (E_RNA)
where:
Base-Base interactions energy: -333.578
where: short stacking energy: -123.620
Base-Backbone interact. energy: -0.696
local terms energy: -147.029029
where:
bonds (distance) C4'-P energy: -32.968
bonds (distance) P-C4' energy: -26.212
flat angles C4'-P-C4' energy: -32.992
flat angles P-C4'-P energy: -18.706
tors. eta vs tors. theta energy: -36.151
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: 9
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -467.341130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.341130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.620847 (E_RNA)
where:
Base-Base interactions energy: -324.483
where: short stacking energy: -124.254
Base-Backbone interact. energy: -0.457
local terms energy: -142.680664
where:
bonds (distance) C4'-P energy: -27.217
bonds (distance) P-C4' energy: -31.276
flat angles C4'-P-C4' energy: -30.012
flat angles P-C4'-P energy: -18.876
tors. eta vs tors. theta energy: -35.300
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -454.314584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.314584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.199142 (E_RNA)
where:
Base-Base interactions energy: -322.632
where: short stacking energy: -127.762
Base-Backbone interact. energy: -0.179
local terms energy: -132.388382
where:
bonds (distance) C4'-P energy: -25.976
bonds (distance) P-C4' energy: -27.139
flat angles C4'-P-C4' energy: -25.840
flat angles P-C4'-P energy: -17.933
tors. eta vs tors. theta energy: -35.500
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -439.621704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.621704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.971862 (E_RNA)
where:
Base-Base interactions energy: -312.513
where: short stacking energy: -116.598
Base-Backbone interact. energy: -0.670
local terms energy: -126.788875
where:
bonds (distance) C4'-P energy: -28.960
bonds (distance) P-C4' energy: -29.145
flat angles C4'-P-C4' energy: -20.686
flat angles P-C4'-P energy: -17.490
tors. eta vs tors. theta energy: -30.507
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: 8
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -550.622524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.622524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.639465 (E_RNA)
where:
Base-Base interactions energy: -373.063
where: short stacking energy: -168.992
Base-Backbone interact. energy: -0.027
local terms energy: -178.549425
where:
bonds (distance) C4'-P energy: -28.020
bonds (distance) P-C4' energy: -35.968
flat angles C4'-P-C4' energy: -40.771
flat angles P-C4'-P energy: -26.664
tors. eta vs tors. theta energy: -47.127
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: 2, replica: 6
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -536.328144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.328144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.824751 (E_RNA)
where:
Base-Base interactions energy: -365.605
where: short stacking energy: -151.830
Base-Backbone interact. energy: -0.870
local terms energy: -170.349635
where:
bonds (distance) C4'-P energy: -36.201
bonds (distance) P-C4' energy: -30.331
flat angles C4'-P-C4' energy: -36.008
flat angles P-C4'-P energy: -25.204
tors. eta vs tors. theta energy: -42.605
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -552.032141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.032141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.430859 (E_RNA)
where:
Base-Base interactions energy: -374.836
where: short stacking energy: -156.728
Base-Backbone interact. energy: -1.733
local terms energy: -175.862052
where:
bonds (distance) C4'-P energy: -31.950
bonds (distance) P-C4' energy: -30.307
flat angles C4'-P-C4' energy: -37.909
flat angles P-C4'-P energy: -24.270
tors. eta vs tors. theta energy: -51.427
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: 339
Temperature: 1.050000
Total energy: -507.340842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.340842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.007749 (E_RNA)
where:
Base-Base interactions energy: -342.310
where: short stacking energy: -151.228
Base-Backbone interact. energy: -0.841
local terms energy: -164.856436
where:
bonds (distance) C4'-P energy: -33.689
bonds (distance) P-C4' energy: -30.630
flat angles C4'-P-C4' energy: -34.932
flat angles P-C4'-P energy: -20.915
tors. eta vs tors. theta energy: -44.691
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -496.490565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.490565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.071112 (E_RNA)
where:
Base-Base interactions energy: -340.108
where: short stacking energy: -149.607
Base-Backbone interact. energy: -0.232
local terms energy: -157.730744
where:
bonds (distance) C4'-P energy: -31.784
bonds (distance) P-C4' energy: -30.206
flat angles C4'-P-C4' energy: -34.138
flat angles P-C4'-P energy: -18.174
tors. eta vs tors. theta energy: -43.429
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: 6, replica: 10
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -490.785005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.785005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.529671 (E_RNA)
where:
Base-Base interactions energy: -341.120
where: short stacking energy: -134.170
Base-Backbone interact. energy: -0.365
local terms energy: -150.044548
where:
bonds (distance) C4'-P energy: -25.186
bonds (distance) P-C4' energy: -22.209
flat angles C4'-P-C4' energy: -32.751
flat angles P-C4'-P energy: -28.229
tors. eta vs tors. theta energy: -41.669
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: 7, replica: 4
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -465.131277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.131277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.503840 (E_RNA)
where:
Base-Base interactions energy: -317.849
where: short stacking energy: -124.998
Base-Backbone interact. energy: -0.752
local terms energy: -146.902290
where:
bonds (distance) C4'-P energy: -35.147
bonds (distance) P-C4' energy: -17.772
flat angles C4'-P-C4' energy: -36.791
flat angles P-C4'-P energy: -17.099
tors. eta vs tors. theta energy: -40.094
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: 9
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -468.694926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.694926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.203175 (E_RNA)
where:
Base-Base interactions energy: -327.674
where: short stacking energy: -124.808
Base-Backbone interact. energy: -0.294
local terms energy: -141.235655
where:
bonds (distance) C4'-P energy: -22.837
bonds (distance) P-C4' energy: -29.507
flat angles C4'-P-C4' energy: -35.074
flat angles P-C4'-P energy: -16.050
tors. eta vs tors. theta energy: -37.767
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -456.703343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.703343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.341721 (E_RNA)
where:
Base-Base interactions energy: -308.384
where: short stacking energy: -125.834
Base-Backbone interact. energy: -0.080
local terms energy: -148.878433
where:
bonds (distance) C4'-P energy: -27.856
bonds (distance) P-C4' energy: -32.601
flat angles C4'-P-C4' energy: -31.942
flat angles P-C4'-P energy: -17.993
tors. eta vs tors. theta energy: -38.485
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -442.176497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.176497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.037778 (E_RNA)
where:
Base-Base interactions energy: -311.734
where: short stacking energy: -121.452
Base-Backbone interact. energy: -0.439
local terms energy: -130.865482
where:
bonds (distance) C4'-P energy: -27.283
bonds (distance) P-C4' energy: -28.157
flat angles C4'-P-C4' energy: -28.032
flat angles P-C4'-P energy: -10.798
tors. eta vs tors. theta energy: -36.595
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: 1, replica: 6
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -554.950829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.950829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.490705 (E_RNA)
where:
Base-Base interactions energy: -376.602
where: short stacking energy: -154.759
Base-Backbone interact. energy: -0.503
local terms energy: -178.385841
where:
bonds (distance) C4'-P energy: -38.798
bonds (distance) P-C4' energy: -30.337
flat angles C4'-P-C4' energy: -37.546
flat angles P-C4'-P energy: -25.337
tors. eta vs tors. theta energy: -46.368
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -536.771336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.771336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.014830 (E_RNA)
where:
Base-Base interactions energy: -366.148
where: short stacking energy: -155.924
Base-Backbone interact. energy: -0.083
local terms energy: -170.783646
where:
bonds (distance) C4'-P energy: -34.218
bonds (distance) P-C4' energy: -33.125
flat angles C4'-P-C4' energy: -33.849
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -47.196
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -540.978097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.978097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.793261 (E_RNA)
where:
Base-Base interactions energy: -366.236
where: short stacking energy: -149.999
Base-Backbone interact. energy: 0.599
local terms energy: -176.156015
where:
bonds (distance) C4'-P energy: -33.026
bonds (distance) P-C4' energy: -38.520
flat angles C4'-P-C4' energy: -35.298
flat angles P-C4'-P energy: -25.406
tors. eta vs tors. theta energy: -43.906
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: 4, replica: 1
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -511.140087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.140087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.731799 (E_RNA)
where:
Base-Base interactions energy: -346.515
where: short stacking energy: -140.569
Base-Backbone interact. energy: -0.616
local terms energy: -165.600491
where:
bonds (distance) C4'-P energy: -30.391
bonds (distance) P-C4' energy: -31.309
flat angles C4'-P-C4' energy: -35.539
flat angles P-C4'-P energy: -23.222
tors. eta vs tors. theta energy: -45.140
Dist. restrs. and SS energy: 1.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -500.773492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.773492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.275575 (E_RNA)
where:
Base-Base interactions energy: -347.934
where: short stacking energy: -150.438
Base-Backbone interact. energy: -0.174
local terms energy: -153.168083
where:
bonds (distance) C4'-P energy: -31.980
bonds (distance) P-C4' energy: -30.111
flat angles C4'-P-C4' energy: -32.677
flat angles P-C4'-P energy: -17.392
tors. eta vs tors. theta energy: -41.007
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: 10
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -489.867619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.867619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.397622 (E_RNA)
where:
Base-Base interactions energy: -343.123
where: short stacking energy: -136.532
Base-Backbone interact. energy: 0.196
local terms energy: -147.470240
where:
bonds (distance) C4'-P energy: -23.098
bonds (distance) P-C4' energy: -25.588
flat angles C4'-P-C4' energy: -35.025
flat angles P-C4'-P energy: -20.613
tors. eta vs tors. theta energy: -43.145
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: 9
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -464.145499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.145499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.821609 (E_RNA)
where:
Base-Base interactions energy: -310.847
where: short stacking energy: -110.512
Base-Backbone interact. energy: -0.486
local terms energy: -153.488538
where:
bonds (distance) C4'-P energy: -28.484
bonds (distance) P-C4' energy: -34.998
flat angles C4'-P-C4' energy: -37.451
flat angles P-C4'-P energy: -20.031
tors. eta vs tors. theta energy: -32.525
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: 4
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -460.148550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.148550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.126087 (E_RNA)
where:
Base-Base interactions energy: -314.169
where: short stacking energy: -128.898
Base-Backbone interact. energy: -0.273
local terms energy: -146.684367
where:
bonds (distance) C4'-P energy: -29.901
bonds (distance) P-C4' energy: -36.944
flat angles C4'-P-C4' energy: -30.871
flat angles P-C4'-P energy: -8.912
tors. eta vs tors. theta energy: -40.057
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: 9, replica: 2
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -444.788312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.788312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.113961 (E_RNA)
where:
Base-Base interactions energy: -317.948
where: short stacking energy: -124.350
Base-Backbone interact. energy: -0.126
local terms energy: -127.039540
where:
bonds (distance) C4'-P energy: -21.142
bonds (distance) P-C4' energy: -26.864
flat angles C4'-P-C4' energy: -27.152
flat angles P-C4'-P energy: -19.546
tors. eta vs tors. theta energy: -32.336
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: 5
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -446.621983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.621983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.764269 (E_RNA)
where:
Base-Base interactions energy: -306.566
where: short stacking energy: -116.110
Base-Backbone interact. energy: 1.681
local terms energy: -142.878766
where:
bonds (distance) C4'-P energy: -29.521
bonds (distance) P-C4' energy: -35.360
flat angles C4'-P-C4' energy: -27.460
flat angles P-C4'-P energy: -17.235
tors. eta vs tors. theta energy: -33.303
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -565.411334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.411334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.846649 (E_RNA)
where:
Base-Base interactions energy: -390.507
where: short stacking energy: -157.635
Base-Backbone interact. energy: -0.379
local terms energy: -174.959856
where:
bonds (distance) C4'-P energy: -33.198
bonds (distance) P-C4' energy: -33.994
flat angles C4'-P-C4' energy: -33.444
flat angles P-C4'-P energy: -26.387
tors. eta vs tors. theta energy: -47.936
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -540.362750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.362750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.760006 (E_RNA)
where:
Base-Base interactions energy: -369.234
where: short stacking energy: -152.121
Base-Backbone interact. energy: -0.326
local terms energy: -171.199945
where:
bonds (distance) C4'-P energy: -29.732
bonds (distance) P-C4' energy: -31.815
flat angles C4'-P-C4' energy: -31.183
flat angles P-C4'-P energy: -28.565
tors. eta vs tors. theta energy: -49.905
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -530.339091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.339091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.273411 (E_RNA)
where:
Base-Base interactions energy: -359.312
where: short stacking energy: -150.082
Base-Backbone interact. energy: -0.056
local terms energy: -171.905507
where:
bonds (distance) C4'-P energy: -28.314
bonds (distance) P-C4' energy: -33.856
flat angles C4'-P-C4' energy: -37.422
flat angles P-C4'-P energy: -23.267
tors. eta vs tors. theta energy: -49.046
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: 4, replica: 1
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -520.015356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.015356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.662671 (E_RNA)
where:
Base-Base interactions energy: -351.185
where: short stacking energy: -152.998
Base-Backbone interact. energy: 0.329
local terms energy: -169.806211
where:
bonds (distance) C4'-P energy: -33.121
bonds (distance) P-C4' energy: -26.873
flat angles C4'-P-C4' energy: -34.314
flat angles P-C4'-P energy: -26.337
tors. eta vs tors. theta energy: -49.162
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: 3
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -494.127623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.127623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.490670 (E_RNA)
where:
Base-Base interactions energy: -333.467
where: short stacking energy: -143.767
Base-Backbone interact. energy: -0.257
local terms energy: -160.766119
where:
bonds (distance) C4'-P energy: -26.729
bonds (distance) P-C4' energy: -34.687
flat angles C4'-P-C4' energy: -34.854
flat angles P-C4'-P energy: -23.711
tors. eta vs tors. theta energy: -40.786
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -488.295376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.295376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.106521 (E_RNA)
where:
Base-Base interactions energy: -340.464
where: short stacking energy: -143.657
Base-Backbone interact. energy: -0.542
local terms energy: -148.100902
where:
bonds (distance) C4'-P energy: -27.288
bonds (distance) P-C4' energy: -32.168
flat angles C4'-P-C4' energy: -31.496
flat angles P-C4'-P energy: -11.900
tors. eta vs tors. theta energy: -45.248
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -466.043229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.043229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.286242 (E_RNA)
where:
Base-Base interactions energy: -320.905
where: short stacking energy: -130.622
Base-Backbone interact. energy: -1.656
local terms energy: -144.725330
where:
bonds (distance) C4'-P energy: -24.308
bonds (distance) P-C4' energy: -30.994
flat angles C4'-P-C4' energy: -31.915
flat angles P-C4'-P energy: -18.517
tors. eta vs tors. theta energy: -38.991
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -467.553804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.553804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.762992 (E_RNA)
where:
Base-Base interactions energy: -320.996
where: short stacking energy: -132.289
Base-Backbone interact. energy: -0.176
local terms energy: -147.590683
where:
bonds (distance) C4'-P energy: -28.509
bonds (distance) P-C4' energy: -31.267
flat angles C4'-P-C4' energy: -29.399
flat angles P-C4'-P energy: -17.257
tors. eta vs tors. theta energy: -41.159
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: 9, replica: 4
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -463.186729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.186729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.989237 (E_RNA)
where:
Base-Base interactions energy: -326.792
where: short stacking energy: -128.450
Base-Backbone interact. energy: -0.116
local terms energy: -137.080983
where:
bonds (distance) C4'-P energy: -26.639
bonds (distance) P-C4' energy: -26.646
flat angles C4'-P-C4' energy: -33.126
flat angles P-C4'-P energy: -14.785
tors. eta vs tors. theta energy: -35.884
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: 5
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -444.784277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.784277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.979301 (E_RNA)
where:
Base-Base interactions energy: -317.367
where: short stacking energy: -134.658
Base-Backbone interact. energy: -0.518
local terms energy: -128.094438
where:
bonds (distance) C4'-P energy: -19.489
bonds (distance) P-C4' energy: -30.378
flat angles C4'-P-C4' energy: -23.161
flat angles P-C4'-P energy: -15.842
tors. eta vs tors. theta energy: -39.224
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: 6
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -555.166341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.166341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.798957 (E_RNA)
where:
Base-Base interactions energy: -380.576
where: short stacking energy: -154.151
Base-Backbone interact. energy: 0.226
local terms energy: -175.449351
where:
bonds (distance) C4'-P energy: -29.607
bonds (distance) P-C4' energy: -40.472
flat angles C4'-P-C4' energy: -34.519
flat angles P-C4'-P energy: -25.704
tors. eta vs tors. theta energy: -45.147
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: 7
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -553.266391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.266391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.210455 (E_RNA)
where:
Base-Base interactions energy: -374.614
where: short stacking energy: -153.297
Base-Backbone interact. energy: -0.926
local terms energy: -178.670253
where:
bonds (distance) C4'-P energy: -32.562
bonds (distance) P-C4' energy: -32.289
flat angles C4'-P-C4' energy: -39.021
flat angles P-C4'-P energy: -24.710
tors. eta vs tors. theta energy: -50.088
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: 3, replica: 1
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -513.257778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.257778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.670786 (E_RNA)
where:
Base-Base interactions energy: -347.840
where: short stacking energy: -148.491
Base-Backbone interact. energy: -1.128
local terms energy: -165.702386
where:
bonds (distance) C4'-P energy: -35.112
bonds (distance) P-C4' energy: -26.168
flat angles C4'-P-C4' energy: -34.586
flat angles P-C4'-P energy: -24.823
tors. eta vs tors. theta energy: -45.013
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: 4, replica: 8
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -517.270022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.270022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.054671 (E_RNA)
where:
Base-Base interactions energy: -352.689
where: short stacking energy: -138.300
Base-Backbone interact. energy: -0.839
local terms energy: -164.526751
where:
bonds (distance) C4'-P energy: -32.459
bonds (distance) P-C4' energy: -36.055
flat angles C4'-P-C4' energy: -34.715
flat angles P-C4'-P energy: -17.884
tors. eta vs tors. theta energy: -43.413
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -508.462346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.462346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.761457 (E_RNA)
where:
Base-Base interactions energy: -354.058
where: short stacking energy: -138.702
Base-Backbone interact. energy: -1.644
local terms energy: -153.059321
where:
bonds (distance) C4'-P energy: -33.841
bonds (distance) P-C4' energy: -24.684
flat angles C4'-P-C4' energy: -28.308
flat angles P-C4'-P energy: -21.314
tors. eta vs tors. theta energy: -44.912
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: 6, replica: 10
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -492.936915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.936915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.611019 (E_RNA)
where:
Base-Base interactions energy: -344.915
where: short stacking energy: -142.514
Base-Backbone interact. energy: -1.116
local terms energy: -147.579467
where:
bonds (distance) C4'-P energy: -25.360
bonds (distance) P-C4' energy: -31.509
flat angles C4'-P-C4' energy: -30.104
flat angles P-C4'-P energy: -19.598
tors. eta vs tors. theta energy: -41.008
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: 2
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -469.315125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.315125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.724120 (E_RNA)
where:
Base-Base interactions energy: -332.983
where: short stacking energy: -130.247
Base-Backbone interact. energy: 1.948
local terms energy: -138.689778
where:
bonds (distance) C4'-P energy: -31.030
bonds (distance) P-C4' energy: -28.729
flat angles C4'-P-C4' energy: -19.742
flat angles P-C4'-P energy: -23.449
tors. eta vs tors. theta energy: -35.740
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -463.361619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.361619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.338311 (E_RNA)
where:
Base-Base interactions energy: -317.420
where: short stacking energy: -137.466
Base-Backbone interact. energy: 1.495
local terms energy: -148.413228
where:
bonds (distance) C4'-P energy: -28.365
bonds (distance) P-C4' energy: -29.238
flat angles C4'-P-C4' energy: -32.052
flat angles P-C4'-P energy: -19.841
tors. eta vs tors. theta energy: -38.918
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: 342
Temperature: 1.300000
Total energy: -448.472926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.472926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.787980 (E_RNA)
where:
Base-Base interactions energy: -304.819
where: short stacking energy: -116.911
Base-Backbone interact. energy: -1.219
local terms energy: -143.750262
where:
bonds (distance) C4'-P energy: -26.309
bonds (distance) P-C4' energy: -31.713
flat angles C4'-P-C4' energy: -29.134
flat angles P-C4'-P energy: -23.494
tors. eta vs tors. theta energy: -33.100
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: 5
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -423.809617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.809617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.627716 (E_RNA)
where:
Base-Base interactions energy: -297.241
where: short stacking energy: -109.917
Base-Backbone interact. energy: -0.188
local terms energy: -127.198815
where:
bonds (distance) C4'-P energy: -31.422
bonds (distance) P-C4' energy: -24.016
flat angles C4'-P-C4' energy: -27.633
flat angles P-C4'-P energy: -19.376
tors. eta vs tors. theta energy: -24.751
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -546.511576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.511576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.970378 (E_RNA)
where:
Base-Base interactions energy: -379.604
where: short stacking energy: -167.175
Base-Backbone interact. energy: -0.609
local terms energy: -166.757784
where:
bonds (distance) C4'-P energy: -37.658
bonds (distance) P-C4' energy: -27.812
flat angles C4'-P-C4' energy: -37.585
flat angles P-C4'-P energy: -15.204
tors. eta vs tors. theta energy: -48.500
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: 1
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -520.245721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.245721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.625047 (E_RNA)
where:
Base-Base interactions energy: -344.831
where: short stacking energy: -150.928
Base-Backbone interact. energy: -0.991
local terms energy: -174.803087
where:
bonds (distance) C4'-P energy: -30.831
bonds (distance) P-C4' energy: -34.108
flat angles C4'-P-C4' energy: -37.521
flat angles P-C4'-P energy: -30.555
tors. eta vs tors. theta energy: -41.788
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -533.945520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.945520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.289911 (E_RNA)
where:
Base-Base interactions energy: -365.484
where: short stacking energy: -138.851
Base-Backbone interact. energy: -0.077
local terms energy: -168.728719
where:
bonds (distance) C4'-P energy: -30.373
bonds (distance) P-C4' energy: -36.047
flat angles C4'-P-C4' energy: -36.256
flat angles P-C4'-P energy: -24.212
tors. eta vs tors. theta energy: -41.841
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -532.550359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.550359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.203650 (E_RNA)
where:
Base-Base interactions energy: -372.750
where: short stacking energy: -164.854
Base-Backbone interact. energy: -0.198
local terms energy: -160.256266
where:
bonds (distance) C4'-P energy: -20.355
bonds (distance) P-C4' energy: -30.358
flat angles C4'-P-C4' energy: -38.509
flat angles P-C4'-P energy: -23.092
tors. eta vs tors. theta energy: -47.943
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -510.794371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.794371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.331401 (E_RNA)
where:
Base-Base interactions energy: -342.555
where: short stacking energy: -139.295
Base-Backbone interact. energy: -0.244
local terms energy: -168.532740
where:
bonds (distance) C4'-P energy: -35.866
bonds (distance) P-C4' energy: -31.191
flat angles C4'-P-C4' energy: -37.140
flat angles P-C4'-P energy: -22.248
tors. eta vs tors. theta energy: -42.087
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: 2
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -496.849037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.849037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.619854 (E_RNA)
where:
Base-Base interactions energy: -339.377
where: short stacking energy: -133.699
Base-Backbone interact. energy: -0.221
local terms energy: -158.021742
where:
bonds (distance) C4'-P energy: -23.720
bonds (distance) P-C4' energy: -32.050
flat angles C4'-P-C4' energy: -33.834
flat angles P-C4'-P energy: -24.352
tors. eta vs tors. theta energy: -44.066
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -481.374873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.374873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.911481 (E_RNA)
where:
Base-Base interactions energy: -327.981
where: short stacking energy: -132.925
Base-Backbone interact. energy: -0.667
local terms energy: -153.263070
where:
bonds (distance) C4'-P energy: -32.081
bonds (distance) P-C4' energy: -31.540
flat angles C4'-P-C4' energy: -32.843
flat angles P-C4'-P energy: -14.276
tors. eta vs tors. theta energy: -42.523
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -452.206555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.206555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.955888 (E_RNA)
where:
Base-Base interactions energy: -313.632
where: short stacking energy: -119.373
Base-Backbone interact. energy: -0.116
local terms energy: -139.207437
where:
bonds (distance) C4'-P energy: -26.553
bonds (distance) P-C4' energy: -23.961
flat angles C4'-P-C4' energy: -35.158
flat angles P-C4'-P energy: -20.290
tors. eta vs tors. theta energy: -33.246
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -444.377743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.377743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.352441 (E_RNA)
where:
Base-Base interactions energy: -305.547
where: short stacking energy: -119.000
Base-Backbone interact. energy: -0.185
local terms energy: -140.619823
where:
bonds (distance) C4'-P energy: -21.800
bonds (distance) P-C4' energy: -27.418
flat angles C4'-P-C4' energy: -30.577
flat angles P-C4'-P energy: -22.199
tors. eta vs tors. theta energy: -38.627
Dist. restrs. and SS energy: 1.975 (S_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: 343
Temperature: 1.350000
Total energy: -431.529859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.529859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.169839 (E_RNA)
where:
Base-Base interactions energy: -303.913
where: short stacking energy: -125.261
Base-Backbone interact. energy: 1.456
local terms energy: -129.713079
where:
bonds (distance) C4'-P energy: -27.260
bonds (distance) P-C4' energy: -30.891
flat angles C4'-P-C4' energy: -29.734
flat angles P-C4'-P energy: -11.967
tors. eta vs tors. theta energy: -29.861
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: 6
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -553.802300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.802300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.313344 (E_RNA)
where:
Base-Base interactions energy: -376.607
where: short stacking energy: -158.053
Base-Backbone interact. energy: -0.221
local terms energy: -177.485258
where:
bonds (distance) C4'-P energy: -30.009
bonds (distance) P-C4' energy: -41.155
flat angles C4'-P-C4' energy: -34.325
flat angles P-C4'-P energy: -24.918
tors. eta vs tors. theta energy: -47.079
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: 1
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -521.064477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.064477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.773186 (E_RNA)
where:
Base-Base interactions energy: -346.384
where: short stacking energy: -145.237
Base-Backbone interact. energy: 0.576
local terms energy: -175.964713
where:
bonds (distance) C4'-P energy: -32.230
bonds (distance) P-C4' energy: -36.500
flat angles C4'-P-C4' energy: -35.373
flat angles P-C4'-P energy: -26.018
tors. eta vs tors. theta energy: -45.844
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: 3, replica: 8
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -518.548511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.548511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.268117 (E_RNA)
where:
Base-Base interactions energy: -351.993
where: short stacking energy: -156.073
Base-Backbone interact. energy: -0.759
local terms energy: -166.516242
where:
bonds (distance) C4'-P energy: -34.625
bonds (distance) P-C4' energy: -32.372
flat angles C4'-P-C4' energy: -30.323
flat angles P-C4'-P energy: -21.460
tors. eta vs tors. theta energy: -47.736
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: 4, replica: 7
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -526.095993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.095993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.518815 (E_RNA)
where:
Base-Base interactions energy: -363.038
where: short stacking energy: -157.154
Base-Backbone interact. energy: -0.037
local terms energy: -163.443937
where:
bonds (distance) C4'-P energy: -30.973
bonds (distance) P-C4' energy: -23.630
flat angles C4'-P-C4' energy: -33.851
flat angles P-C4'-P energy: -28.622
tors. eta vs tors. theta energy: -46.368
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: 2
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -504.345903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.345903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.060605 (E_RNA)
where:
Base-Base interactions energy: -340.933
where: short stacking energy: -149.810
Base-Backbone interact. energy: -0.166
local terms energy: -163.961923
where:
bonds (distance) C4'-P energy: -29.128
bonds (distance) P-C4' energy: -24.717
flat angles C4'-P-C4' energy: -38.587
flat angles P-C4'-P energy: -27.259
tors. eta vs tors. theta energy: -44.272
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: 3
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -489.877904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.877904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.879675 (E_RNA)
where:
Base-Base interactions energy: -334.841
where: short stacking energy: -139.154
Base-Backbone interact. energy: -0.304
local terms energy: -155.735292
where:
bonds (distance) C4'-P energy: -30.819
bonds (distance) P-C4' energy: -29.980
flat angles C4'-P-C4' energy: -27.063
flat angles P-C4'-P energy: -28.456
tors. eta vs tors. theta energy: -39.418
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: 4
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -459.799900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.799900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.677734 (E_RNA)
where:
Base-Base interactions energy: -310.078
where: short stacking energy: -128.173
Base-Backbone interact. energy: -0.754
local terms energy: -149.845780
where:
bonds (distance) C4'-P energy: -23.770
bonds (distance) P-C4' energy: -29.833
flat angles C4'-P-C4' energy: -31.245
flat angles P-C4'-P energy: -22.949
tors. eta vs tors. theta energy: -42.050
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -471.635937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.635937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.488674 (E_RNA)
where:
Base-Base interactions energy: -335.900
where: short stacking energy: -126.245
Base-Backbone interact. energy: 2.092
local terms energy: -138.680063
where:
bonds (distance) C4'-P energy: -21.621
bonds (distance) P-C4' energy: -26.561
flat angles C4'-P-C4' energy: -34.530
flat angles P-C4'-P energy: -20.630
tors. eta vs tors. theta energy: -35.338
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -466.761284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.761284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.278428 (E_RNA)
where:
Base-Base interactions energy: -328.472
where: short stacking energy: -132.336
Base-Backbone interact. energy: -0.496
local terms energy: -138.309941
where:
bonds (distance) C4'-P energy: -25.298
bonds (distance) P-C4' energy: -32.492
flat angles C4'-P-C4' energy: -29.538
flat angles P-C4'-P energy: -13.200
tors. eta vs tors. theta energy: -37.782
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -443.932091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.932091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.871094 (E_RNA)
where:
Base-Base interactions energy: -310.348
where: short stacking energy: -134.825
Base-Backbone interact. energy: 0.208
local terms energy: -134.730260
where:
bonds (distance) C4'-P energy: -11.791
bonds (distance) P-C4' energy: -30.988
flat angles C4'-P-C4' energy: -32.132
flat angles P-C4'-P energy: -22.471
tors. eta vs tors. theta energy: -37.348
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -564.942314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.942314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.094903 (E_RNA)
where:
Base-Base interactions energy: -390.090
where: short stacking energy: -166.952
Base-Backbone interact. energy: -0.049
local terms energy: -175.956197
where:
bonds (distance) C4'-P energy: -30.598
bonds (distance) P-C4' energy: -36.532
flat angles C4'-P-C4' energy: -39.683
flat angles P-C4'-P energy: -19.793
tors. eta vs tors. theta energy: -49.350
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: 2, replica: 1
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -520.043867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.043867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.719631 (E_RNA)
where:
Base-Base interactions energy: -356.895
where: short stacking energy: -142.190
Base-Backbone interact. energy: -0.698
local terms energy: -163.126067
where:
bonds (distance) C4'-P energy: -28.884
bonds (distance) P-C4' energy: -34.605
flat angles C4'-P-C4' energy: -37.073
flat angles P-C4'-P energy: -24.990
tors. eta vs tors. theta energy: -37.574
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -518.240847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.240847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.712803 (E_RNA)
where:
Base-Base interactions energy: -351.524
where: short stacking energy: -144.762
Base-Backbone interact. energy: -0.187
local terms energy: -167.001375
where:
bonds (distance) C4'-P energy: -30.579
bonds (distance) P-C4' energy: -38.505
flat angles C4'-P-C4' energy: -30.711
flat angles P-C4'-P energy: -19.884
tors. eta vs tors. theta energy: -47.323
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -520.435507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.435507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.193519 (E_RNA)
where:
Base-Base interactions energy: -372.516
where: short stacking energy: -145.684
Base-Backbone interact. energy: -0.150
local terms energy: -148.527377
where:
bonds (distance) C4'-P energy: -25.428
bonds (distance) P-C4' energy: -24.706
flat angles C4'-P-C4' energy: -24.897
flat angles P-C4'-P energy: -26.741
tors. eta vs tors. theta energy: -46.754
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: 2
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -496.907725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.907725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.442516 (E_RNA)
where:
Base-Base interactions energy: -330.798
where: short stacking energy: -144.583
Base-Backbone interact. energy: -0.038
local terms energy: -166.606498
where:
bonds (distance) C4'-P energy: -33.039
bonds (distance) P-C4' energy: -32.601
flat angles C4'-P-C4' energy: -32.212
flat angles P-C4'-P energy: -24.870
tors. eta vs tors. theta energy: -43.885
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -470.937854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.937854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.237410 (E_RNA)
where:
Base-Base interactions energy: -322.718
where: short stacking energy: -132.277
Base-Backbone interact. energy: 3.024
local terms energy: -151.543545
where:
bonds (distance) C4'-P energy: -33.441
bonds (distance) P-C4' energy: -28.758
flat angles C4'-P-C4' energy: -33.461
flat angles P-C4'-P energy: -18.250
tors. eta vs tors. theta energy: -37.633
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: 3
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -469.200256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.200256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.124350 (E_RNA)
where:
Base-Base interactions energy: -322.252
where: short stacking energy: -141.788
Base-Backbone interact. energy: -0.311
local terms energy: -147.562016
where:
bonds (distance) C4'-P energy: -30.469
bonds (distance) P-C4' energy: -28.701
flat angles C4'-P-C4' energy: -34.882
flat angles P-C4'-P energy: -19.686
tors. eta vs tors. theta energy: -33.824
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -485.835526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.835526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.062536 (E_RNA)
where:
Base-Base interactions energy: -338.189
where: short stacking energy: -133.508
Base-Backbone interact. energy: -0.118
local terms energy: -147.755300
where:
bonds (distance) C4'-P energy: -30.571
bonds (distance) P-C4' energy: -21.924
flat angles C4'-P-C4' energy: -39.623
flat angles P-C4'-P energy: -18.855
tors. eta vs tors. theta energy: -36.782
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -475.641922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.641922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.308641 (E_RNA)
where:
Base-Base interactions energy: -331.233
where: short stacking energy: -126.117
Base-Backbone interact. energy: -0.019
local terms energy: -145.057019
where:
bonds (distance) C4'-P energy: -31.463
bonds (distance) P-C4' energy: -26.316
flat angles C4'-P-C4' energy: -23.704
flat angles P-C4'-P energy: -23.010
tors. eta vs tors. theta energy: -40.564
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: 9
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -407.759865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.759865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.692553 (E_RNA)
where:
Base-Base interactions energy: -293.622
where: short stacking energy: -117.524
Base-Backbone interact. energy: 1.440
local terms energy: -116.510280
where:
bonds (distance) C4'-P energy: -22.111
bonds (distance) P-C4' energy: -22.811
flat angles C4'-P-C4' energy: -29.990
flat angles P-C4'-P energy: -17.424
tors. eta vs tors. theta energy: -24.174
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -555.767213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.767213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.642622 (E_RNA)
where:
Base-Base interactions energy: -383.439
where: short stacking energy: -165.621
Base-Backbone interact. energy: -0.322
local terms energy: -172.881940
where:
bonds (distance) C4'-P energy: -31.028
bonds (distance) P-C4' energy: -35.665
flat angles C4'-P-C4' energy: -34.400
flat angles P-C4'-P energy: -24.901
tors. eta vs tors. theta energy: -46.889
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: 2, replica: 1
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -531.788025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.788025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.578037 (E_RNA)
where:
Base-Base interactions energy: -358.493
where: short stacking energy: -156.429
Base-Backbone interact. energy: -0.837
local terms energy: -173.247719
where:
bonds (distance) C4'-P energy: -34.126
bonds (distance) P-C4' energy: -34.134
flat angles C4'-P-C4' energy: -40.091
flat angles P-C4'-P energy: -23.991
tors. eta vs tors. theta energy: -40.905
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: 3, replica: 7
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -540.588708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.588708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.018295 (E_RNA)
where:
Base-Base interactions energy: -368.962
where: short stacking energy: -159.057
Base-Backbone interact. energy: -0.878
local terms energy: -171.178029
where:
bonds (distance) C4'-P energy: -30.686
bonds (distance) P-C4' energy: -35.259
flat angles C4'-P-C4' energy: -40.111
flat angles P-C4'-P energy: -18.525
tors. eta vs tors. theta energy: -46.598
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -520.189088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.189088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.198499 (E_RNA)
where:
Base-Base interactions energy: -357.523
where: short stacking energy: -152.641
Base-Backbone interact. energy: 0.453
local terms energy: -164.128068
where:
bonds (distance) C4'-P energy: -29.531
bonds (distance) P-C4' energy: -32.489
flat angles C4'-P-C4' energy: -27.763
flat angles P-C4'-P energy: -22.617
tors. eta vs tors. theta energy: -51.728
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -491.882530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.882530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.088610 (E_RNA)
where:
Base-Base interactions energy: -323.290
where: short stacking energy: -126.389
Base-Backbone interact. energy: -0.812
local terms energy: -168.985843
where:
bonds (distance) C4'-P energy: -33.651
bonds (distance) P-C4' energy: -34.972
flat angles C4'-P-C4' energy: -36.872
flat angles P-C4'-P energy: -24.461
tors. eta vs tors. theta energy: -39.030
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: 6, replica: 4
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -481.584649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.584649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.657495 (E_RNA)
where:
Base-Base interactions energy: -335.972
where: short stacking energy: -133.426
Base-Backbone interact. energy: -0.074
local terms energy: -146.611241
where:
bonds (distance) C4'-P energy: -24.859
bonds (distance) P-C4' energy: -23.684
flat angles C4'-P-C4' energy: -28.901
flat angles P-C4'-P energy: -23.080
tors. eta vs tors. theta energy: -46.088
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: 7, replica: 5
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -453.835731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.835731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.212792 (E_RNA)
where:
Base-Base interactions energy: -309.264
where: short stacking energy: -115.642
Base-Backbone interact. energy: -0.650
local terms energy: -144.299486
where:
bonds (distance) C4'-P energy: -26.057
bonds (distance) P-C4' energy: -32.355
flat angles C4'-P-C4' energy: -33.553
flat angles P-C4'-P energy: -23.679
tors. eta vs tors. theta energy: -28.656
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: 346
Temperature: 1.250000
Total energy: -476.214017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.214017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.493039 (E_RNA)
where:
Base-Base interactions energy: -334.674
where: short stacking energy: -131.268
Base-Backbone interact. energy: -0.208
local terms energy: -141.611016
where:
bonds (distance) C4'-P energy: -30.998
bonds (distance) P-C4' energy: -27.221
flat angles C4'-P-C4' energy: -26.456
flat angles P-C4'-P energy: -19.376
tors. eta vs tors. theta energy: -37.560
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -451.908134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.908134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.869328 (E_RNA)
where:
Base-Base interactions energy: -309.821
where: short stacking energy: -122.419
Base-Backbone interact. energy: -0.467
local terms energy: -142.580817
where:
bonds (distance) C4'-P energy: -28.184
bonds (distance) P-C4' energy: -29.376
flat angles C4'-P-C4' energy: -30.304
flat angles P-C4'-P energy: -19.704
tors. eta vs tors. theta energy: -35.013
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -421.047911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.047911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.687058 (E_RNA)
where:
Base-Base interactions energy: -294.509
where: short stacking energy: -117.719
Base-Backbone interact. energy: -0.730
local terms energy: -126.448146
where:
bonds (distance) C4'-P energy: -23.553
bonds (distance) P-C4' energy: -30.051
flat angles C4'-P-C4' energy: -28.366
flat angles P-C4'-P energy: -15.461
tors. eta vs tors. theta energy: -29.018
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: 1, replica: 6
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -564.043908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.043908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.428928 (E_RNA)
where:
Base-Base interactions energy: -380.002
where: short stacking energy: -155.973
Base-Backbone interact. energy: -0.339
local terms energy: -184.087738
where:
bonds (distance) C4'-P energy: -37.930
bonds (distance) P-C4' energy: -36.616
flat angles C4'-P-C4' energy: -35.586
flat angles P-C4'-P energy: -27.533
tors. eta vs tors. theta energy: -46.422
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -534.739613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.739613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.330541 (E_RNA)
where:
Base-Base interactions energy: -364.664
where: short stacking energy: -155.654
Base-Backbone interact. energy: -0.298
local terms energy: -170.368482
where:
bonds (distance) C4'-P energy: -30.843
bonds (distance) P-C4' energy: -27.582
flat angles C4'-P-C4' energy: -34.587
flat angles P-C4'-P energy: -26.706
tors. eta vs tors. theta energy: -50.651
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -519.625611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.625611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.973580 (E_RNA)
where:
Base-Base interactions energy: -369.780
where: short stacking energy: -139.640
Base-Backbone interact. energy: -0.412
local terms energy: -149.781411
where:
bonds (distance) C4'-P energy: -30.298
bonds (distance) P-C4' energy: -29.257
flat angles C4'-P-C4' energy: -29.666
flat angles P-C4'-P energy: -25.133
tors. eta vs tors. theta energy: -35.429
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: 2
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -510.032354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.032354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.872048 (E_RNA)
where:
Base-Base interactions energy: -338.163
where: short stacking energy: -138.945
Base-Backbone interact. energy: -0.096
local terms energy: -172.612797
where:
bonds (distance) C4'-P energy: -32.974
bonds (distance) P-C4' energy: -30.468
flat angles C4'-P-C4' energy: -37.714
flat angles P-C4'-P energy: -25.933
tors. eta vs tors. theta energy: -45.524
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: 8
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -512.404728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.404728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.469626 (E_RNA)
where:
Base-Base interactions energy: -345.485
where: short stacking energy: -156.233
Base-Backbone interact. energy: -0.254
local terms energy: -167.730149
where:
bonds (distance) C4'-P energy: -31.296
bonds (distance) P-C4' energy: -33.244
flat angles C4'-P-C4' energy: -35.217
flat angles P-C4'-P energy: -23.885
tors. eta vs tors. theta energy: -44.088
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: 6, replica: 4
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -488.993292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.993292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.338318 (E_RNA)
where:
Base-Base interactions energy: -334.358
where: short stacking energy: -135.973
Base-Backbone interact. energy: 0.268
local terms energy: -155.248289
where:
bonds (distance) C4'-P energy: -33.684
bonds (distance) P-C4' energy: -24.352
flat angles C4'-P-C4' energy: -33.905
flat angles P-C4'-P energy: -20.916
tors. eta vs tors. theta energy: -42.391
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -465.401007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.401007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.980469 (E_RNA)
where:
Base-Base interactions energy: -322.484
where: short stacking energy: -133.902
Base-Backbone interact. energy: -0.916
local terms energy: -142.581372
where:
bonds (distance) C4'-P energy: -19.128
bonds (distance) P-C4' energy: -33.175
flat angles C4'-P-C4' energy: -30.568
flat angles P-C4'-P energy: -21.571
tors. eta vs tors. theta energy: -38.139
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: 347
Temperature: 1.250000
Total energy: -468.051935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.051935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.845254 (E_RNA)
where:
Base-Base interactions energy: -316.904
where: short stacking energy: -117.739
Base-Backbone interact. energy: -0.287
local terms energy: -151.654712
where:
bonds (distance) C4'-P energy: -24.450
bonds (distance) P-C4' energy: -29.413
flat angles C4'-P-C4' energy: -35.319
flat angles P-C4'-P energy: -27.438
tors. eta vs tors. theta energy: -35.035
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: 10
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -472.956537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.956537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.500199 (E_RNA)
where:
Base-Base interactions energy: -328.775
where: short stacking energy: -126.718
Base-Backbone interact. energy: -0.914
local terms energy: -143.811640
where:
bonds (distance) C4'-P energy: -25.610
bonds (distance) P-C4' energy: -31.831
flat angles C4'-P-C4' energy: -26.964
flat angles P-C4'-P energy: -21.528
tors. eta vs tors. theta energy: -37.878
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: 9
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -422.473459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.473459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.234876 (E_RNA)
where:
Base-Base interactions energy: -288.098
where: short stacking energy: -114.680
Base-Backbone interact. energy: -0.803
local terms energy: -134.334394
where:
bonds (distance) C4'-P energy: -22.704
bonds (distance) P-C4' energy: -31.589
flat angles C4'-P-C4' energy: -27.311
flat angles P-C4'-P energy: -19.102
tors. eta vs tors. theta energy: -33.628
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -551.063165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.063165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.501440 (E_RNA)
where:
Base-Base interactions energy: -374.330
where: short stacking energy: -162.688
Base-Backbone interact. energy: -0.285
local terms energy: -176.885798
where:
bonds (distance) C4'-P energy: -32.541
bonds (distance) P-C4' energy: -35.675
flat angles C4'-P-C4' energy: -40.893
flat angles P-C4'-P energy: -18.827
tors. eta vs tors. theta energy: -48.950
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: 1
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -522.367221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.367221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.828369 (E_RNA)
where:
Base-Base interactions energy: -359.438
where: short stacking energy: -145.107
Base-Backbone interact. energy: -0.334
local terms energy: -163.056640
where:
bonds (distance) C4'-P energy: -33.880
bonds (distance) P-C4' energy: -35.635
flat angles C4'-P-C4' energy: -34.978
flat angles P-C4'-P energy: -14.540
tors. eta vs tors. theta energy: -44.024
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: 2
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -535.073478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.073478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.146020 (E_RNA)
where:
Base-Base interactions energy: -359.539
where: short stacking energy: -161.127
Base-Backbone interact. energy: -0.792
local terms energy: -175.814715
where:
bonds (distance) C4'-P energy: -33.925
bonds (distance) P-C4' energy: -34.029
flat angles C4'-P-C4' energy: -35.495
flat angles P-C4'-P energy: -23.609
tors. eta vs tors. theta energy: -48.757
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: 4, replica: 7
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -513.881567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.881567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.585037 (E_RNA)
where:
Base-Base interactions energy: -356.491
where: short stacking energy: -149.190
Base-Backbone interact. energy: -0.172
local terms energy: -157.922360
where:
bonds (distance) C4'-P energy: -31.790
bonds (distance) P-C4' energy: -21.153
flat angles C4'-P-C4' energy: -35.290
flat angles P-C4'-P energy: -22.428
tors. eta vs tors. theta energy: -47.261
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -498.205437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.205437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.491003 (E_RNA)
where:
Base-Base interactions energy: -349.692
where: short stacking energy: -138.419
Base-Backbone interact. energy: -0.521
local terms energy: -148.277644
where:
bonds (distance) C4'-P energy: -27.118
bonds (distance) P-C4' energy: -34.770
flat angles C4'-P-C4' energy: -28.674
flat angles P-C4'-P energy: -21.791
tors. eta vs tors. theta energy: -35.925
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: 8
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -493.072632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.072632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.682845 (E_RNA)
where:
Base-Base interactions energy: -341.288
where: short stacking energy: -142.024
Base-Backbone interact. energy: -0.054
local terms energy: -152.340711
where:
bonds (distance) C4'-P energy: -31.710
bonds (distance) P-C4' energy: -26.605
flat angles C4'-P-C4' energy: -36.519
flat angles P-C4'-P energy: -20.140
tors. eta vs tors. theta energy: -37.368
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -481.569764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.569764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.975085 (E_RNA)
where:
Base-Base interactions energy: -331.640
where: short stacking energy: -132.050
Base-Backbone interact. energy: -0.069
local terms energy: -150.266293
where:
bonds (distance) C4'-P energy: -30.695
bonds (distance) P-C4' energy: -22.834
flat angles C4'-P-C4' energy: -33.312
flat angles P-C4'-P energy: -19.462
tors. eta vs tors. theta energy: -43.964
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: 8, replica: 5
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -474.022505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.022505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.751017 (E_RNA)
where:
Base-Base interactions energy: -318.221
where: short stacking energy: -131.661
Base-Backbone interact. energy: 0.022
local terms energy: -156.551730
where:
bonds (distance) C4'-P energy: -33.456
bonds (distance) P-C4' energy: -32.648
flat angles C4'-P-C4' energy: -32.539
flat angles P-C4'-P energy: -16.177
tors. eta vs tors. theta energy: -41.731
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -476.308624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.308624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.116713 (E_RNA)
where:
Base-Base interactions energy: -336.659
where: short stacking energy: -130.400
Base-Backbone interact. energy: 0.266
local terms energy: -140.723973
where:
bonds (distance) C4'-P energy: -24.041
bonds (distance) P-C4' energy: -20.419
flat angles C4'-P-C4' energy: -34.334
flat angles P-C4'-P energy: -17.868
tors. eta vs tors. theta energy: -44.062
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -422.947925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.947925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.344689 (E_RNA)
where:
Base-Base interactions energy: -291.222
where: short stacking energy: -116.590
Base-Backbone interact. energy: -1.062
local terms energy: -132.060701
where:
bonds (distance) C4'-P energy: -30.798
bonds (distance) P-C4' energy: -14.567
flat angles C4'-P-C4' energy: -29.757
flat angles P-C4'-P energy: -17.479
tors. eta vs tors. theta energy: -39.460
Dist. restrs. and SS energy: 1.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -554.306685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.306685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.877640 (E_RNA)
where:
Base-Base interactions energy: -378.105
where: short stacking energy: -158.248
Base-Backbone interact. energy: -0.584
local terms energy: -176.188823
where:
bonds (distance) C4'-P energy: -28.695
bonds (distance) P-C4' energy: -31.333
flat angles C4'-P-C4' energy: -38.499
flat angles P-C4'-P energy: -30.528
tors. eta vs tors. theta energy: -47.134
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -529.526858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.526858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.218492 (E_RNA)
where:
Base-Base interactions energy: -359.029
where: short stacking energy: -153.668
Base-Backbone interact. energy: -1.040
local terms energy: -170.149046
where:
bonds (distance) C4'-P energy: -28.553
bonds (distance) P-C4' energy: -33.863
flat angles C4'-P-C4' energy: -37.852
flat angles P-C4'-P energy: -24.478
tors. eta vs tors. theta energy: -45.402
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: 1
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -512.871365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.871365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.499066 (E_RNA)
where:
Base-Base interactions energy: -347.492
where: short stacking energy: -146.779
Base-Backbone interact. energy: -2.164
local terms energy: -163.843224
where:
bonds (distance) C4'-P energy: -28.373
bonds (distance) P-C4' energy: -36.467
flat angles C4'-P-C4' energy: -36.022
flat angles P-C4'-P energy: -18.440
tors. eta vs tors. theta energy: -44.541
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -511.042768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.042768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.606981 (E_RNA)
where:
Base-Base interactions energy: -352.500
where: short stacking energy: -151.218
Base-Backbone interact. energy: -0.413
local terms energy: -158.694526
where:
bonds (distance) C4'-P energy: -31.792
bonds (distance) P-C4' energy: -29.067
flat angles C4'-P-C4' energy: -30.247
flat angles P-C4'-P energy: -23.278
tors. eta vs tors. theta energy: -44.310
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -503.970859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.970859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.593392 (E_RNA)
where:
Base-Base interactions energy: -341.666
where: short stacking energy: -140.988
Base-Backbone interact. energy: 1.588
local terms energy: -164.515791
where:
bonds (distance) C4'-P energy: -25.182
bonds (distance) P-C4' energy: -34.127
flat angles C4'-P-C4' energy: -38.236
flat angles P-C4'-P energy: -22.437
tors. eta vs tors. theta energy: -44.534
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -490.101806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.101806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.707715 (E_RNA)
where:
Base-Base interactions energy: -336.620
where: short stacking energy: -145.334
Base-Backbone interact. energy: -0.295
local terms energy: -153.792930
where:
bonds (distance) C4'-P energy: -33.602
bonds (distance) P-C4' energy: -23.444
flat angles C4'-P-C4' energy: -30.521
flat angles P-C4'-P energy: -18.544
tors. eta vs tors. theta energy: -47.682
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -453.504877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.504877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.938062 (E_RNA)
where:
Base-Base interactions energy: -307.467
where: short stacking energy: -125.025
Base-Backbone interact. energy: 1.013
local terms energy: -147.484822
where:
bonds (distance) C4'-P energy: -27.005
bonds (distance) P-C4' energy: -27.395
flat angles C4'-P-C4' energy: -28.172
flat angles P-C4'-P energy: -26.343
tors. eta vs tors. theta energy: -38.569
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: 5
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -477.076444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.076444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.039840 (E_RNA)
where:
Base-Base interactions energy: -319.298
where: short stacking energy: -132.127
Base-Backbone interact. energy: -0.245
local terms energy: -158.496545
where:
bonds (distance) C4'-P energy: -24.811
bonds (distance) P-C4' energy: -32.607
flat angles C4'-P-C4' energy: -35.937
flat angles P-C4'-P energy: -23.113
tors. eta vs tors. theta energy: -42.028
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -468.185702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.185702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.449080 (E_RNA)
where:
Base-Base interactions energy: -310.319
where: short stacking energy: -115.659
Base-Backbone interact. energy: -0.887
local terms energy: -157.243947
where:
bonds (distance) C4'-P energy: -31.695
bonds (distance) P-C4' energy: -26.126
flat angles C4'-P-C4' energy: -37.591
flat angles P-C4'-P energy: -25.132
tors. eta vs tors. theta energy: -36.700
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: 9
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -417.169043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.169043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.433453 (E_RNA)
where:
Base-Base interactions energy: -280.161
where: short stacking energy: -114.247
Base-Backbone interact. energy: -0.824
local terms energy: -137.448504
where:
bonds (distance) C4'-P energy: -28.194
bonds (distance) P-C4' energy: -30.839
flat angles C4'-P-C4' energy: -26.244
flat angles P-C4'-P energy: -21.677
tors. eta vs tors. theta energy: -30.494
Dist. restrs. and SS energy: 1.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -552.274831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.274831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.745750 (E_RNA)
where:
Base-Base interactions energy: -373.588
where: short stacking energy: -162.523
Base-Backbone interact. energy: 0.109
local terms energy: -179.266584
where:
bonds (distance) C4'-P energy: -29.616
bonds (distance) P-C4' energy: -34.407
flat angles C4'-P-C4' energy: -38.538
flat angles P-C4'-P energy: -26.632
tors. eta vs tors. theta energy: -50.074
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -546.287725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.287725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.845499 (E_RNA)
where:
Base-Base interactions energy: -375.004
where: short stacking energy: -163.465
Base-Backbone interact. energy: 1.063
local terms energy: -172.904397
where:
bonds (distance) C4'-P energy: -34.492
bonds (distance) P-C4' energy: -32.428
flat angles C4'-P-C4' energy: -37.090
flat angles P-C4'-P energy: -25.786
tors. eta vs tors. theta energy: -43.109
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -519.199585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.199585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.699121 (E_RNA)
where:
Base-Base interactions energy: -354.251
where: short stacking energy: -154.559
Base-Backbone interact. energy: -0.312
local terms energy: -165.136218
where:
bonds (distance) C4'-P energy: -30.997
bonds (distance) P-C4' energy: -28.761
flat angles C4'-P-C4' energy: -35.160
flat angles P-C4'-P energy: -20.332
tors. eta vs tors. theta energy: -49.887
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: 4
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -512.390193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.390193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.678296 (E_RNA)
where:
Base-Base interactions energy: -351.632
where: short stacking energy: -144.944
Base-Backbone interact. energy: -0.334
local terms energy: -160.712389
where:
bonds (distance) C4'-P energy: -28.734
bonds (distance) P-C4' energy: -27.912
flat angles C4'-P-C4' energy: -38.981
flat angles P-C4'-P energy: -22.577
tors. eta vs tors. theta energy: -42.508
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: 5, replica: 3
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -491.803811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.803811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.095759 (E_RNA)
where:
Base-Base interactions energy: -331.251
where: short stacking energy: -133.109
Base-Backbone interact. energy: -1.040
local terms energy: -159.804019
where:
bonds (distance) C4'-P energy: -31.184
bonds (distance) P-C4' energy: -32.964
flat angles C4'-P-C4' energy: -35.268
flat angles P-C4'-P energy: -18.643
tors. eta vs tors. theta energy: -41.745
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: 7
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -491.902522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.902522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.660502 (E_RNA)
where:
Base-Base interactions energy: -332.201
where: short stacking energy: -139.946
Base-Backbone interact. energy: -0.192
local terms energy: -160.268401
where:
bonds (distance) C4'-P energy: -23.812
bonds (distance) P-C4' energy: -32.655
flat angles C4'-P-C4' energy: -35.303
flat angles P-C4'-P energy: -24.645
tors. eta vs tors. theta energy: -43.853
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -470.076134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.076134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.188089 (E_RNA)
where:
Base-Base interactions energy: -322.628
where: short stacking energy: -141.521
Base-Backbone interact. energy: 1.007
local terms energy: -148.566641
where:
bonds (distance) C4'-P energy: -29.662
bonds (distance) P-C4' energy: -27.390
flat angles C4'-P-C4' energy: -28.100
flat angles P-C4'-P energy: -25.637
tors. eta vs tors. theta energy: -37.777
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: 8, replica: 8
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -461.276504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.276504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.150286 (E_RNA)
where:
Base-Base interactions energy: -314.198
where: short stacking energy: -132.764
Base-Backbone interact. energy: -2.104
local terms energy: -145.847590
where:
bonds (distance) C4'-P energy: -25.550
bonds (distance) P-C4' energy: -29.420
flat angles C4'-P-C4' energy: -29.480
flat angles P-C4'-P energy: -20.130
tors. eta vs tors. theta energy: -41.268
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: 9, replica: 10
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -444.438996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.438996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.456037 (E_RNA)
where:
Base-Base interactions energy: -307.457
where: short stacking energy: -122.311
Base-Backbone interact. energy: -1.094
local terms energy: -136.905066
where:
bonds (distance) C4'-P energy: -27.871
bonds (distance) P-C4' energy: -27.749
flat angles C4'-P-C4' energy: -33.089
flat angles P-C4'-P energy: -9.363
tors. eta vs tors. theta energy: -38.833
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -431.380244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.380244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.343894 (E_RNA)
where:
Base-Base interactions energy: -290.871
where: short stacking energy: -111.481
Base-Backbone interact. energy: -0.297
local terms energy: -141.175983
where:
bonds (distance) C4'-P energy: -34.383
bonds (distance) P-C4' energy: -33.437
flat angles C4'-P-C4' energy: -25.420
flat angles P-C4'-P energy: -14.523
tors. eta vs tors. theta energy: -33.413
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -549.038548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.038548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.292126 (E_RNA)
where:
Base-Base interactions energy: -370.592
where: short stacking energy: -172.291
Base-Backbone interact. energy: -0.038
local terms energy: -178.662490
where:
bonds (distance) C4'-P energy: -33.014
bonds (distance) P-C4' energy: -33.455
flat angles C4'-P-C4' energy: -36.800
flat angles P-C4'-P energy: -23.706
tors. eta vs tors. theta energy: -51.688
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: 6
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -551.604525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.604525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.104743 (E_RNA)
where:
Base-Base interactions energy: -384.929
where: short stacking energy: -163.143
Base-Backbone interact. energy: -0.403
local terms energy: -166.772219
where:
bonds (distance) C4'-P energy: -29.765
bonds (distance) P-C4' energy: -29.451
flat angles C4'-P-C4' energy: -37.681
flat angles P-C4'-P energy: -24.042
tors. eta vs tors. theta energy: -45.833
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: 3, replica: 1
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -517.342294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.342294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.230743 (E_RNA)
where:
Base-Base interactions energy: -361.264
where: short stacking energy: -154.172
Base-Backbone interact. energy: -0.328
local terms energy: -156.637974
where:
bonds (distance) C4'-P energy: -30.964
bonds (distance) P-C4' energy: -32.388
flat angles C4'-P-C4' energy: -32.036
flat angles P-C4'-P energy: -17.397
tors. eta vs tors. theta energy: -43.853
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -503.726876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.726876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.503397 (E_RNA)
where:
Base-Base interactions energy: -341.220
where: short stacking energy: -141.250
Base-Backbone interact. energy: -0.537
local terms energy: -162.746102
where:
bonds (distance) C4'-P energy: -29.986
bonds (distance) P-C4' energy: -26.731
flat angles C4'-P-C4' energy: -40.897
flat angles P-C4'-P energy: -24.189
tors. eta vs tors. theta energy: -40.942
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: 5, replica: 4
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -493.323043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.323043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.488283 (E_RNA)
where:
Base-Base interactions energy: -331.539
where: short stacking energy: -133.869
Base-Backbone interact. energy: -0.365
local terms energy: -161.584119
where:
bonds (distance) C4'-P energy: -33.926
bonds (distance) P-C4' energy: -31.469
flat angles C4'-P-C4' energy: -31.768
flat angles P-C4'-P energy: -21.074
tors. eta vs tors. theta energy: -43.346
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -486.194789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.194789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.784911 (E_RNA)
where:
Base-Base interactions energy: -320.649
where: short stacking energy: -128.761
Base-Backbone interact. energy: -0.655
local terms energy: -165.480940
where:
bonds (distance) C4'-P energy: -31.231
bonds (distance) P-C4' energy: -36.849
flat angles C4'-P-C4' energy: -32.877
flat angles P-C4'-P energy: -23.674
tors. eta vs tors. theta energy: -40.850
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: 5
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -466.347812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.347812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.882495 (E_RNA)
where:
Base-Base interactions energy: -312.512
where: short stacking energy: -129.662
Base-Backbone interact. energy: -0.914
local terms energy: -153.457014
where:
bonds (distance) C4'-P energy: -27.457
bonds (distance) P-C4' energy: -31.995
flat angles C4'-P-C4' energy: -37.280
flat angles P-C4'-P energy: -20.682
tors. eta vs tors. theta energy: -36.042
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -468.535549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.535549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.396812 (E_RNA)
where:
Base-Base interactions energy: -323.653
where: short stacking energy: -137.820
Base-Backbone interact. energy: -0.121
local terms energy: -145.622856
where:
bonds (distance) C4'-P energy: -30.869
bonds (distance) P-C4' energy: -26.454
flat angles C4'-P-C4' energy: -29.682
flat angles P-C4'-P energy: -19.223
tors. eta vs tors. theta energy: -39.395
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: 8
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -461.538985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.538985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.006345 (E_RNA)
where:
Base-Base interactions energy: -311.309
where: short stacking energy: -116.314
Base-Backbone interact. energy: -0.882
local terms energy: -149.815850
where:
bonds (distance) C4'-P energy: -29.533
bonds (distance) P-C4' energy: -33.515
flat angles C4'-P-C4' energy: -26.808
flat angles P-C4'-P energy: -26.436
tors. eta vs tors. theta energy: -33.524
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: 10, replica: 9
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -420.171454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.171454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.832129 (E_RNA)
where:
Base-Base interactions energy: -295.422
where: short stacking energy: -112.146
Base-Backbone interact. energy: -0.459
local terms energy: -124.951669
where:
bonds (distance) C4'-P energy: -18.015
bonds (distance) P-C4' energy: -22.243
flat angles C4'-P-C4' energy: -23.061
flat angles P-C4'-P energy: -23.034
tors. eta vs tors. theta energy: -38.599
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: 1, replica: 2
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -547.964786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.964786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.139329 (E_RNA)
where:
Base-Base interactions energy: -365.081
where: short stacking energy: -157.032
Base-Backbone interact. energy: -0.612
local terms energy: -182.446188
where:
bonds (distance) C4'-P energy: -31.620
bonds (distance) P-C4' energy: -33.950
flat angles C4'-P-C4' energy: -39.942
flat angles P-C4'-P energy: -29.230
tors. eta vs tors. theta energy: -47.703
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: 2, replica: 6
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -548.338831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.338831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.009591 (E_RNA)
where:
Base-Base interactions energy: -374.694
where: short stacking energy: -154.394
Base-Backbone interact. energy: -0.721
local terms energy: -173.594533
where:
bonds (distance) C4'-P energy: -29.851
bonds (distance) P-C4' energy: -37.862
flat angles C4'-P-C4' energy: -34.979
flat angles P-C4'-P energy: -30.050
tors. eta vs tors. theta energy: -40.853
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: 1
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -512.730696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.730696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.260742 (E_RNA)
where:
Base-Base interactions energy: -344.535
where: short stacking energy: -138.077
Base-Backbone interact. energy: -0.098
local terms energy: -168.628493
where:
bonds (distance) C4'-P energy: -29.308
bonds (distance) P-C4' energy: -33.026
flat angles C4'-P-C4' energy: -40.645
flat angles P-C4'-P energy: -22.951
tors. eta vs tors. theta energy: -42.698
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: 3
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -507.932395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.932395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.474795 (E_RNA)
where:
Base-Base interactions energy: -339.343
where: short stacking energy: -139.462
Base-Backbone interact. energy: 0.259
local terms energy: -169.390637
where:
bonds (distance) C4'-P energy: -37.466
bonds (distance) P-C4' energy: -35.536
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -25.392
tors. eta vs tors. theta energy: -41.628
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: 352
Temperature: 1.100000
Total energy: -505.942609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.942609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.189357 (E_RNA)
where:
Base-Base interactions energy: -352.982
where: short stacking energy: -148.868
Base-Backbone interact. energy: 1.878
local terms energy: -155.084839
where:
bonds (distance) C4'-P energy: -31.689
bonds (distance) P-C4' energy: -28.771
flat angles C4'-P-C4' energy: -28.976
flat angles P-C4'-P energy: -19.101
tors. eta vs tors. theta energy: -46.547
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: 7
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -484.154174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.154174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.494527 (E_RNA)
where:
Base-Base interactions energy: -338.507
where: short stacking energy: -142.123
Base-Backbone interact. energy: -0.225
local terms energy: -145.762048
where:
bonds (distance) C4'-P energy: -30.778
bonds (distance) P-C4' energy: -28.338
flat angles C4'-P-C4' energy: -33.547
flat angles P-C4'-P energy: -13.763
tors. eta vs tors. theta energy: -39.336
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: 10
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -495.231580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.231580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.405889 (E_RNA)
where:
Base-Base interactions energy: -347.720
where: short stacking energy: -138.721
Base-Backbone interact. energy: -0.705
local terms energy: -146.981134
where:
bonds (distance) C4'-P energy: -26.759
bonds (distance) P-C4' energy: -32.990
flat angles C4'-P-C4' energy: -28.103
flat angles P-C4'-P energy: -21.312
tors. eta vs tors. theta energy: -37.818
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -453.522510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.522510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.990317 (E_RNA)
where:
Base-Base interactions energy: -322.950
where: short stacking energy: -127.201
Base-Backbone interact. energy: -0.712
local terms energy: -130.328661
where:
bonds (distance) C4'-P energy: -22.138
bonds (distance) P-C4' energy: -27.065
flat angles C4'-P-C4' energy: -27.940
flat angles P-C4'-P energy: -14.703
tors. eta vs tors. theta energy: -38.482
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -429.632928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.632928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.440995 (E_RNA)
where:
Base-Base interactions energy: -297.526
where: short stacking energy: -119.633
Base-Backbone interact. energy: -0.312
local terms energy: -132.603081
where:
bonds (distance) C4'-P energy: -23.943
bonds (distance) P-C4' energy: -29.502
flat angles C4'-P-C4' energy: -30.347
flat angles P-C4'-P energy: -10.832
tors. eta vs tors. theta energy: -37.980
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -444.039889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.039889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.196747 (E_RNA)
where:
Base-Base interactions energy: -296.893
where: short stacking energy: -121.284
Base-Backbone interact. energy: -0.480
local terms energy: -146.824244
where:
bonds (distance) C4'-P energy: -28.501
bonds (distance) P-C4' energy: -29.508
flat angles C4'-P-C4' energy: -33.394
flat angles P-C4'-P energy: -15.743
tors. eta vs tors. theta energy: -39.679
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: 1, replica: 2
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -538.605112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.605112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.053912 (E_RNA)
where:
Base-Base interactions energy: -370.095
where: short stacking energy: -160.899
Base-Backbone interact. energy: -0.136
local terms energy: -168.822193
where:
bonds (distance) C4'-P energy: -31.680
bonds (distance) P-C4' energy: -31.394
flat angles C4'-P-C4' energy: -39.423
flat angles P-C4'-P energy: -18.420
tors. eta vs tors. theta energy: -47.906
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -555.320581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.320581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.901904 (E_RNA)
where:
Base-Base interactions energy: -377.730
where: short stacking energy: -146.994
Base-Backbone interact. energy: 0.037
local terms energy: -178.208597
where:
bonds (distance) C4'-P energy: -32.443
bonds (distance) P-C4' energy: -37.954
flat angles C4'-P-C4' energy: -36.340
flat angles P-C4'-P energy: -24.944
tors. eta vs tors. theta energy: -46.528
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: 1
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -519.348860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.348860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.072512 (E_RNA)
where:
Base-Base interactions energy: -364.623
where: short stacking energy: -155.522
Base-Backbone interact. energy: 0.268
local terms energy: -155.717963
where:
bonds (distance) C4'-P energy: -30.272
bonds (distance) P-C4' energy: -29.649
flat angles C4'-P-C4' energy: -34.931
flat angles P-C4'-P energy: -16.369
tors. eta vs tors. theta energy: -44.496
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: 3
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -496.765530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.765530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.478302 (E_RNA)
where:
Base-Base interactions energy: -341.775
where: short stacking energy: -143.472
Base-Backbone interact. energy: -0.194
local terms energy: -155.508739
where:
bonds (distance) C4'-P energy: -24.813
bonds (distance) P-C4' energy: -34.259
flat angles C4'-P-C4' energy: -35.078
flat angles P-C4'-P energy: -21.731
tors. eta vs tors. theta energy: -39.627
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: 353
Temperature: 1.100000
Total energy: -491.008693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.008693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.502390 (E_RNA)
where:
Base-Base interactions energy: -337.185
where: short stacking energy: -138.179
Base-Backbone interact. energy: -0.168
local terms energy: -154.149872
where:
bonds (distance) C4'-P energy: -31.403
bonds (distance) P-C4' energy: -29.429
flat angles C4'-P-C4' energy: -29.329
flat angles P-C4'-P energy: -20.081
tors. eta vs tors. theta energy: -43.908
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -508.324186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.324186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.044171 (E_RNA)
where:
Base-Base interactions energy: -353.799
where: short stacking energy: -140.616
Base-Backbone interact. energy: -1.006
local terms energy: -154.239010
where:
bonds (distance) C4'-P energy: -27.242
bonds (distance) P-C4' energy: -30.447
flat angles C4'-P-C4' energy: -31.404
flat angles P-C4'-P energy: -24.040
tors. eta vs tors. theta energy: -41.106
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -481.153644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.153644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.759123 (E_RNA)
where:
Base-Base interactions energy: -322.750
where: short stacking energy: -131.416
Base-Backbone interact. energy: -0.553
local terms energy: -158.456527
where:
bonds (distance) C4'-P energy: -31.479
bonds (distance) P-C4' energy: -35.910
flat angles C4'-P-C4' energy: -32.461
flat angles P-C4'-P energy: -20.251
tors. eta vs tors. theta energy: -38.355
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -458.845154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.845154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.393764 (E_RNA)
where:
Base-Base interactions energy: -314.737
where: short stacking energy: -121.811
Base-Backbone interact. energy: -0.364
local terms energy: -144.293059
where:
bonds (distance) C4'-P energy: -31.508
bonds (distance) P-C4' energy: -28.404
flat angles C4'-P-C4' energy: -28.729
flat angles P-C4'-P energy: -20.688
tors. eta vs tors. theta energy: -34.964
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -446.283549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.283549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.892810 (E_RNA)
where:
Base-Base interactions energy: -305.670
where: short stacking energy: -120.205
Base-Backbone interact. energy: 1.684
local terms energy: -142.906472
where:
bonds (distance) C4'-P energy: -33.138
bonds (distance) P-C4' energy: -32.982
flat angles C4'-P-C4' energy: -26.675
flat angles P-C4'-P energy: -16.333
tors. eta vs tors. theta energy: -33.778
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: 10, replica: 9
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -444.771195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.771195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.568617 (E_RNA)
where:
Base-Base interactions energy: -314.197
where: short stacking energy: -121.232
Base-Backbone interact. energy: -1.491
local terms energy: -130.880548
where:
bonds (distance) C4'-P energy: -29.818
bonds (distance) P-C4' energy: -25.095
flat angles C4'-P-C4' energy: -30.752
flat angles P-C4'-P energy: -13.166
tors. eta vs tors. theta energy: -32.050
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: 6
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -555.501386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.501386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.302839 (E_RNA)
where:
Base-Base interactions energy: -383.556
where: short stacking energy: -156.836
Base-Backbone interact. energy: -0.333
local terms energy: -172.413836
where:
bonds (distance) C4'-P energy: -28.538
bonds (distance) P-C4' energy: -33.092
flat angles C4'-P-C4' energy: -37.801
flat angles P-C4'-P energy: -21.845
tors. eta vs tors. theta energy: -51.138
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: 2, replica: 2
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -543.950004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.950004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.498168 (E_RNA)
where:
Base-Base interactions energy: -367.018
where: short stacking energy: -165.364
Base-Backbone interact. energy: -0.049
local terms energy: -177.432041
where:
bonds (distance) C4'-P energy: -33.080
bonds (distance) P-C4' energy: -33.971
flat angles C4'-P-C4' energy: -37.187
flat angles P-C4'-P energy: -26.889
tors. eta vs tors. theta energy: -46.306
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: 3
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -536.930461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.930461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.575813 (E_RNA)
where:
Base-Base interactions energy: -363.051
where: short stacking energy: -162.566
Base-Backbone interact. energy: -1.205
local terms energy: -173.320064
where:
bonds (distance) C4'-P energy: -31.801
bonds (distance) P-C4' energy: -32.949
flat angles C4'-P-C4' energy: -34.786
flat angles P-C4'-P energy: -23.879
tors. eta vs tors. theta energy: -49.905
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: 1
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -508.844700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.844700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.136618 (E_RNA)
where:
Base-Base interactions energy: -352.769
where: short stacking energy: -146.742
Base-Backbone interact. energy: -1.181
local terms energy: -155.186342
where:
bonds (distance) C4'-P energy: -29.642
bonds (distance) P-C4' energy: -27.865
flat angles C4'-P-C4' energy: -30.933
flat angles P-C4'-P energy: -19.844
tors. eta vs tors. theta energy: -46.902
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -503.816184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.816184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.029716 (E_RNA)
where:
Base-Base interactions energy: -341.938
where: short stacking energy: -140.863
Base-Backbone interact. energy: -0.165
local terms energy: -162.926494
where:
bonds (distance) C4'-P energy: -33.768
bonds (distance) P-C4' energy: -33.777
flat angles C4'-P-C4' energy: -29.861
flat angles P-C4'-P energy: -21.802
tors. eta vs tors. theta energy: -43.718
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -489.021701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.021701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.274119 (E_RNA)
where:
Base-Base interactions energy: -335.733
where: short stacking energy: -137.380
Base-Backbone interact. energy: -0.903
local terms energy: -152.638163
where:
bonds (distance) C4'-P energy: -25.237
bonds (distance) P-C4' energy: -35.517
flat angles C4'-P-C4' energy: -29.817
flat angles P-C4'-P energy: -24.162
tors. eta vs tors. theta energy: -37.905
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: 8
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -474.377190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.377190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.815897 (E_RNA)
where:
Base-Base interactions energy: -332.977
where: short stacking energy: -128.264
Base-Backbone interact. energy: -0.501
local terms energy: -141.337887
where:
bonds (distance) C4'-P energy: -15.706
bonds (distance) P-C4' energy: -29.167
flat angles C4'-P-C4' energy: -39.472
flat angles P-C4'-P energy: -18.703
tors. eta vs tors. theta energy: -38.291
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: 354
Temperature: 1.250000
Total energy: -461.622104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.622104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.135221 (E_RNA)
where:
Base-Base interactions energy: -316.588
where: short stacking energy: -119.964
Base-Backbone interact. energy: 0.663
local terms energy: -146.210110
where:
bonds (distance) C4'-P energy: -27.760
bonds (distance) P-C4' energy: -34.585
flat angles C4'-P-C4' energy: -28.959
flat angles P-C4'-P energy: -19.568
tors. eta vs tors. theta energy: -35.338
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: 9
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -454.420355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.420355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.108432 (E_RNA)
where:
Base-Base interactions energy: -318.928
where: short stacking energy: -125.497
Base-Backbone interact. energy: -0.126
local terms energy: -136.054924
where:
bonds (distance) C4'-P energy: -16.103
bonds (distance) P-C4' energy: -25.842
flat angles C4'-P-C4' energy: -30.607
flat angles P-C4'-P energy: -18.936
tors. eta vs tors. theta energy: -44.567
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -407.127916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.127916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.058564 (E_RNA)
where:
Base-Base interactions energy: -294.867
where: short stacking energy: -108.721
Base-Backbone interact. energy: -1.043
local terms energy: -112.148430
where:
bonds (distance) C4'-P energy: -19.056
bonds (distance) P-C4' energy: -19.338
flat angles C4'-P-C4' energy: -22.930
flat angles P-C4'-P energy: -19.689
tors. eta vs tors. theta energy: -31.135
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -559.441363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.441363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.611999 (E_RNA)
where:
Base-Base interactions energy: -386.848
where: short stacking energy: -158.454
Base-Backbone interact. energy: -0.447
local terms energy: -172.316401
where:
bonds (distance) C4'-P energy: -31.664
bonds (distance) P-C4' energy: -35.924
flat angles C4'-P-C4' energy: -36.489
flat angles P-C4'-P energy: -23.932
tors. eta vs tors. theta energy: -44.307
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -548.411900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.411900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.025804 (E_RNA)
where:
Base-Base interactions energy: -381.611
where: short stacking energy: -164.222
Base-Backbone interact. energy: -0.222
local terms energy: -167.192649
where:
bonds (distance) C4'-P energy: -29.545
bonds (distance) P-C4' energy: -32.153
flat angles C4'-P-C4' energy: -33.826
flat angles P-C4'-P energy: -21.971
tors. eta vs tors. theta energy: -49.698
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: 2
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -532.347136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.347136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.889693 (E_RNA)
where:
Base-Base interactions energy: -355.231
where: short stacking energy: -151.359
Base-Backbone interact. energy: -0.256
local terms energy: -178.402399
where:
bonds (distance) C4'-P energy: -31.329
bonds (distance) P-C4' energy: -33.669
flat angles C4'-P-C4' energy: -35.657
flat angles P-C4'-P energy: -28.845
tors. eta vs tors. theta energy: -48.902
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: 4, replica: 10
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -526.671790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.671790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.082647 (E_RNA)
where:
Base-Base interactions energy: -373.616
where: short stacking energy: -147.717
Base-Backbone interact. energy: -0.438
local terms energy: -153.028359
where:
bonds (distance) C4'-P energy: -30.577
bonds (distance) P-C4' energy: -31.827
flat angles C4'-P-C4' energy: -33.089
flat angles P-C4'-P energy: -17.953
tors. eta vs tors. theta energy: -39.583
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -492.710549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.710549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.053360 (E_RNA)
where:
Base-Base interactions energy: -344.608
where: short stacking energy: -137.496
Base-Backbone interact. energy: -0.373
local terms energy: -148.072232
where:
bonds (distance) C4'-P energy: -23.278
bonds (distance) P-C4' energy: -32.432
flat angles C4'-P-C4' energy: -34.073
flat angles P-C4'-P energy: -17.890
tors. eta vs tors. theta energy: -40.399
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -493.955701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.955701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.575138 (E_RNA)
where:
Base-Base interactions energy: -333.451
where: short stacking energy: -140.454
Base-Backbone interact. energy: -0.330
local terms energy: -160.793783
where:
bonds (distance) C4'-P energy: -29.789
bonds (distance) P-C4' energy: -35.220
flat angles C4'-P-C4' energy: -29.791
flat angles P-C4'-P energy: -22.179
tors. eta vs tors. theta energy: -43.815
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: 7, replica: 4
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -468.615529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.615529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.937743 (E_RNA)
where:
Base-Base interactions energy: -317.384
where: short stacking energy: -133.903
Base-Backbone interact. energy: -0.054
local terms energy: -151.499752
where:
bonds (distance) C4'-P energy: -32.821
bonds (distance) P-C4' energy: -22.087
flat angles C4'-P-C4' energy: -35.975
flat angles P-C4'-P energy: -15.066
tors. eta vs tors. theta energy: -45.551
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -461.170125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.170125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.178378 (E_RNA)
where:
Base-Base interactions energy: -311.717
where: short stacking energy: -124.944
Base-Backbone interact. energy: 0.430
local terms energy: -150.890684
where:
bonds (distance) C4'-P energy: -30.306
bonds (distance) P-C4' energy: -31.978
flat angles C4'-P-C4' energy: -30.511
flat angles P-C4'-P energy: -18.714
tors. eta vs tors. theta energy: -39.381
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -451.370259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.370259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.022369 (E_RNA)
where:
Base-Base interactions energy: -315.700
where: short stacking energy: -127.496
Base-Backbone interact. energy: -0.102
local terms energy: -136.220212
where:
bonds (distance) C4'-P energy: -21.124
bonds (distance) P-C4' energy: -26.104
flat angles C4'-P-C4' energy: -29.111
flat angles P-C4'-P energy: -19.182
tors. eta vs tors. theta energy: -40.700
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -418.702153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.702153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.928296 (E_RNA)
where:
Base-Base interactions energy: -290.682
where: short stacking energy: -116.349
Base-Backbone interact. energy: 0.646
local terms energy: -129.892061
where:
bonds (distance) C4'-P energy: -30.206
bonds (distance) P-C4' energy: -26.797
flat angles C4'-P-C4' energy: -25.738
flat angles P-C4'-P energy: -17.068
tors. eta vs tors. theta energy: -30.082
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -553.220698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.220698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.106276 (E_RNA)
where:
Base-Base interactions energy: -375.792
where: short stacking energy: -158.886
Base-Backbone interact. energy: -1.280
local terms energy: -177.034471
where:
bonds (distance) C4'-P energy: -35.039
bonds (distance) P-C4' energy: -29.850
flat angles C4'-P-C4' energy: -36.837
flat angles P-C4'-P energy: -25.197
tors. eta vs tors. theta energy: -50.111
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: 6
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -548.675135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.675135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.458027 (E_RNA)
where:
Base-Base interactions energy: -374.675
where: short stacking energy: -151.074
Base-Backbone interact. energy: -0.666
local terms energy: -174.117593
where:
bonds (distance) C4'-P energy: -35.043
bonds (distance) P-C4' energy: -35.432
flat angles C4'-P-C4' energy: -40.488
flat angles P-C4'-P energy: -21.581
tors. eta vs tors. theta energy: -41.574
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: 10
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -531.274807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.274807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.000234 (E_RNA)
where:
Base-Base interactions energy: -377.731
where: short stacking energy: -161.132
Base-Backbone interact. energy: -0.192
local terms energy: -154.076576
where:
bonds (distance) C4'-P energy: -30.139
bonds (distance) P-C4' energy: -28.309
flat angles C4'-P-C4' energy: -32.920
flat angles P-C4'-P energy: -17.232
tors. eta vs tors. theta energy: -45.477
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -500.620294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.620294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.968896 (E_RNA)
where:
Base-Base interactions energy: -349.614
where: short stacking energy: -142.211
Base-Backbone interact. energy: -0.779
local terms energy: -150.576747
where:
bonds (distance) C4'-P energy: -30.999
bonds (distance) P-C4' energy: -29.898
flat angles C4'-P-C4' energy: -28.314
flat angles P-C4'-P energy: -19.532
tors. eta vs tors. theta energy: -41.834
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -497.661515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.661515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.818199 (E_RNA)
where:
Base-Base interactions energy: -336.458
where: short stacking energy: -138.009
Base-Backbone interact. energy: -0.278
local terms energy: -161.082625
where:
bonds (distance) C4'-P energy: -32.754
bonds (distance) P-C4' energy: -29.892
flat angles C4'-P-C4' energy: -31.894
flat angles P-C4'-P energy: -24.695
tors. eta vs tors. theta energy: -41.847
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: 6, replica: 1
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -485.384847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.384847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.995769 (E_RNA)
where:
Base-Base interactions energy: -333.200
where: short stacking energy: -136.778
Base-Backbone interact. energy: -0.255
local terms energy: -152.541116
where:
bonds (distance) C4'-P energy: -32.637
bonds (distance) P-C4' energy: -30.997
flat angles C4'-P-C4' energy: -25.485
flat angles P-C4'-P energy: -23.430
tors. eta vs tors. theta energy: -39.991
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -481.511109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.511109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.313527 (E_RNA)
where:
Base-Base interactions energy: -323.414
where: short stacking energy: -128.665
Base-Backbone interact. energy: -0.167
local terms energy: -158.732568
where:
bonds (distance) C4'-P energy: -30.682
bonds (distance) P-C4' energy: -27.382
flat angles C4'-P-C4' energy: -34.788
flat angles P-C4'-P energy: -27.361
tors. eta vs tors. theta energy: -38.519
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: 8, replica: 9
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -470.414828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.414828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.977349 (E_RNA)
where:
Base-Base interactions energy: -336.344
where: short stacking energy: -146.580
Base-Backbone interact. energy: -0.145
local terms energy: -134.488394
where:
bonds (distance) C4'-P energy: -17.456
bonds (distance) P-C4' energy: -24.308
flat angles C4'-P-C4' energy: -26.485
flat angles P-C4'-P energy: -19.822
tors. eta vs tors. theta energy: -46.417
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: 9, replica: 7
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -449.664575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.664575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.540255 (E_RNA)
where:
Base-Base interactions energy: -328.296
where: short stacking energy: -124.077
Base-Backbone interact. energy: -0.286
local terms energy: -121.958075
where:
bonds (distance) C4'-P energy: -20.326
bonds (distance) P-C4' energy: -16.675
flat angles C4'-P-C4' energy: -31.722
flat angles P-C4'-P energy: -14.705
tors. eta vs tors. theta energy: -38.529
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -412.437809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.437809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.026706 (E_RNA)
where:
Base-Base interactions energy: -278.404
where: short stacking energy: -112.966
Base-Backbone interact. energy: -0.557
local terms energy: -135.065781
where:
bonds (distance) C4'-P energy: -28.195
bonds (distance) P-C4' energy: -24.558
flat angles C4'-P-C4' energy: -35.810
flat angles P-C4'-P energy: -12.045
tors. eta vs tors. theta energy: -34.458
Dist. restrs. and SS energy: 1.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -548.149006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.149006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.904820 (E_RNA)
where:
Base-Base interactions energy: -371.939
where: short stacking energy: -164.759
Base-Backbone interact. energy: -0.814
local terms energy: -176.152012
where:
bonds (distance) C4'-P energy: -34.550
bonds (distance) P-C4' energy: -33.455
flat angles C4'-P-C4' energy: -37.954
flat angles P-C4'-P energy: -18.772
tors. eta vs tors. theta energy: -51.422
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -545.982540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.982540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.008758 (E_RNA)
where:
Base-Base interactions energy: -373.622
where: short stacking energy: -151.632
Base-Backbone interact. energy: -0.829
local terms energy: -172.557766
where:
bonds (distance) C4'-P energy: -35.875
bonds (distance) P-C4' energy: -27.506
flat angles C4'-P-C4' energy: -34.507
flat angles P-C4'-P energy: -26.403
tors. eta vs tors. theta energy: -48.266
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: 3, replica: 10
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -532.342097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.342097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.898306 (E_RNA)
where:
Base-Base interactions energy: -371.882
where: short stacking energy: -141.136
Base-Backbone interact. energy: -0.255
local terms energy: -160.761403
where:
bonds (distance) C4'-P energy: -35.156
bonds (distance) P-C4' energy: -27.514
flat angles C4'-P-C4' energy: -36.625
flat angles P-C4'-P energy: -21.058
tors. eta vs tors. theta energy: -40.409
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -513.173270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.173270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.793025 (E_RNA)
where:
Base-Base interactions energy: -350.887
where: short stacking energy: -152.889
Base-Backbone interact. energy: 0.467
local terms energy: -163.372477
where:
bonds (distance) C4'-P energy: -27.581
bonds (distance) P-C4' energy: -31.378
flat angles C4'-P-C4' energy: -35.218
flat angles P-C4'-P energy: -25.306
tors. eta vs tors. theta energy: -43.889
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: 5, replica: 2
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -484.547555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.547555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.884670 (E_RNA)
where:
Base-Base interactions energy: -328.051
where: short stacking energy: -132.498
Base-Backbone interact. energy: -0.075
local terms energy: -156.759214
where:
bonds (distance) C4'-P energy: -27.922
bonds (distance) P-C4' energy: -28.482
flat angles C4'-P-C4' energy: -31.676
flat angles P-C4'-P energy: -27.546
tors. eta vs tors. theta energy: -41.132
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: 357
Temperature: 1.150000
Total energy: -477.885351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.885351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.504831 (E_RNA)
where:
Base-Base interactions energy: -329.566
where: short stacking energy: -130.951
Base-Backbone interact. energy: -0.285
local terms energy: -148.653859
where:
bonds (distance) C4'-P energy: -32.995
bonds (distance) P-C4' energy: -26.811
flat angles C4'-P-C4' energy: -29.546
flat angles P-C4'-P energy: -18.623
tors. eta vs tors. theta energy: -40.679
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: 7, replica: 1
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -490.328626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.328626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.308484 (E_RNA)
where:
Base-Base interactions energy: -325.928
where: short stacking energy: -129.218
Base-Backbone interact. energy: 0.602
local terms energy: -165.982277
where:
bonds (distance) C4'-P energy: -39.367
bonds (distance) P-C4' energy: -34.390
flat angles C4'-P-C4' energy: -30.318
flat angles P-C4'-P energy: -22.334
tors. eta vs tors. theta energy: -39.574
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: 7
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -455.369914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.369914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.354523 (E_RNA)
where:
Base-Base interactions energy: -308.422
where: short stacking energy: -122.469
Base-Backbone interact. energy: -0.533
local terms energy: -147.399272
where:
bonds (distance) C4'-P energy: -27.776
bonds (distance) P-C4' energy: -31.106
flat angles C4'-P-C4' energy: -30.897
flat angles P-C4'-P energy: -20.764
tors. eta vs tors. theta energy: -36.857
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: 9
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -453.608936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.608936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.998810 (E_RNA)
where:
Base-Base interactions energy: -322.785
where: short stacking energy: -130.204
Base-Backbone interact. energy: 0.585
local terms energy: -131.799449
where:
bonds (distance) C4'-P energy: -23.574
bonds (distance) P-C4' energy: -25.946
flat angles C4'-P-C4' energy: -32.614
flat angles P-C4'-P energy: -14.075
tors. eta vs tors. theta energy: -35.591
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: 10, replica: 5
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -405.062621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.062621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.694553 (E_RNA)
where:
Base-Base interactions energy: -271.128
where: short stacking energy: -98.549
Base-Backbone interact. energy: -0.253
local terms energy: -134.313216
where:
bonds (distance) C4'-P energy: -30.325
bonds (distance) P-C4' energy: -28.142
flat angles C4'-P-C4' energy: -24.992
flat angles P-C4'-P energy: -21.774
tors. eta vs tors. theta energy: -29.080
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -551.469398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.469398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.007418 (E_RNA)
where:
Base-Base interactions energy: -383.688
where: short stacking energy: -158.720
Base-Backbone interact. energy: -1.128
local terms energy: -167.192023
where:
bonds (distance) C4'-P energy: -28.556
bonds (distance) P-C4' energy: -36.273
flat angles C4'-P-C4' energy: -34.565
flat angles P-C4'-P energy: -21.060
tors. eta vs tors. theta energy: -46.737
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -553.623003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.623003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.051826 (E_RNA)
where:
Base-Base interactions energy: -388.364
where: short stacking energy: -164.807
Base-Backbone interact. energy: -1.858
local terms energy: -163.829394
where:
bonds (distance) C4'-P energy: -27.969
bonds (distance) P-C4' energy: -30.789
flat angles C4'-P-C4' energy: -35.439
flat angles P-C4'-P energy: -21.040
tors. eta vs tors. theta energy: -48.592
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -517.953913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.953913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.560644 (E_RNA)
where:
Base-Base interactions energy: -352.143
where: short stacking energy: -154.700
Base-Backbone interact. energy: -0.204
local terms energy: -166.213866
where:
bonds (distance) C4'-P energy: -29.718
bonds (distance) P-C4' energy: -34.190
flat angles C4'-P-C4' energy: -35.011
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -47.741
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: 358
Temperature: 1.050000
Total energy: -517.949829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.949829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.231067 (E_RNA)
where:
Base-Base interactions energy: -362.594
where: short stacking energy: -155.895
Base-Backbone interact. energy: -0.223
local terms energy: -156.413925
where:
bonds (distance) C4'-P energy: -32.510
bonds (distance) P-C4' energy: -27.892
flat angles C4'-P-C4' energy: -32.050
flat angles P-C4'-P energy: -19.397
tors. eta vs tors. theta energy: -44.565
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -503.629033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.629033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.101846 (E_RNA)
where:
Base-Base interactions energy: -339.226
where: short stacking energy: -146.289
Base-Backbone interact. energy: -0.033
local terms energy: -164.843165
where:
bonds (distance) C4'-P energy: -29.334
bonds (distance) P-C4' energy: -33.588
flat angles C4'-P-C4' energy: -35.135
flat angles P-C4'-P energy: -22.240
tors. eta vs tors. theta energy: -44.546
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -483.606573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.606573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.836633 (E_RNA)
where:
Base-Base interactions energy: -337.754
where: short stacking energy: -132.815
Base-Backbone interact. energy: -0.462
local terms energy: -145.621215
where:
bonds (distance) C4'-P energy: -29.597
bonds (distance) P-C4' energy: -25.453
flat angles C4'-P-C4' energy: -36.398
flat angles P-C4'-P energy: -17.530
tors. eta vs tors. theta energy: -36.643
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: 7, replica: 7
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -483.078083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.078083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.641265 (E_RNA)
where:
Base-Base interactions energy: -330.087
where: short stacking energy: -136.596
Base-Backbone interact. energy: -1.008
local terms energy: -152.545869
where:
bonds (distance) C4'-P energy: -25.795
bonds (distance) P-C4' energy: -35.771
flat angles C4'-P-C4' energy: -26.402
flat angles P-C4'-P energy: -22.768
tors. eta vs tors. theta energy: -41.810
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -471.227275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.227275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.880053 (E_RNA)
where:
Base-Base interactions energy: -323.641
where: short stacking energy: -130.313
Base-Backbone interact. energy: -0.624
local terms energy: -147.614688
where:
bonds (distance) C4'-P energy: -24.927
bonds (distance) P-C4' energy: -29.169
flat angles C4'-P-C4' energy: -36.401
flat angles P-C4'-P energy: -21.923
tors. eta vs tors. theta energy: -35.194
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: 9
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -447.742101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.742101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.142856 (E_RNA)
where:
Base-Base interactions energy: -315.543
where: short stacking energy: -125.404
Base-Backbone interact. energy: -0.742
local terms energy: -131.858256
where:
bonds (distance) C4'-P energy: -31.333
bonds (distance) P-C4' energy: -28.153
flat angles C4'-P-C4' energy: -19.965
flat angles P-C4'-P energy: -22.132
tors. eta vs tors. theta energy: -30.275
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -422.340750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.340750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.644438 (E_RNA)
where:
Base-Base interactions energy: -294.425
where: short stacking energy: -124.664
Base-Backbone interact. energy: 1.712
local terms energy: -130.931742
where:
bonds (distance) C4'-P energy: -26.455
bonds (distance) P-C4' energy: -29.605
flat angles C4'-P-C4' energy: -23.145
flat angles P-C4'-P energy: -21.823
tors. eta vs tors. theta energy: -29.904
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: 1, replica: 6
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -558.696253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.696253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.843983 (E_RNA)
where:
Base-Base interactions energy: -377.195
where: short stacking energy: -154.785
Base-Backbone interact. energy: -0.605
local terms energy: -181.043909
where:
bonds (distance) C4'-P energy: -32.115
bonds (distance) P-C4' energy: -36.450
flat angles C4'-P-C4' energy: -36.963
flat angles P-C4'-P energy: -25.380
tors. eta vs tors. theta energy: -50.136
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: 3
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -562.980324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.980324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.194210 (E_RNA)
where:
Base-Base interactions energy: -379.328
where: short stacking energy: -171.953
Base-Backbone interact. energy: -0.733
local terms energy: -184.133712
where:
bonds (distance) C4'-P energy: -36.695
bonds (distance) P-C4' energy: -36.848
flat angles C4'-P-C4' energy: -35.624
flat angles P-C4'-P energy: -24.943
tors. eta vs tors. theta energy: -50.024
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -517.036777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.036777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.768207 (E_RNA)
where:
Base-Base interactions energy: -348.799
where: short stacking energy: -142.197
Base-Backbone interact. energy: -0.531
local terms energy: -168.438127
where:
bonds (distance) C4'-P energy: -33.486
bonds (distance) P-C4' energy: -37.983
flat angles C4'-P-C4' energy: -33.752
flat angles P-C4'-P energy: -22.655
tors. eta vs tors. theta energy: -40.562
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: 4, replica: 4
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -507.858426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.858426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.563159 (E_RNA)
where:
Base-Base interactions energy: -354.591
where: short stacking energy: -148.462
Base-Backbone interact. energy: -0.865
local terms energy: -153.106686
where:
bonds (distance) C4'-P energy: -23.129
bonds (distance) P-C4' energy: -28.675
flat angles C4'-P-C4' energy: -34.386
flat angles P-C4'-P energy: -23.592
tors. eta vs tors. theta energy: -43.324
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: 5, replica: 10
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -514.030546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.030546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.084204 (E_RNA)
where:
Base-Base interactions energy: -354.414
where: short stacking energy: -145.649
Base-Backbone interact. energy: -0.926
local terms energy: -159.743988
where:
bonds (distance) C4'-P energy: -34.393
bonds (distance) P-C4' energy: -26.105
flat angles C4'-P-C4' energy: -35.679
flat angles P-C4'-P energy: -21.853
tors. eta vs tors. theta energy: -41.714
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -484.562061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.562061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.804908 (E_RNA)
where:
Base-Base interactions energy: -338.959
where: short stacking energy: -143.336
Base-Backbone interact. energy: -0.439
local terms energy: -145.407152
where:
bonds (distance) C4'-P energy: -30.882
bonds (distance) P-C4' energy: -29.732
flat angles C4'-P-C4' energy: -33.303
flat angles P-C4'-P energy: -19.832
tors. eta vs tors. theta energy: -31.658
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -470.946336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.946336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.966132 (E_RNA)
where:
Base-Base interactions energy: -326.153
where: short stacking energy: -131.955
Base-Backbone interact. energy: -0.448
local terms energy: -145.365394
where:
bonds (distance) C4'-P energy: -20.082
bonds (distance) P-C4' energy: -35.935
flat angles C4'-P-C4' energy: -34.369
flat angles P-C4'-P energy: -18.635
tors. eta vs tors. theta energy: -36.344
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: 8, replica: 9
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -466.515838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.515838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.349006 (E_RNA)
where:
Base-Base interactions energy: -312.714
where: short stacking energy: -125.927
Base-Backbone interact. energy: -0.175
local terms energy: -154.460815
where:
bonds (distance) C4'-P energy: -31.168
bonds (distance) P-C4' energy: -31.340
flat angles C4'-P-C4' energy: -39.705
flat angles P-C4'-P energy: -17.471
tors. eta vs tors. theta energy: -34.776
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: 1
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -493.683235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.683235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.931472 (E_RNA)
where:
Base-Base interactions energy: -347.397
where: short stacking energy: -142.269
Base-Backbone interact. energy: 0.329
local terms energy: -146.863735
where:
bonds (distance) C4'-P energy: -31.623
bonds (distance) P-C4' energy: -20.729
flat angles C4'-P-C4' energy: -32.554
flat angles P-C4'-P energy: -21.733
tors. eta vs tors. theta energy: -40.224
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -418.604575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.604575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.735164 (E_RNA)
where:
Base-Base interactions energy: -278.105
where: short stacking energy: -104.710
Base-Backbone interact. energy: 0.229
local terms energy: -141.859653
where:
bonds (distance) C4'-P energy: -28.340
bonds (distance) P-C4' energy: -23.588
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -23.585
tors. eta vs tors. theta energy: -32.935
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -572.739580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.739580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.061592 (E_RNA)
where:
Base-Base interactions energy: -390.609
where: short stacking energy: -168.029
Base-Backbone interact. energy: -0.959
local terms energy: -181.493241
where:
bonds (distance) C4'-P energy: -37.439
bonds (distance) P-C4' energy: -31.142
flat angles C4'-P-C4' energy: -34.986
flat angles P-C4'-P energy: -23.540
tors. eta vs tors. theta energy: -54.387
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: 6
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -546.981276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.981276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.401453 (E_RNA)
where:
Base-Base interactions energy: -373.447
where: short stacking energy: -161.602
Base-Backbone interact. energy: 1.184
local terms energy: -175.138509
where:
bonds (distance) C4'-P energy: -29.675
bonds (distance) P-C4' energy: -37.569
flat angles C4'-P-C4' energy: -36.568
flat angles P-C4'-P energy: -21.224
tors. eta vs tors. theta energy: -50.103
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -517.570883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.570883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.171778 (E_RNA)
where:
Base-Base interactions energy: -348.890
where: short stacking energy: -154.841
Base-Backbone interact. energy: -0.075
local terms energy: -169.206353
where:
bonds (distance) C4'-P energy: -30.523
bonds (distance) P-C4' energy: -27.176
flat angles C4'-P-C4' energy: -42.734
flat angles P-C4'-P energy: -23.312
tors. eta vs tors. theta energy: -45.463
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -502.181217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.181217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.825611 (E_RNA)
where:
Base-Base interactions energy: -350.456
where: short stacking energy: -146.142
Base-Backbone interact. energy: -0.149
local terms energy: -152.220358
where:
bonds (distance) C4'-P energy: -27.577
bonds (distance) P-C4' energy: -29.796
flat angles C4'-P-C4' energy: -29.984
flat angles P-C4'-P energy: -24.559
tors. eta vs tors. theta energy: -40.304
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -506.108108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.108108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.738305 (E_RNA)
where:
Base-Base interactions energy: -345.500
where: short stacking energy: -136.894
Base-Backbone interact. energy: -0.255
local terms energy: -160.983586
where:
bonds (distance) C4'-P energy: -31.290
bonds (distance) P-C4' energy: -29.882
flat angles C4'-P-C4' energy: -29.822
flat angles P-C4'-P energy: -24.378
tors. eta vs tors. theta energy: -45.611
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -474.595483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.595483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.762823 (E_RNA)
where:
Base-Base interactions energy: -331.406
where: short stacking energy: -122.827
Base-Backbone interact. energy: 0.222
local terms energy: -143.578724
where:
bonds (distance) C4'-P energy: -30.885
bonds (distance) P-C4' energy: -28.779
flat angles C4'-P-C4' energy: -33.663
flat angles P-C4'-P energy: -17.395
tors. eta vs tors. theta energy: -32.857
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -472.304876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.304876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.239574 (E_RNA)
where:
Base-Base interactions energy: -316.016
where: short stacking energy: -134.189
Base-Backbone interact. energy: -0.142
local terms energy: -157.082175
where:
bonds (distance) C4'-P energy: -34.828
bonds (distance) P-C4' energy: -20.691
flat angles C4'-P-C4' energy: -35.777
flat angles P-C4'-P energy: -21.898
tors. eta vs tors. theta energy: -43.888
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -457.790868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.790868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.100628 (E_RNA)
where:
Base-Base interactions energy: -320.272
where: short stacking energy: -124.419
Base-Backbone interact. energy: -0.823
local terms energy: -137.005667
where:
bonds (distance) C4'-P energy: -22.599
bonds (distance) P-C4' energy: -31.855
flat angles C4'-P-C4' energy: -30.246
flat angles P-C4'-P energy: -13.942
tors. eta vs tors. theta energy: -38.365
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -435.425283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.425283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.378119 (E_RNA)
where:
Base-Base interactions energy: -295.041
where: short stacking energy: -122.831
Base-Backbone interact. energy: -0.571
local terms energy: -140.766746
where:
bonds (distance) C4'-P energy: -28.444
bonds (distance) P-C4' energy: -23.023
flat angles C4'-P-C4' energy: -32.497
flat angles P-C4'-P energy: -24.634
tors. eta vs tors. theta energy: -32.169
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: 10, replica: 1
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -429.775640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.775640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.341364 (E_RNA)
where:
Base-Base interactions energy: -289.946
where: short stacking energy: -114.181
Base-Backbone interact. energy: -0.310
local terms energy: -140.085036
where:
bonds (distance) C4'-P energy: -33.194
bonds (distance) P-C4' energy: -30.678
flat angles C4'-P-C4' energy: -27.719
flat angles P-C4'-P energy: -15.686
tors. eta vs tors. theta energy: -32.809
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: 3
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -570.078337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.078337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.663029 (E_RNA)
where:
Base-Base interactions energy: -392.036
where: short stacking energy: -156.013
Base-Backbone interact. energy: -0.025
local terms energy: -178.602173
where:
bonds (distance) C4'-P energy: -33.639
bonds (distance) P-C4' energy: -32.159
flat angles C4'-P-C4' energy: -37.883
flat angles P-C4'-P energy: -24.108
tors. eta vs tors. theta energy: -50.812
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -550.512052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.512052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.270065 (E_RNA)
where:
Base-Base interactions energy: -386.379
where: short stacking energy: -162.998
Base-Backbone interact. energy: 1.370
local terms energy: -166.260998
where:
bonds (distance) C4'-P energy: -30.970
bonds (distance) P-C4' energy: -30.309
flat angles C4'-P-C4' energy: -33.447
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -48.120
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -532.429802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.429802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.879869 (E_RNA)
where:
Base-Base interactions energy: -367.656
where: short stacking energy: -157.412
Base-Backbone interact. energy: -0.415
local terms energy: -164.807928
where:
bonds (distance) C4'-P energy: -30.881
bonds (distance) P-C4' energy: -34.439
flat angles C4'-P-C4' energy: -35.033
flat angles P-C4'-P energy: -21.665
tors. eta vs tors. theta energy: -42.790
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: 4, replica: 4
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -511.651033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.651033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.318045 (E_RNA)
where:
Base-Base interactions energy: -350.421
where: short stacking energy: -152.254
Base-Backbone interact. energy: 0.844
local terms energy: -162.741775
where:
bonds (distance) C4'-P energy: -32.886
bonds (distance) P-C4' energy: -26.684
flat angles C4'-P-C4' energy: -35.644
flat angles P-C4'-P energy: -24.182
tors. eta vs tors. theta energy: -43.345
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -512.351204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.351204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.298184 (E_RNA)
where:
Base-Base interactions energy: -350.820
where: short stacking energy: -137.298
Base-Backbone interact. energy: -0.048
local terms energy: -162.430237
where:
bonds (distance) C4'-P energy: -31.761
bonds (distance) P-C4' energy: -28.741
flat angles C4'-P-C4' energy: -35.705
flat angles P-C4'-P energy: -25.398
tors. eta vs tors. theta energy: -40.825
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: 6, replica: 9
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -503.461413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.461413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.891347 (E_RNA)
where:
Base-Base interactions energy: -356.701
where: short stacking energy: -146.735
Base-Backbone interact. energy: -0.382
local terms energy: -146.808840
where:
bonds (distance) C4'-P energy: -19.429
bonds (distance) P-C4' energy: -29.793
flat angles C4'-P-C4' energy: -35.490
flat angles P-C4'-P energy: -18.985
tors. eta vs tors. theta energy: -43.112
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: 7
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -474.665417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.665417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.214575 (E_RNA)
where:
Base-Base interactions energy: -328.480
where: short stacking energy: -124.803
Base-Backbone interact. energy: 0.182
local terms energy: -146.916769
where:
bonds (distance) C4'-P energy: -29.151
bonds (distance) P-C4' energy: -28.665
flat angles C4'-P-C4' energy: -29.861
flat angles P-C4'-P energy: -23.005
tors. eta vs tors. theta energy: -36.234
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -452.745594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.745594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.166922 (E_RNA)
where:
Base-Base interactions energy: -322.972
where: short stacking energy: -123.447
Base-Backbone interact. energy: -0.399
local terms energy: -129.795577
where:
bonds (distance) C4'-P energy: -32.270
bonds (distance) P-C4' energy: -21.175
flat angles C4'-P-C4' energy: -31.738
flat angles P-C4'-P energy: -15.186
tors. eta vs tors. theta energy: -29.427
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: 9, replica: 2
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -452.602559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.602559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.275379 (E_RNA)
where:
Base-Base interactions energy: -312.728
where: short stacking energy: -113.136
Base-Backbone interact. energy: -0.847
local terms energy: -139.699531
where:
bonds (distance) C4'-P energy: -25.357
bonds (distance) P-C4' energy: -27.269
flat angles C4'-P-C4' energy: -24.620
flat angles P-C4'-P energy: -21.584
tors. eta vs tors. theta energy: -40.869
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: 1
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -426.063762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.063762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.460258 (E_RNA)
where:
Base-Base interactions energy: -281.569
where: short stacking energy: -106.433
Base-Backbone interact. energy: 1.777
local terms energy: -146.667855
where:
bonds (distance) C4'-P energy: -26.875
bonds (distance) P-C4' energy: -29.525
flat angles C4'-P-C4' energy: -32.360
flat angles P-C4'-P energy: -24.005
tors. eta vs tors. theta energy: -33.903
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -570.896297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.896297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.845239 (E_RNA)
where:
Base-Base interactions energy: -391.036
where: short stacking energy: -171.222
Base-Backbone interact. energy: -1.191
local terms energy: -179.617805
where:
bonds (distance) C4'-P energy: -32.738
bonds (distance) P-C4' energy: -35.603
flat angles C4'-P-C4' energy: -38.394
flat angles P-C4'-P energy: -23.047
tors. eta vs tors. theta energy: -49.836
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -532.729057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.729057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.960770 (E_RNA)
where:
Base-Base interactions energy: -359.935
where: short stacking energy: -144.502
Base-Backbone interact. energy: -0.377
local terms energy: -172.648961
where:
bonds (distance) C4'-P energy: -34.580
bonds (distance) P-C4' energy: -34.330
flat angles C4'-P-C4' energy: -38.273
flat angles P-C4'-P energy: -24.428
tors. eta vs tors. theta energy: -41.037
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -525.121320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.121320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.549648 (E_RNA)
where:
Base-Base interactions energy: -356.329
where: short stacking energy: -155.245
Base-Backbone interact. energy: -0.199
local terms energy: -169.022004
where:
bonds (distance) C4'-P energy: -37.787
bonds (distance) P-C4' energy: -33.130
flat angles C4'-P-C4' energy: -35.965
flat angles P-C4'-P energy: -17.193
tors. eta vs tors. theta energy: -44.947
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -507.139561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.139561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.804789 (E_RNA)
where:
Base-Base interactions energy: -356.401
where: short stacking energy: -145.120
Base-Backbone interact. energy: -0.317
local terms energy: -151.086064
where:
bonds (distance) C4'-P energy: -26.888
bonds (distance) P-C4' energy: -34.996
flat angles C4'-P-C4' energy: -26.518
flat angles P-C4'-P energy: -20.852
tors. eta vs tors. theta energy: -41.832
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -502.931047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.931047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.984289 (E_RNA)
where:
Base-Base interactions energy: -345.809
where: short stacking energy: -142.557
Base-Backbone interact. energy: -1.110
local terms energy: -157.064873
where:
bonds (distance) C4'-P energy: -32.116
bonds (distance) P-C4' energy: -28.876
flat angles C4'-P-C4' energy: -33.379
flat angles P-C4'-P energy: -20.013
tors. eta vs tors. theta energy: -42.681
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -507.652468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.652468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.751274 (E_RNA)
where:
Base-Base interactions energy: -346.874
where: short stacking energy: -134.071
Base-Backbone interact. energy: -0.144
local terms energy: -160.732846
where:
bonds (distance) C4'-P energy: -23.979
bonds (distance) P-C4' energy: -34.443
flat angles C4'-P-C4' energy: -38.380
flat angles P-C4'-P energy: -22.213
tors. eta vs tors. theta energy: -41.717
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: 7, replica: 7
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -485.559029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.559029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.428674 (E_RNA)
where:
Base-Base interactions energy: -335.741
where: short stacking energy: -139.296
Base-Backbone interact. energy: -0.281
local terms energy: -150.407456
where:
bonds (distance) C4'-P energy: -22.824
bonds (distance) P-C4' energy: -29.289
flat angles C4'-P-C4' energy: -37.141
flat angles P-C4'-P energy: -19.308
tors. eta vs tors. theta energy: -41.846
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -455.805014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.805014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.991540 (E_RNA)
where:
Base-Base interactions energy: -321.630
where: short stacking energy: -117.061
Base-Backbone interact. energy: -1.389
local terms energy: -132.972776
where:
bonds (distance) C4'-P energy: -21.398
bonds (distance) P-C4' energy: -27.699
flat angles C4'-P-C4' energy: -27.965
flat angles P-C4'-P energy: -18.931
tors. eta vs tors. theta energy: -36.980
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -429.470103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.470103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.359848 (E_RNA)
where:
Base-Base interactions energy: -304.563
where: short stacking energy: -116.824
Base-Backbone interact. energy: -0.947
local terms energy: -124.850196
where:
bonds (distance) C4'-P energy: -26.017
bonds (distance) P-C4' energy: -27.674
flat angles C4'-P-C4' energy: -23.130
flat angles P-C4'-P energy: -16.203
tors. eta vs tors. theta energy: -31.826
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: 2
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -432.360301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.360301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.904428 (E_RNA)
where:
Base-Base interactions energy: -291.026
where: short stacking energy: -116.869
Base-Backbone interact. energy: -0.350
local terms energy: -141.527545
where:
bonds (distance) C4'-P energy: -25.013
bonds (distance) P-C4' energy: -26.278
flat angles C4'-P-C4' energy: -34.702
flat angles P-C4'-P energy: -22.102
tors. eta vs tors. theta energy: -33.434
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: 3
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -562.272788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.272788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.434467 (E_RNA)
where:
Base-Base interactions energy: -385.025
where: short stacking energy: -160.699
Base-Backbone interact. energy: -0.799
local terms energy: -176.610343
where:
bonds (distance) C4'-P energy: -28.428
bonds (distance) P-C4' energy: -34.384
flat angles C4'-P-C4' energy: -33.259
flat angles P-C4'-P energy: -30.908
tors. eta vs tors. theta energy: -49.631
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: 2, replica: 4
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -526.053373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.053373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.473970 (E_RNA)
where:
Base-Base interactions energy: -363.421
where: short stacking energy: -158.129
Base-Backbone interact. energy: -0.134
local terms energy: -162.918625
where:
bonds (distance) C4'-P energy: -30.368
bonds (distance) P-C4' energy: -34.202
flat angles C4'-P-C4' energy: -35.164
flat angles P-C4'-P energy: -15.687
tors. eta vs tors. theta energy: -47.498
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -527.853085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.853085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.074718 (E_RNA)
where:
Base-Base interactions energy: -366.341
where: short stacking energy: -138.519
Base-Backbone interact. energy: 2.587
local terms energy: -164.320545
where:
bonds (distance) C4'-P energy: -35.430
bonds (distance) P-C4' energy: -34.660
flat angles C4'-P-C4' energy: -27.863
flat angles P-C4'-P energy: -27.311
tors. eta vs tors. theta energy: -39.056
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -515.624122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.624122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.413872 (E_RNA)
where:
Base-Base interactions energy: -341.352
where: short stacking energy: -150.141
Base-Backbone interact. energy: -0.035
local terms energy: -175.026990
where:
bonds (distance) C4'-P energy: -28.788
bonds (distance) P-C4' energy: -33.619
flat angles C4'-P-C4' energy: -39.021
flat angles P-C4'-P energy: -28.264
tors. eta vs tors. theta energy: -45.335
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -512.119211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.119211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.707835 (E_RNA)
where:
Base-Base interactions energy: -343.929
where: short stacking energy: -133.926
Base-Backbone interact. energy: -0.339
local terms energy: -168.439461
where:
bonds (distance) C4'-P energy: -34.997
bonds (distance) P-C4' energy: -30.555
flat angles C4'-P-C4' energy: -35.348
flat angles P-C4'-P energy: -27.632
tors. eta vs tors. theta energy: -39.908
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: 7
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -493.411984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.411984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.512731 (E_RNA)
where:
Base-Base interactions energy: -344.462
where: short stacking energy: -140.197
Base-Backbone interact. energy: -0.455
local terms energy: -149.596036
where:
bonds (distance) C4'-P energy: -31.638
bonds (distance) P-C4' energy: -26.663
flat angles C4'-P-C4' energy: -32.167
flat angles P-C4'-P energy: -18.849
tors. eta vs tors. theta energy: -40.278
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: 7, replica: 10
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -479.307005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.307005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.501611 (E_RNA)
where:
Base-Base interactions energy: -322.384
where: short stacking energy: -128.191
Base-Backbone interact. energy: -0.869
local terms energy: -157.249391
where:
bonds (distance) C4'-P energy: -25.923
bonds (distance) P-C4' energy: -35.209
flat angles C4'-P-C4' energy: -30.242
flat angles P-C4'-P energy: -25.541
tors. eta vs tors. theta energy: -40.334
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: 8, replica: 5
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -453.221671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.221671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.946338 (E_RNA)
where:
Base-Base interactions energy: -318.505
where: short stacking energy: -127.685
Base-Backbone interact. energy: -0.372
local terms energy: -135.068789
where:
bonds (distance) C4'-P energy: -26.367
bonds (distance) P-C4' energy: -24.721
flat angles C4'-P-C4' energy: -30.726
flat angles P-C4'-P energy: -23.439
tors. eta vs tors. theta energy: -29.815
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -437.533496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.533496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.756847 (E_RNA)
where:
Base-Base interactions energy: -313.657
where: short stacking energy: -134.187
Base-Backbone interact. energy: -0.307
local terms energy: -123.792625
where:
bonds (distance) C4'-P energy: -17.425
bonds (distance) P-C4' energy: -24.332
flat angles C4'-P-C4' energy: -26.254
flat angles P-C4'-P energy: -14.377
tors. eta vs tors. theta energy: -41.405
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: 2
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -451.524284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.524284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.011380 (E_RNA)
where:
Base-Base interactions energy: -312.612
where: short stacking energy: -118.032
Base-Backbone interact. energy: -0.361
local terms energy: -139.038810
where:
bonds (distance) C4'-P energy: -27.746
bonds (distance) P-C4' energy: -29.708
flat angles C4'-P-C4' energy: -25.804
flat angles P-C4'-P energy: -18.091
tors. eta vs tors. theta energy: -37.689
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -569.696040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.696040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.915646 (E_RNA)
where:
Base-Base interactions energy: -392.483
where: short stacking energy: -159.832
Base-Backbone interact. energy: -0.807
local terms energy: -176.625417
where:
bonds (distance) C4'-P energy: -32.987
bonds (distance) P-C4' energy: -31.203
flat angles C4'-P-C4' energy: -39.082
flat angles P-C4'-P energy: -23.808
tors. eta vs tors. theta energy: -49.545
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -540.680433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.680433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.287064 (E_RNA)
where:
Base-Base interactions energy: -370.341
where: short stacking energy: -162.994
Base-Backbone interact. energy: -0.223
local terms energy: -170.723187
where:
bonds (distance) C4'-P energy: -31.031
bonds (distance) P-C4' energy: -35.459
flat angles C4'-P-C4' energy: -35.438
flat angles P-C4'-P energy: -21.741
tors. eta vs tors. theta energy: -47.053
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -514.891563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.891563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.835536 (E_RNA)
where:
Base-Base interactions energy: -337.260
where: short stacking energy: -138.894
Base-Backbone interact. energy: -0.247
local terms energy: -178.327991
where:
bonds (distance) C4'-P energy: -31.889
bonds (distance) P-C4' energy: -34.264
flat angles C4'-P-C4' energy: -39.441
flat angles P-C4'-P energy: -26.954
tors. eta vs tors. theta energy: -45.780
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: 4, replica: 6
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -524.784389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.784389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.263788 (E_RNA)
where:
Base-Base interactions energy: -363.306
where: short stacking energy: -143.288
Base-Backbone interact. energy: -0.481
local terms energy: -161.476152
where:
bonds (distance) C4'-P energy: -34.367
bonds (distance) P-C4' energy: -32.947
flat angles C4'-P-C4' energy: -28.523
flat angles P-C4'-P energy: -23.865
tors. eta vs tors. theta energy: -41.774
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: 5, replica: 7
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -490.396140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.396140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.675946 (E_RNA)
where:
Base-Base interactions energy: -355.143
where: short stacking energy: -137.600
Base-Backbone interact. energy: 3.028
local terms energy: -138.560392
where:
bonds (distance) C4'-P energy: -23.436
bonds (distance) P-C4' energy: -14.604
flat angles C4'-P-C4' energy: -32.246
flat angles P-C4'-P energy: -25.291
tors. eta vs tors. theta energy: -42.984
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: 6, replica: 9
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -507.427032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.427032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.014353 (E_RNA)
where:
Base-Base interactions energy: -347.882
where: short stacking energy: -145.260
Base-Backbone interact. energy: 0.689
local terms energy: -161.821123
where:
bonds (distance) C4'-P energy: -31.603
bonds (distance) P-C4' energy: -27.882
flat angles C4'-P-C4' energy: -35.076
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -44.680
Dist. restrs. and SS energy: 1.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -472.023336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.023336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.446592 (E_RNA)
where:
Base-Base interactions energy: -334.454
where: short stacking energy: -128.154
Base-Backbone interact. energy: -0.514
local terms energy: -137.478921
where:
bonds (distance) C4'-P energy: -24.252
bonds (distance) P-C4' energy: -22.741
flat angles C4'-P-C4' energy: -33.163
flat angles P-C4'-P energy: -18.461
tors. eta vs tors. theta energy: -38.862
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -465.674496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.674496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.635557 (E_RNA)
where:
Base-Base interactions energy: -321.201
where: short stacking energy: -131.421
Base-Backbone interact. energy: -0.626
local terms energy: -144.808867
where:
bonds (distance) C4'-P energy: -29.083
bonds (distance) P-C4' energy: -24.383
flat angles C4'-P-C4' energy: -25.554
flat angles P-C4'-P energy: -24.856
tors. eta vs tors. theta energy: -40.933
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -443.674867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.674867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.418647 (E_RNA)
where:
Base-Base interactions energy: -302.511
where: short stacking energy: -118.211
Base-Backbone interact. energy: -0.532
local terms energy: -141.375232
where:
bonds (distance) C4'-P energy: -23.541
bonds (distance) P-C4' energy: -26.524
flat angles C4'-P-C4' energy: -32.940
flat angles P-C4'-P energy: -20.496
tors. eta vs tors. theta energy: -37.874
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: 1
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -434.388015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.388015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.519809 (E_RNA)
where:
Base-Base interactions energy: -303.640
where: short stacking energy: -122.661
Base-Backbone interact. energy: -0.199
local terms energy: -131.681276
where:
bonds (distance) C4'-P energy: -24.559
bonds (distance) P-C4' energy: -25.294
flat angles C4'-P-C4' energy: -24.103
flat angles P-C4'-P energy: -24.292
tors. eta vs tors. theta energy: -33.433
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: 1, replica: 3
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -557.000987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.000987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.168978 (E_RNA)
where:
Base-Base interactions energy: -382.016
where: short stacking energy: -156.122
Base-Backbone interact. energy: -0.799
local terms energy: -174.354102
where:
bonds (distance) C4'-P energy: -36.048
bonds (distance) P-C4' energy: -28.421
flat angles C4'-P-C4' energy: -37.190
flat angles P-C4'-P energy: -24.712
tors. eta vs tors. theta energy: -47.983
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -539.467412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.467412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.776571 (E_RNA)
where:
Base-Base interactions energy: -367.887
where: short stacking energy: -164.908
Base-Backbone interact. energy: -0.182
local terms energy: -171.708189
where:
bonds (distance) C4'-P energy: -27.339
bonds (distance) P-C4' energy: -30.404
flat angles C4'-P-C4' energy: -36.842
flat angles P-C4'-P energy: -29.441
tors. eta vs tors. theta energy: -47.682
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -510.887506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.887506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.841740 (E_RNA)
where:
Base-Base interactions energy: -344.724
where: short stacking energy: -142.281
Base-Backbone interact. energy: 1.346
local terms energy: -168.463659
where:
bonds (distance) C4'-P energy: -31.208
bonds (distance) P-C4' energy: -31.324
flat angles C4'-P-C4' energy: -39.872
flat angles P-C4'-P energy: -22.950
tors. eta vs tors. theta energy: -43.109
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: 4, replica: 7
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -502.173628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.173628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.379676 (E_RNA)
where:
Base-Base interactions energy: -343.211
where: short stacking energy: -146.438
Base-Backbone interact. energy: -1.643
local terms energy: -157.525683
where:
bonds (distance) C4'-P energy: -28.268
bonds (distance) P-C4' energy: -27.213
flat angles C4'-P-C4' energy: -37.251
flat angles P-C4'-P energy: -21.603
tors. eta vs tors. theta energy: -43.189
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: 6
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -517.906328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.906328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.367856 (E_RNA)
where:
Base-Base interactions energy: -358.499
where: short stacking energy: -154.494
Base-Backbone interact. energy: -0.423
local terms energy: -159.446465
where:
bonds (distance) C4'-P energy: -32.887
bonds (distance) P-C4' energy: -29.906
flat angles C4'-P-C4' energy: -36.986
flat angles P-C4'-P energy: -17.805
tors. eta vs tors. theta energy: -41.862
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: 6, replica: 9
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -491.445048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.445048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.971753 (E_RNA)
where:
Base-Base interactions energy: -341.109
where: short stacking energy: -147.505
Base-Backbone interact. energy: 0.041
local terms energy: -150.903727
where:
bonds (distance) C4'-P energy: -24.932
bonds (distance) P-C4' energy: -27.931
flat angles C4'-P-C4' energy: -34.002
flat angles P-C4'-P energy: -18.563
tors. eta vs tors. theta energy: -45.475
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -481.196953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.196953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.918676 (E_RNA)
where:
Base-Base interactions energy: -328.341
where: short stacking energy: -125.216
Base-Backbone interact. energy: -0.377
local terms energy: -153.200605
where:
bonds (distance) C4'-P energy: -32.467
bonds (distance) P-C4' energy: -35.571
flat angles C4'-P-C4' energy: -36.511
flat angles P-C4'-P energy: -17.589
tors. eta vs tors. theta energy: -31.062
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -472.623004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.623004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.675105 (E_RNA)
where:
Base-Base interactions energy: -330.646
where: short stacking energy: -128.156
Base-Backbone interact. energy: -0.122
local terms energy: -142.907113
where:
bonds (distance) C4'-P energy: -24.825
bonds (distance) P-C4' energy: -25.116
flat angles C4'-P-C4' energy: -36.208
flat angles P-C4'-P energy: -19.350
tors. eta vs tors. theta energy: -37.408
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -452.370461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.370461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.160709 (E_RNA)
where:
Base-Base interactions energy: -306.508
where: short stacking energy: -127.098
Base-Backbone interact. energy: 0.508
local terms energy: -147.161526
where:
bonds (distance) C4'-P energy: -27.553
bonds (distance) P-C4' energy: -31.139
flat angles C4'-P-C4' energy: -36.907
flat angles P-C4'-P energy: -13.764
tors. eta vs tors. theta energy: -37.798
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -468.729900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.729900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.044336 (E_RNA)
where:
Base-Base interactions energy: -321.232
where: short stacking energy: -124.400
Base-Backbone interact. energy: -1.934
local terms energy: -145.878235
where:
bonds (distance) C4'-P energy: -23.448
bonds (distance) P-C4' energy: -34.005
flat angles C4'-P-C4' energy: -31.788
flat angles P-C4'-P energy: -21.044
tors. eta vs tors. theta energy: -35.594
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -554.599921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.599921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.767828 (E_RNA)
where:
Base-Base interactions energy: -375.262
where: short stacking energy: -165.694
Base-Backbone interact. energy: -0.221
local terms energy: -180.284370
where:
bonds (distance) C4'-P energy: -29.183
bonds (distance) P-C4' energy: -35.715
flat angles C4'-P-C4' energy: -36.174
flat angles P-C4'-P energy: -23.368
tors. eta vs tors. theta energy: -55.844
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: 2, replica: 4
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -527.178129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.178129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.465097 (E_RNA)
where:
Base-Base interactions energy: -354.788
where: short stacking energy: -147.890
Base-Backbone interact. energy: -1.852
local terms energy: -170.824959
where:
bonds (distance) C4'-P energy: -27.707
bonds (distance) P-C4' energy: -34.499
flat angles C4'-P-C4' energy: -40.387
flat angles P-C4'-P energy: -18.490
tors. eta vs tors. theta energy: -49.741
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: 3, replica: 7
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -533.982576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.982576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.865595 (E_RNA)
where:
Base-Base interactions energy: -363.927
where: short stacking energy: -161.318
Base-Backbone interact. energy: -0.055
local terms energy: -170.883575
where:
bonds (distance) C4'-P energy: -34.386
bonds (distance) P-C4' energy: -34.436
flat angles C4'-P-C4' energy: -32.254
flat angles P-C4'-P energy: -23.020
tors. eta vs tors. theta energy: -46.786
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: 4, replica: 8
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -513.686038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.686038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.155467 (E_RNA)
where:
Base-Base interactions energy: -353.825
where: short stacking energy: -153.010
Base-Backbone interact. energy: -0.131
local terms energy: -160.199387
where:
bonds (distance) C4'-P energy: -30.307
bonds (distance) P-C4' energy: -32.088
flat angles C4'-P-C4' energy: -31.955
flat angles P-C4'-P energy: -19.266
tors. eta vs tors. theta energy: -46.584
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: 5, replica: 6
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -505.711016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.711016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.649270 (E_RNA)
where:
Base-Base interactions energy: -346.353
where: short stacking energy: -144.299
Base-Backbone interact. energy: 1.096
local terms energy: -161.392131
where:
bonds (distance) C4'-P energy: -31.704
bonds (distance) P-C4' energy: -26.889
flat angles C4'-P-C4' energy: -34.413
flat angles P-C4'-P energy: -29.248
tors. eta vs tors. theta energy: -39.139
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: 9
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -485.797004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.797004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.077239 (E_RNA)
where:
Base-Base interactions energy: -348.622
where: short stacking energy: -132.722
Base-Backbone interact. energy: -0.402
local terms energy: -137.052794
where:
bonds (distance) C4'-P energy: -26.028
bonds (distance) P-C4' energy: -27.523
flat angles C4'-P-C4' energy: -26.495
flat angles P-C4'-P energy: -19.151
tors. eta vs tors. theta energy: -37.856
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: 10
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -482.155495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.155495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.179110 (E_RNA)
where:
Base-Base interactions energy: -323.143
where: short stacking energy: -143.474
Base-Backbone interact. energy: -0.314
local terms energy: -159.721946
where:
bonds (distance) C4'-P energy: -31.634
bonds (distance) P-C4' energy: -34.119
flat angles C4'-P-C4' energy: -29.497
flat angles P-C4'-P energy: -17.733
tors. eta vs tors. theta energy: -46.738
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: 8, replica: 2
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -467.335562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.335562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.969948 (E_RNA)
where:
Base-Base interactions energy: -333.262
where: short stacking energy: -139.321
Base-Backbone interact. energy: -0.722
local terms energy: -133.985142
where:
bonds (distance) C4'-P energy: -25.903
bonds (distance) P-C4' energy: -20.551
flat angles C4'-P-C4' energy: -34.398
flat angles P-C4'-P energy: -22.053
tors. eta vs tors. theta energy: -31.080
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -449.872863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.872863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.034573 (E_RNA)
where:
Base-Base interactions energy: -319.796
where: short stacking energy: -122.676
Base-Backbone interact. energy: 1.640
local terms energy: -131.878559
where:
bonds (distance) C4'-P energy: -22.066
bonds (distance) P-C4' energy: -26.756
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -21.587
tors. eta vs tors. theta energy: -31.544
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -449.413808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.413808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.443356 (E_RNA)
where:
Base-Base interactions energy: -319.196
where: short stacking energy: -135.594
Base-Backbone interact. energy: -0.128
local terms energy: -131.119399
where:
bonds (distance) C4'-P energy: -23.607
bonds (distance) P-C4' energy: -19.506
flat angles C4'-P-C4' energy: -30.503
flat angles P-C4'-P energy: -21.145
tors. eta vs tors. theta energy: -36.359
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -542.571263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.571263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.317888 (E_RNA)
where:
Base-Base interactions energy: -370.231
where: short stacking energy: -156.413
Base-Backbone interact. energy: -0.864
local terms energy: -172.222811
where:
bonds (distance) C4'-P energy: -33.360
bonds (distance) P-C4' energy: -33.423
flat angles C4'-P-C4' energy: -31.391
flat angles P-C4'-P energy: -24.989
tors. eta vs tors. theta energy: -49.060
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -531.991626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.991626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.987147 (E_RNA)
where:
Base-Base interactions energy: -371.413
where: short stacking energy: -162.736
Base-Backbone interact. energy: -0.322
local terms energy: -161.252026
where:
bonds (distance) C4'-P energy: -24.626
bonds (distance) P-C4' energy: -35.528
flat angles C4'-P-C4' energy: -29.395
flat angles P-C4'-P energy: -23.282
tors. eta vs tors. theta energy: -48.421
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: 4
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -535.763256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.763256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.431138 (E_RNA)
where:
Base-Base interactions energy: -365.815
where: short stacking energy: -146.132
Base-Backbone interact. energy: -0.176
local terms energy: -170.439948
where:
bonds (distance) C4'-P energy: -32.219
bonds (distance) P-C4' energy: -33.777
flat angles C4'-P-C4' energy: -37.289
flat angles P-C4'-P energy: -25.602
tors. eta vs tors. theta energy: -41.553
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: 4, replica: 8
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -506.985913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.985913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.402676 (E_RNA)
where:
Base-Base interactions energy: -351.852
where: short stacking energy: -156.875
Base-Backbone interact. energy: -0.016
local terms energy: -155.534490
where:
bonds (distance) C4'-P energy: -26.169
bonds (distance) P-C4' energy: -31.362
flat angles C4'-P-C4' energy: -28.196
flat angles P-C4'-P energy: -24.535
tors. eta vs tors. theta energy: -45.272
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: 6
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -504.348851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.348851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.188665 (E_RNA)
where:
Base-Base interactions energy: -354.414
where: short stacking energy: -140.440
Base-Backbone interact. energy: 0.048
local terms energy: -150.823354
where:
bonds (distance) C4'-P energy: -26.109
bonds (distance) P-C4' energy: -29.209
flat angles C4'-P-C4' energy: -30.626
flat angles P-C4'-P energy: -24.571
tors. eta vs tors. theta energy: -40.309
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -488.448455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.448455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.693021 (E_RNA)
where:
Base-Base interactions energy: -328.279
where: short stacking energy: -132.935
Base-Backbone interact. energy: -0.071
local terms energy: -160.342569
where:
bonds (distance) C4'-P energy: -37.535
bonds (distance) P-C4' energy: -33.174
flat angles C4'-P-C4' energy: -22.860
flat angles P-C4'-P energy: -24.246
tors. eta vs tors. theta energy: -42.528
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -473.742837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.742837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.007271 (E_RNA)
where:
Base-Base interactions energy: -339.073
where: short stacking energy: -141.258
Base-Backbone interact. energy: -0.263
local terms energy: -134.671622
where:
bonds (distance) C4'-P energy: -28.478
bonds (distance) P-C4' energy: -24.352
flat angles C4'-P-C4' energy: -26.518
flat angles P-C4'-P energy: -17.071
tors. eta vs tors. theta energy: -38.253
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: 2
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -461.919552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.919552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.385298 (E_RNA)
where:
Base-Base interactions energy: -320.442
where: short stacking energy: -132.027
Base-Backbone interact. energy: 2.764
local terms energy: -144.706998
where:
bonds (distance) C4'-P energy: -26.944
bonds (distance) P-C4' energy: -25.704
flat angles C4'-P-C4' energy: -33.099
flat angles P-C4'-P energy: -16.725
tors. eta vs tors. theta energy: -42.235
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -455.398551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.398551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.666416 (E_RNA)
where:
Base-Base interactions energy: -316.177
where: short stacking energy: -126.872
Base-Backbone interact. energy: -0.005
local terms energy: -139.484937
where:
bonds (distance) C4'-P energy: -27.894
bonds (distance) P-C4' energy: -31.969
flat angles C4'-P-C4' energy: -27.753
flat angles P-C4'-P energy: -16.858
tors. eta vs tors. theta energy: -35.012
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: 10, replica: 5
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -427.243203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.243203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.319921 (E_RNA)
where:
Base-Base interactions energy: -306.053
where: short stacking energy: -122.655
Base-Backbone interact. energy: -0.097
local terms energy: -122.169943
where:
bonds (distance) C4'-P energy: -22.871
bonds (distance) P-C4' energy: -23.689
flat angles C4'-P-C4' energy: -27.704
flat angles P-C4'-P energy: -15.929
tors. eta vs tors. theta energy: -31.977
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -553.040369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.040369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.899945 (E_RNA)
where:
Base-Base interactions energy: -378.432
where: short stacking energy: -156.605
Base-Backbone interact. energy: -1.021
local terms energy: -174.446928
where:
bonds (distance) C4'-P energy: -27.306
bonds (distance) P-C4' energy: -36.391
flat angles C4'-P-C4' energy: -38.777
flat angles P-C4'-P energy: -26.656
tors. eta vs tors. theta energy: -45.318
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: 2, replica: 7
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -532.997585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.997585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.505246 (E_RNA)
where:
Base-Base interactions energy: -367.536
where: short stacking energy: -148.487
Base-Backbone interact. energy: -0.892
local terms energy: -165.077682
where:
bonds (distance) C4'-P energy: -33.289
bonds (distance) P-C4' energy: -33.343
flat angles C4'-P-C4' energy: -33.221
flat angles P-C4'-P energy: -17.201
tors. eta vs tors. theta energy: -48.024
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -520.618463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.618463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.046848 (E_RNA)
where:
Base-Base interactions energy: -345.310
where: short stacking energy: -150.489
Base-Backbone interact. energy: -0.063
local terms energy: -176.674281
where:
bonds (distance) C4'-P energy: -39.204
bonds (distance) P-C4' energy: -32.233
flat angles C4'-P-C4' energy: -34.606
flat angles P-C4'-P energy: -27.048
tors. eta vs tors. theta energy: -43.584
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: 4, replica: 4
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -522.847730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.847730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.557998 (E_RNA)
where:
Base-Base interactions energy: -351.871
where: short stacking energy: -151.782
Base-Backbone interact. energy: -0.813
local terms energy: -170.874413
where:
bonds (distance) C4'-P energy: -23.592
bonds (distance) P-C4' energy: -34.556
flat angles C4'-P-C4' energy: -38.388
flat angles P-C4'-P energy: -26.809
tors. eta vs tors. theta energy: -47.530
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -503.516606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.516606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.460260 (E_RNA)
where:
Base-Base interactions energy: -336.519
where: short stacking energy: -133.497
Base-Backbone interact. energy: -0.649
local terms energy: -167.292077
where:
bonds (distance) C4'-P energy: -31.122
bonds (distance) P-C4' energy: -32.159
flat angles C4'-P-C4' energy: -37.199
flat angles P-C4'-P energy: -26.525
tors. eta vs tors. theta energy: -40.287
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -486.926917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.926917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.403708 (E_RNA)
where:
Base-Base interactions energy: -334.194
where: short stacking energy: -130.426
Base-Backbone interact. energy: -0.629
local terms energy: -152.580090
where:
bonds (distance) C4'-P energy: -23.386
bonds (distance) P-C4' energy: -35.314
flat angles C4'-P-C4' energy: -35.476
flat angles P-C4'-P energy: -20.386
tors. eta vs tors. theta energy: -38.018
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: 2
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -473.886340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.886340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.913521 (E_RNA)
where:
Base-Base interactions energy: -326.627
where: short stacking energy: -124.350
Base-Backbone interact. energy: -0.374
local terms energy: -147.912882
where:
bonds (distance) C4'-P energy: -31.714
bonds (distance) P-C4' energy: -21.859
flat angles C4'-P-C4' energy: -36.546
flat angles P-C4'-P energy: -17.810
tors. eta vs tors. theta energy: -39.984
Dist. restrs. and SS energy: 1.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -471.754958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.754958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.508647 (E_RNA)
where:
Base-Base interactions energy: -328.127
where: short stacking energy: -138.594
Base-Backbone interact. energy: -0.197
local terms energy: -144.184905
where:
bonds (distance) C4'-P energy: -18.880
bonds (distance) P-C4' energy: -29.809
flat angles C4'-P-C4' energy: -36.734
flat angles P-C4'-P energy: -20.777
tors. eta vs tors. theta energy: -37.986
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: 5
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -453.634576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.634576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.892539 (E_RNA)
where:
Base-Base interactions energy: -309.112
where: short stacking energy: -123.706
Base-Backbone interact. energy: -0.310
local terms energy: -144.470757
where:
bonds (distance) C4'-P energy: -27.101
bonds (distance) P-C4' energy: -24.269
flat angles C4'-P-C4' energy: -29.507
flat angles P-C4'-P energy: -21.822
tors. eta vs tors. theta energy: -41.771
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: 10, replica: 1
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -442.536846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.536846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.790396 (E_RNA)
where:
Base-Base interactions energy: -314.592
where: short stacking energy: -122.184
Base-Backbone interact. energy: 1.008
local terms energy: -129.206468
where:
bonds (distance) C4'-P energy: -23.609
bonds (distance) P-C4' energy: -21.802
flat angles C4'-P-C4' energy: -31.700
flat angles P-C4'-P energy: -16.638
tors. eta vs tors. theta energy: -35.458
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -547.444060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.444060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.227284 (E_RNA)
where:
Base-Base interactions energy: -378.311
where: short stacking energy: -161.626
Base-Backbone interact. energy: -0.409
local terms energy: -169.507433
where:
bonds (distance) C4'-P energy: -32.066
bonds (distance) P-C4' energy: -31.744
flat angles C4'-P-C4' energy: -34.995
flat angles P-C4'-P energy: -24.724
tors. eta vs tors. theta energy: -45.979
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -542.697824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.697824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.116199 (E_RNA)
where:
Base-Base interactions energy: -375.382
where: short stacking energy: -164.734
Base-Backbone interact. energy: -0.681
local terms energy: -167.052698
where:
bonds (distance) C4'-P energy: -32.073
bonds (distance) P-C4' energy: -31.043
flat angles C4'-P-C4' energy: -36.719
flat angles P-C4'-P energy: -19.915
tors. eta vs tors. theta energy: -47.302
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -511.475431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.475431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.436437 (E_RNA)
where:
Base-Base interactions energy: -349.414
where: short stacking energy: -146.336
Base-Backbone interact. energy: -0.023
local terms energy: -162.999686
where:
bonds (distance) C4'-P energy: -33.942
bonds (distance) P-C4' energy: -27.656
flat angles C4'-P-C4' energy: -31.928
flat angles P-C4'-P energy: -22.392
tors. eta vs tors. theta energy: -47.082
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -514.173200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.173200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.976928 (E_RNA)
where:
Base-Base interactions energy: -354.480
where: short stacking energy: -143.639
Base-Backbone interact. energy: -0.422
local terms energy: -160.074754
where:
bonds (distance) C4'-P energy: -34.865
bonds (distance) P-C4' energy: -30.950
flat angles C4'-P-C4' energy: -32.218
flat angles P-C4'-P energy: -20.487
tors. eta vs tors. theta energy: -41.556
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: 5, replica: 4
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -505.095050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.095050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.890595 (E_RNA)
where:
Base-Base interactions energy: -342.897
where: short stacking energy: -143.982
Base-Backbone interact. energy: -0.232
local terms energy: -162.761585
where:
bonds (distance) C4'-P energy: -30.650
bonds (distance) P-C4' energy: -32.125
flat angles C4'-P-C4' energy: -35.275
flat angles P-C4'-P energy: -21.193
tors. eta vs tors. theta energy: -43.518
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -485.222794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.222794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.195009 (E_RNA)
where:
Base-Base interactions energy: -332.422
where: short stacking energy: -143.340
Base-Backbone interact. energy: -1.017
local terms energy: -152.755462
where:
bonds (distance) C4'-P energy: -27.565
bonds (distance) P-C4' energy: -28.641
flat angles C4'-P-C4' energy: -30.816
flat angles P-C4'-P energy: -26.622
tors. eta vs tors. theta energy: -39.112
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: 7, replica: 2
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -464.853829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.853829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.087189 (E_RNA)
where:
Base-Base interactions energy: -325.314
where: short stacking energy: -128.979
Base-Backbone interact. energy: 0.637
local terms energy: -140.410710
where:
bonds (distance) C4'-P energy: -26.779
bonds (distance) P-C4' energy: -31.118
flat angles C4'-P-C4' energy: -28.163
flat angles P-C4'-P energy: -20.478
tors. eta vs tors. theta energy: -33.873
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: 8, replica: 5
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -468.867560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.867560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.621183 (E_RNA)
where:
Base-Base interactions energy: -327.323
where: short stacking energy: -134.285
Base-Backbone interact. energy: 1.569
local terms energy: -143.867130
where:
bonds (distance) C4'-P energy: -22.761
bonds (distance) P-C4' energy: -23.870
flat angles C4'-P-C4' energy: -29.560
flat angles P-C4'-P energy: -26.394
tors. eta vs tors. theta energy: -41.282
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: 9
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -437.496097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.496097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.152726 (E_RNA)
where:
Base-Base interactions energy: -308.423
where: short stacking energy: -112.116
Base-Backbone interact. energy: -1.160
local terms energy: -128.570021
where:
bonds (distance) C4'-P energy: -24.828
bonds (distance) P-C4' energy: -31.352
flat angles C4'-P-C4' energy: -19.853
flat angles P-C4'-P energy: -16.519
tors. eta vs tors. theta energy: -36.017
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: 1
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -436.140923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.140923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.330022 (E_RNA)
where:
Base-Base interactions energy: -301.974
where: short stacking energy: -128.374
Base-Backbone interact. energy: -0.197
local terms energy: -134.159171
where:
bonds (distance) C4'-P energy: -15.502
bonds (distance) P-C4' energy: -33.011
flat angles C4'-P-C4' energy: -25.521
flat angles P-C4'-P energy: -22.300
tors. eta vs tors. theta energy: -37.825
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: 1, replica: 3
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -556.661821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.661821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.155642 (E_RNA)
where:
Base-Base interactions energy: -376.862
where: short stacking energy: -160.335
Base-Backbone interact. energy: -0.899
local terms energy: -179.395208
where:
bonds (distance) C4'-P energy: -30.150
bonds (distance) P-C4' energy: -32.079
flat angles C4'-P-C4' energy: -40.234
flat angles P-C4'-P energy: -27.408
tors. eta vs tors. theta energy: -49.524
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: 8
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -559.263066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.263066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.991553 (E_RNA)
where:
Base-Base interactions energy: -380.800
where: short stacking energy: -167.855
Base-Backbone interact. energy: -0.044
local terms energy: -179.147605
where:
bonds (distance) C4'-P energy: -33.771
bonds (distance) P-C4' energy: -30.710
flat angles C4'-P-C4' energy: -36.281
flat angles P-C4'-P energy: -28.516
tors. eta vs tors. theta energy: -49.869
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: 3, replica: 6
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -525.142691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.142691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.383404 (E_RNA)
where:
Base-Base interactions energy: -348.825
where: short stacking energy: -145.418
Base-Backbone interact. energy: -0.100
local terms energy: -177.459156
where:
bonds (distance) C4'-P energy: -36.025
bonds (distance) P-C4' energy: -36.942
flat angles C4'-P-C4' energy: -37.093
flat angles P-C4'-P energy: -20.015
tors. eta vs tors. theta energy: -47.385
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -508.107418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.107418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.594884 (E_RNA)
where:
Base-Base interactions energy: -344.141
where: short stacking energy: -138.670
Base-Backbone interact. energy: -0.556
local terms energy: -163.898366
where:
bonds (distance) C4'-P energy: -31.387
bonds (distance) P-C4' energy: -26.934
flat angles C4'-P-C4' energy: -36.405
flat angles P-C4'-P energy: -24.682
tors. eta vs tors. theta energy: -44.491
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -507.359588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.359588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.815610 (E_RNA)
where:
Base-Base interactions energy: -344.457
where: short stacking energy: -145.462
Base-Backbone interact. energy: -1.105
local terms energy: -162.252863
where:
bonds (distance) C4'-P energy: -26.440
bonds (distance) P-C4' energy: -29.366
flat angles C4'-P-C4' energy: -32.654
flat angles P-C4'-P energy: -26.352
tors. eta vs tors. theta energy: -47.440
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -480.456204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.456204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.148656 (E_RNA)
where:
Base-Base interactions energy: -339.131
where: short stacking energy: -142.416
Base-Backbone interact. energy: -0.408
local terms energy: -141.609374
where:
bonds (distance) C4'-P energy: -24.799
bonds (distance) P-C4' energy: -28.960
flat angles C4'-P-C4' energy: -34.603
flat angles P-C4'-P energy: -14.714
tors. eta vs tors. theta energy: -38.533
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -479.057280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.057280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.477181 (E_RNA)
where:
Base-Base interactions energy: -331.861
where: short stacking energy: -141.197
Base-Backbone interact. energy: -0.055
local terms energy: -147.560769
where:
bonds (distance) C4'-P energy: -21.662
bonds (distance) P-C4' energy: -29.642
flat angles C4'-P-C4' energy: -31.346
flat angles P-C4'-P energy: -25.699
tors. eta vs tors. theta energy: -39.212
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: 2
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -463.621227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.621227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.425119 (E_RNA)
where:
Base-Base interactions energy: -321.912
where: short stacking energy: -139.983
Base-Backbone interact. energy: -0.525
local terms energy: -141.988836
where:
bonds (distance) C4'-P energy: -27.919
bonds (distance) P-C4' energy: -18.014
flat angles C4'-P-C4' energy: -30.309
flat angles P-C4'-P energy: -24.137
tors. eta vs tors. theta energy: -41.611
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: 9, replica: 9
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -448.890784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.890784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.226724 (E_RNA)
where:
Base-Base interactions energy: -307.601
where: short stacking energy: -118.315
Base-Backbone interact. energy: -0.343
local terms energy: -142.282204
where:
bonds (distance) C4'-P energy: -29.793
bonds (distance) P-C4' energy: -22.266
flat angles C4'-P-C4' energy: -30.198
flat angles P-C4'-P energy: -23.574
tors. eta vs tors. theta energy: -36.451
Dist. restrs. and SS energy: 1.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -446.678969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.678969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.908479 (E_RNA)
where:
Base-Base interactions energy: -308.844
where: short stacking energy: -112.047
Base-Backbone interact. energy: -0.831
local terms energy: -138.233950
where:
bonds (distance) C4'-P energy: -23.173
bonds (distance) P-C4' energy: -28.387
flat angles C4'-P-C4' energy: -35.189
flat angles P-C4'-P energy: -16.844
tors. eta vs tors. theta energy: -34.641
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: 3
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -567.584572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.584572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.820004 (E_RNA)
where:
Base-Base interactions energy: -390.531
where: short stacking energy: -165.622
Base-Backbone interact. energy: -0.665
local terms energy: -177.623580
where:
bonds (distance) C4'-P energy: -31.218
bonds (distance) P-C4' energy: -33.721
flat angles C4'-P-C4' energy: -35.442
flat angles P-C4'-P energy: -27.492
tors. eta vs tors. theta energy: -49.750
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: 2, replica: 6
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -529.463081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.463081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.706307 (E_RNA)
where:
Base-Base interactions energy: -359.086
where: short stacking energy: -158.031
Base-Backbone interact. energy: -0.140
local terms energy: -170.480316
where:
bonds (distance) C4'-P energy: -35.619
bonds (distance) P-C4' energy: -32.428
flat angles C4'-P-C4' energy: -35.709
flat angles P-C4'-P energy: -20.378
tors. eta vs tors. theta energy: -46.346
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -530.133467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.133467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.685150 (E_RNA)
where:
Base-Base interactions energy: -359.149
where: short stacking energy: -151.679
Base-Backbone interact. energy: -0.220
local terms energy: -171.316035
where:
bonds (distance) C4'-P energy: -32.825
bonds (distance) P-C4' energy: -31.822
flat angles C4'-P-C4' energy: -32.847
flat angles P-C4'-P energy: -25.573
tors. eta vs tors. theta energy: -48.250
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: 371
Temperature: 1.050000
Total energy: -507.677330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.677330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.175523 (E_RNA)
where:
Base-Base interactions energy: -344.697
where: short stacking energy: -142.170
Base-Backbone interact. energy: -0.719
local terms energy: -162.759882
where:
bonds (distance) C4'-P energy: -34.405
bonds (distance) P-C4' energy: -28.434
flat angles C4'-P-C4' energy: -34.980
flat angles P-C4'-P energy: -20.801
tors. eta vs tors. theta energy: -44.140
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: 4
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -498.955104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.955104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.246492 (E_RNA)
where:
Base-Base interactions energy: -338.724
where: short stacking energy: -142.835
Base-Backbone interact. energy: -0.192
local terms energy: -160.330477
where:
bonds (distance) C4'-P energy: -25.133
bonds (distance) P-C4' energy: -38.498
flat angles C4'-P-C4' energy: -33.585
flat angles P-C4'-P energy: -22.742
tors. eta vs tors. theta energy: -40.372
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: 5
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -507.987992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.987992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.582351 (E_RNA)
where:
Base-Base interactions energy: -355.224
where: short stacking energy: -141.089
Base-Backbone interact. energy: -0.729
local terms energy: -152.629863
where:
bonds (distance) C4'-P energy: -31.398
bonds (distance) P-C4' energy: -28.713
flat angles C4'-P-C4' energy: -26.144
flat angles P-C4'-P energy: -23.651
tors. eta vs tors. theta energy: -42.723
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -488.293631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.293631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.263655 (E_RNA)
where:
Base-Base interactions energy: -336.683
where: short stacking energy: -140.988
Base-Backbone interact. energy: -0.547
local terms energy: -152.034299
where:
bonds (distance) C4'-P energy: -29.988
bonds (distance) P-C4' energy: -21.109
flat angles C4'-P-C4' energy: -36.748
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -41.660
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -477.932612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.932612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.241345 (E_RNA)
where:
Base-Base interactions energy: -325.483
where: short stacking energy: -128.539
Base-Backbone interact. energy: -0.059
local terms energy: -152.698812
where:
bonds (distance) C4'-P energy: -34.166
bonds (distance) P-C4' energy: -24.821
flat angles C4'-P-C4' energy: -28.886
flat angles P-C4'-P energy: -25.743
tors. eta vs tors. theta energy: -39.082
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -466.426992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.426992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.985638 (E_RNA)
where:
Base-Base interactions energy: -337.297
where: short stacking energy: -136.844
Base-Backbone interact. energy: -0.525
local terms energy: -129.163973
where:
bonds (distance) C4'-P energy: -23.633
bonds (distance) P-C4' energy: -22.477
flat angles C4'-P-C4' energy: -30.958
flat angles P-C4'-P energy: -16.710
tors. eta vs tors. theta energy: -35.386
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -443.526004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.526004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.342004 (E_RNA)
where:
Base-Base interactions energy: -309.096
where: short stacking energy: -124.299
Base-Backbone interact. energy: -0.383
local terms energy: -134.863548
where:
bonds (distance) C4'-P energy: -27.342
bonds (distance) P-C4' energy: -34.525
flat angles C4'-P-C4' energy: -24.882
flat angles P-C4'-P energy: -20.545
tors. eta vs tors. theta energy: -27.569
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: 3
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -549.926011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.926011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.351546 (E_RNA)
where:
Base-Base interactions energy: -369.577
where: short stacking energy: -143.484
Base-Backbone interact. energy: -0.711
local terms energy: -180.063668
where:
bonds (distance) C4'-P energy: -37.361
bonds (distance) P-C4' energy: -35.889
flat angles C4'-P-C4' energy: -38.371
flat angles P-C4'-P energy: -23.308
tors. eta vs tors. theta energy: -45.135
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -528.664570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.664570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.277025 (E_RNA)
where:
Base-Base interactions energy: -354.661
where: short stacking energy: -154.317
Base-Backbone interact. energy: -0.548
local terms energy: -174.068144
where:
bonds (distance) C4'-P energy: -34.824
bonds (distance) P-C4' energy: -33.763
flat angles C4'-P-C4' energy: -33.562
flat angles P-C4'-P energy: -28.806
tors. eta vs tors. theta energy: -43.113
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -511.684370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.684370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.802282 (E_RNA)
where:
Base-Base interactions energy: -350.227
where: short stacking energy: -127.390
Base-Backbone interact. energy: -0.209
local terms energy: -161.366702
where:
bonds (distance) C4'-P energy: -31.858
bonds (distance) P-C4' energy: -32.048
flat angles C4'-P-C4' energy: -35.630
flat angles P-C4'-P energy: -22.912
tors. eta vs tors. theta energy: -38.918
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -518.271586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.271586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.674701 (E_RNA)
where:
Base-Base interactions energy: -350.938
where: short stacking energy: -152.804
Base-Backbone interact. energy: -1.296
local terms energy: -166.441257
where:
bonds (distance) C4'-P energy: -36.724
bonds (distance) P-C4' energy: -29.507
flat angles C4'-P-C4' energy: -34.476
flat angles P-C4'-P energy: -22.738
tors. eta vs tors. theta energy: -42.996
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: 5
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -497.294068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.294068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.256241 (E_RNA)
where:
Base-Base interactions energy: -337.858
where: short stacking energy: -138.274
Base-Backbone interact. energy: -1.472
local terms energy: -158.925891
where:
bonds (distance) C4'-P energy: -31.485
bonds (distance) P-C4' energy: -28.844
flat angles C4'-P-C4' energy: -34.846
flat angles P-C4'-P energy: -23.900
tors. eta vs tors. theta energy: -39.851
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: 6, replica: 4
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -487.495362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.495362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.212091 (E_RNA)
where:
Base-Base interactions energy: -338.821
where: short stacking energy: -142.224
Base-Backbone interact. energy: 1.583
local terms energy: -150.973789
where:
bonds (distance) C4'-P energy: -30.852
bonds (distance) P-C4' energy: -26.971
flat angles C4'-P-C4' energy: -30.840
flat angles P-C4'-P energy: -15.449
tors. eta vs tors. theta energy: -46.862
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -468.001124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.001124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.365343 (E_RNA)
where:
Base-Base interactions energy: -316.440
where: short stacking energy: -130.555
Base-Backbone interact. energy: -0.999
local terms energy: -151.925471
where:
bonds (distance) C4'-P energy: -32.434
bonds (distance) P-C4' energy: -32.093
flat angles C4'-P-C4' energy: -26.002
flat angles P-C4'-P energy: -23.474
tors. eta vs tors. theta energy: -37.923
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -468.586903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.586903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.116039 (E_RNA)
where:
Base-Base interactions energy: -321.386
where: short stacking energy: -131.170
Base-Backbone interact. energy: -0.385
local terms energy: -147.345575
where:
bonds (distance) C4'-P energy: -21.199
bonds (distance) P-C4' energy: -30.869
flat angles C4'-P-C4' energy: -32.604
flat angles P-C4'-P energy: -19.897
tors. eta vs tors. theta energy: -42.777
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -455.287370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.287370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.197456 (E_RNA)
where:
Base-Base interactions energy: -329.832
where: short stacking energy: -137.095
Base-Backbone interact. energy: -0.869
local terms energy: -125.496292
where:
bonds (distance) C4'-P energy: -25.017
bonds (distance) P-C4' energy: -20.142
flat angles C4'-P-C4' energy: -27.280
flat angles P-C4'-P energy: -11.035
tors. eta vs tors. theta energy: -42.022
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: 10, replica: 1
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -431.621860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.621860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.103953 (E_RNA)
where:
Base-Base interactions energy: -303.422
where: short stacking energy: -126.889
Base-Backbone interact. energy: -0.876
local terms energy: -127.805670
where:
bonds (distance) C4'-P energy: -29.182
bonds (distance) P-C4' energy: -29.041
flat angles C4'-P-C4' energy: -22.578
flat angles P-C4'-P energy: -15.579
tors. eta vs tors. theta energy: -31.426
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -545.195479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.195479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.511717 (E_RNA)
where:
Base-Base interactions energy: -382.801
where: short stacking energy: -153.740
Base-Backbone interact. energy: -1.669
local terms energy: -161.041496
where:
bonds (distance) C4'-P energy: -33.677
bonds (distance) P-C4' energy: -31.763
flat angles C4'-P-C4' energy: -29.390
flat angles P-C4'-P energy: -22.222
tors. eta vs tors. theta energy: -43.990
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: 2, replica: 6
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -535.277956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.277956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.551107 (E_RNA)
where:
Base-Base interactions energy: -355.595
where: short stacking energy: -150.977
Base-Backbone interact. energy: -0.350
local terms energy: -179.607000
where:
bonds (distance) C4'-P energy: -35.742
bonds (distance) P-C4' energy: -36.186
flat angles C4'-P-C4' energy: -35.022
flat angles P-C4'-P energy: -21.579
tors. eta vs tors. theta energy: -51.077
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -520.957319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.957319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.976494 (E_RNA)
where:
Base-Base interactions energy: -364.134
where: short stacking energy: -147.680
Base-Backbone interact. energy: 0.755
local terms energy: -158.597532
where:
bonds (distance) C4'-P energy: -31.601
bonds (distance) P-C4' energy: -33.312
flat angles C4'-P-C4' energy: -32.309
flat angles P-C4'-P energy: -17.774
tors. eta vs tors. theta energy: -43.601
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: 4, replica: 5
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -541.320170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.320170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.441768 (E_RNA)
where:
Base-Base interactions energy: -384.103
where: short stacking energy: -149.152
Base-Backbone interact. energy: 0.221
local terms energy: -157.559727
where:
bonds (distance) C4'-P energy: -25.245
bonds (distance) P-C4' energy: -34.618
flat angles C4'-P-C4' energy: -28.093
flat angles P-C4'-P energy: -20.342
tors. eta vs tors. theta energy: -49.262
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -493.873926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.873926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.359186 (E_RNA)
where:
Base-Base interactions energy: -340.001
where: short stacking energy: -148.029
Base-Backbone interact. energy: -0.014
local terms energy: -154.343950
where:
bonds (distance) C4'-P energy: -28.366
bonds (distance) P-C4' energy: -16.637
flat angles C4'-P-C4' energy: -33.965
flat angles P-C4'-P energy: -27.690
tors. eta vs tors. theta energy: -47.685
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: 4
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -491.910204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.910204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.646635 (E_RNA)
where:
Base-Base interactions energy: -339.437
where: short stacking energy: -133.012
Base-Backbone interact. energy: -0.428
local terms energy: -152.782221
where:
bonds (distance) C4'-P energy: -34.023
bonds (distance) P-C4' energy: -36.383
flat angles C4'-P-C4' energy: -22.658
flat angles P-C4'-P energy: -15.065
tors. eta vs tors. theta energy: -44.653
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: 2
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -472.212405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.212405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.756072 (E_RNA)
where:
Base-Base interactions energy: -334.696
where: short stacking energy: -134.219
Base-Backbone interact. energy: -0.297
local terms energy: -137.762262
where:
bonds (distance) C4'-P energy: -28.721
bonds (distance) P-C4' energy: -24.303
flat angles C4'-P-C4' energy: -25.944
flat angles P-C4'-P energy: -16.161
tors. eta vs tors. theta energy: -42.633
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -447.023082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.023082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.702922 (E_RNA)
where:
Base-Base interactions energy: -315.778
where: short stacking energy: -109.361
Base-Backbone interact. energy: -0.248
local terms energy: -131.677536
where:
bonds (distance) C4'-P energy: -26.598
bonds (distance) P-C4' energy: -30.097
flat angles C4'-P-C4' energy: -26.410
flat angles P-C4'-P energy: -22.645
tors. eta vs tors. theta energy: -25.927
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -460.958420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.958420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.855389 (E_RNA)
where:
Base-Base interactions energy: -309.954
where: short stacking energy: -127.895
Base-Backbone interact. energy: -0.220
local terms energy: -151.681068
where:
bonds (distance) C4'-P energy: -26.852
bonds (distance) P-C4' energy: -27.677
flat angles C4'-P-C4' energy: -33.557
flat angles P-C4'-P energy: -25.247
tors. eta vs tors. theta energy: -38.348
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -433.639459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.639459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.403950 (E_RNA)
where:
Base-Base interactions energy: -291.643
where: short stacking energy: -117.201
Base-Backbone interact. energy: -0.288
local terms energy: -142.472926
where:
bonds (distance) C4'-P energy: -26.124
bonds (distance) P-C4' energy: -30.646
flat angles C4'-P-C4' energy: -33.097
flat angles P-C4'-P energy: -25.791
tors. eta vs tors. theta energy: -26.815
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -549.068968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.068968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.790532 (E_RNA)
where:
Base-Base interactions energy: -378.982
where: short stacking energy: -153.837
Base-Backbone interact. energy: 1.302
local terms energy: -172.109973
where:
bonds (distance) C4'-P energy: -35.232
bonds (distance) P-C4' energy: -29.139
flat angles C4'-P-C4' energy: -36.704
flat angles P-C4'-P energy: -22.854
tors. eta vs tors. theta energy: -48.181
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -551.347991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.347991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.028391 (E_RNA)
where:
Base-Base interactions energy: -369.617
where: short stacking energy: -162.574
Base-Backbone interact. energy: -0.056
local terms energy: -182.355191
where:
bonds (distance) C4'-P energy: -33.681
bonds (distance) P-C4' energy: -37.972
flat angles C4'-P-C4' energy: -36.765
flat angles P-C4'-P energy: -26.229
tors. eta vs tors. theta energy: -47.709
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -540.143436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.143436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.587955 (E_RNA)
where:
Base-Base interactions energy: -369.430
where: short stacking energy: -143.277
Base-Backbone interact. energy: -0.278
local terms energy: -170.880058
where:
bonds (distance) C4'-P energy: -32.958
bonds (distance) P-C4' energy: -31.371
flat angles C4'-P-C4' energy: -35.768
flat angles P-C4'-P energy: -26.139
tors. eta vs tors. theta energy: -44.644
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: 7
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -509.865820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.865820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.674728 (E_RNA)
where:
Base-Base interactions energy: -356.179
where: short stacking energy: -146.997
Base-Backbone interact. energy: -0.363
local terms energy: -154.132723
where:
bonds (distance) C4'-P energy: -24.351
bonds (distance) P-C4' energy: -31.127
flat angles C4'-P-C4' energy: -31.888
flat angles P-C4'-P energy: -23.046
tors. eta vs tors. theta energy: -43.721
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -495.374620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.374620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.077439 (E_RNA)
where:
Base-Base interactions energy: -337.315
where: short stacking energy: -132.070
Base-Backbone interact. energy: -0.159
local terms energy: -158.603554
where:
bonds (distance) C4'-P energy: -25.089
bonds (distance) P-C4' energy: -31.051
flat angles C4'-P-C4' energy: -36.276
flat angles P-C4'-P energy: -18.499
tors. eta vs tors. theta energy: -47.689
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -492.686015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.686015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.340305 (E_RNA)
where:
Base-Base interactions energy: -343.245
where: short stacking energy: -151.681
Base-Backbone interact. energy: -0.037
local terms energy: -150.058787
where:
bonds (distance) C4'-P energy: -29.308
bonds (distance) P-C4' energy: -26.194
flat angles C4'-P-C4' energy: -28.539
flat angles P-C4'-P energy: -19.269
tors. eta vs tors. theta energy: -46.749
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -483.803993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.803993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.652104 (E_RNA)
where:
Base-Base interactions energy: -333.604
where: short stacking energy: -135.615
Base-Backbone interact. energy: 1.204
local terms energy: -152.251808
where:
bonds (distance) C4'-P energy: -29.481
bonds (distance) P-C4' energy: -37.124
flat angles C4'-P-C4' energy: -31.439
flat angles P-C4'-P energy: -17.906
tors. eta vs tors. theta energy: -36.302
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -460.071061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.071061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.543796 (E_RNA)
where:
Base-Base interactions energy: -322.674
where: short stacking energy: -131.526
Base-Backbone interact. energy: -0.316
local terms energy: -137.552918
where:
bonds (distance) C4'-P energy: -25.847
bonds (distance) P-C4' energy: -16.317
flat angles C4'-P-C4' energy: -37.337
flat angles P-C4'-P energy: -23.568
tors. eta vs tors. theta energy: -34.484
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -443.752427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.752427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.112397 (E_RNA)
where:
Base-Base interactions energy: -308.108
where: short stacking energy: -125.032
Base-Backbone interact. energy: -0.365
local terms energy: -136.639404
where:
bonds (distance) C4'-P energy: -28.792
bonds (distance) P-C4' energy: -30.818
flat angles C4'-P-C4' energy: -25.653
flat angles P-C4'-P energy: -16.570
tors. eta vs tors. theta energy: -34.807
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: 1
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -432.552997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.552997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.416597 (E_RNA)
where:
Base-Base interactions energy: -302.081
where: short stacking energy: -125.761
Base-Backbone interact. energy: -0.193
local terms energy: -131.141670
where:
bonds (distance) C4'-P energy: -27.790
bonds (distance) P-C4' energy: -28.010
flat angles C4'-P-C4' energy: -25.199
flat angles P-C4'-P energy: -16.457
tors. eta vs tors. theta energy: -33.685
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -548.709418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.709418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.914994 (E_RNA)
where:
Base-Base interactions energy: -375.623
where: short stacking energy: -144.181
Base-Backbone interact. energy: -1.823
local terms energy: -171.468722
where:
bonds (distance) C4'-P energy: -32.750
bonds (distance) P-C4' energy: -32.784
flat angles C4'-P-C4' energy: -33.892
flat angles P-C4'-P energy: -28.184
tors. eta vs tors. theta energy: -43.858
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -557.230286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.230286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.638831 (E_RNA)
where:
Base-Base interactions energy: -376.664
where: short stacking energy: -155.650
Base-Backbone interact. energy: -0.854
local terms energy: -180.120327
where:
bonds (distance) C4'-P energy: -29.816
bonds (distance) P-C4' energy: -39.394
flat angles C4'-P-C4' energy: -33.933
flat angles P-C4'-P energy: -26.411
tors. eta vs tors. theta energy: -50.566
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -532.623662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.623662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.024383 (E_RNA)
where:
Base-Base interactions energy: -347.510
where: short stacking energy: -146.916
Base-Backbone interact. energy: -0.714
local terms energy: -184.801088
where:
bonds (distance) C4'-P energy: -32.578
bonds (distance) P-C4' energy: -38.560
flat angles C4'-P-C4' energy: -34.840
flat angles P-C4'-P energy: -30.511
tors. eta vs tors. theta energy: -48.312
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: 7
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -525.608778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.608778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.199048 (E_RNA)
where:
Base-Base interactions energy: -353.781
where: short stacking energy: -150.539
Base-Backbone interact. energy: 0.657
local terms energy: -173.074414
where:
bonds (distance) C4'-P energy: -33.119
bonds (distance) P-C4' energy: -36.832
flat angles C4'-P-C4' energy: -31.410
flat angles P-C4'-P energy: -27.052
tors. eta vs tors. theta energy: -44.662
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: 8
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -492.178049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.178049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.301823 (E_RNA)
where:
Base-Base interactions energy: -327.375
where: short stacking energy: -133.695
Base-Backbone interact. energy: -0.348
local terms energy: -164.579044
where:
bonds (distance) C4'-P energy: -34.814
bonds (distance) P-C4' energy: -30.140
flat angles C4'-P-C4' energy: -32.066
flat angles P-C4'-P energy: -28.408
tors. eta vs tors. theta energy: -39.151
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -479.002459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.002459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.328358 (E_RNA)
where:
Base-Base interactions energy: -326.407
where: short stacking energy: -132.223
Base-Backbone interact. energy: 1.876
local terms energy: -154.797213
where:
bonds (distance) C4'-P energy: -22.739
bonds (distance) P-C4' energy: -29.344
flat angles C4'-P-C4' energy: -33.941
flat angles P-C4'-P energy: -25.204
tors. eta vs tors. theta energy: -43.569
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -463.478772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.478772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.473033 (E_RNA)
where:
Base-Base interactions energy: -323.068
where: short stacking energy: -136.277
Base-Backbone interact. energy: 0.590
local terms energy: -141.995395
where:
bonds (distance) C4'-P energy: -23.424
bonds (distance) P-C4' energy: -17.974
flat angles C4'-P-C4' energy: -34.699
flat angles P-C4'-P energy: -23.892
tors. eta vs tors. theta energy: -42.006
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -444.397982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.397982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.188712 (E_RNA)
where:
Base-Base interactions energy: -309.472
where: short stacking energy: -118.362
Base-Backbone interact. energy: -0.103
local terms energy: -135.613404
where:
bonds (distance) C4'-P energy: -30.323
bonds (distance) P-C4' energy: -34.691
flat angles C4'-P-C4' energy: -29.170
flat angles P-C4'-P energy: -12.995
tors. eta vs tors. theta energy: -28.434
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -449.074673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.074673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.618254 (E_RNA)
where:
Base-Base interactions energy: -316.256
where: short stacking energy: -121.478
Base-Backbone interact. energy: 1.580
local terms energy: -134.942906
where:
bonds (distance) C4'-P energy: -23.277
bonds (distance) P-C4' energy: -28.287
flat angles C4'-P-C4' energy: -28.162
flat angles P-C4'-P energy: -17.595
tors. eta vs tors. theta energy: -37.621
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: 375
Temperature: 1.350000
Total energy: -447.756478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.756478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.005605 (E_RNA)
where:
Base-Base interactions energy: -319.689
where: short stacking energy: -131.391
Base-Backbone interact. energy: -0.493
local terms energy: -127.824180
where:
bonds (distance) C4'-P energy: -23.871
bonds (distance) P-C4' energy: -28.898
flat angles C4'-P-C4' energy: -29.202
flat angles P-C4'-P energy: -10.135
tors. eta vs tors. theta energy: -35.718
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: 1, replica: 5
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -565.529234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.529234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.184969 (E_RNA)
where:
Base-Base interactions energy: -392.851
where: short stacking energy: -160.588
Base-Backbone interact. energy: -0.478
local terms energy: -172.855097
where:
bonds (distance) C4'-P energy: -29.509
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -36.932
flat angles P-C4'-P energy: -26.086
tors. eta vs tors. theta energy: -51.322
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: 3
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -536.182902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.182902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.932924 (E_RNA)
where:
Base-Base interactions energy: -368.121
where: short stacking energy: -154.577
Base-Backbone interact. energy: -0.650
local terms energy: -168.162781
where:
bonds (distance) C4'-P energy: -33.476
bonds (distance) P-C4' energy: -29.906
flat angles C4'-P-C4' energy: -32.885
flat angles P-C4'-P energy: -24.514
tors. eta vs tors. theta energy: -47.383
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: 3, replica: 7
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -543.011813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.011813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.625753 (E_RNA)
where:
Base-Base interactions energy: -388.068
where: short stacking energy: -154.993
Base-Backbone interact. energy: -0.390
local terms energy: -155.167482
where:
bonds (distance) C4'-P energy: -20.355
bonds (distance) P-C4' energy: -30.438
flat angles C4'-P-C4' energy: -34.332
flat angles P-C4'-P energy: -21.715
tors. eta vs tors. theta energy: -48.327
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -508.180692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.180692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.541722 (E_RNA)
where:
Base-Base interactions energy: -351.676
where: short stacking energy: -138.598
Base-Backbone interact. energy: 0.243
local terms energy: -157.108759
where:
bonds (distance) C4'-P energy: -29.607
bonds (distance) P-C4' energy: -35.885
flat angles C4'-P-C4' energy: -28.023
flat angles P-C4'-P energy: -22.644
tors. eta vs tors. theta energy: -40.950
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: 8
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -495.360161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.360161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.511568 (E_RNA)
where:
Base-Base interactions energy: -335.090
where: short stacking energy: -135.450
Base-Backbone interact. energy: -0.745
local terms energy: -160.675726
where:
bonds (distance) C4'-P energy: -31.201
bonds (distance) P-C4' energy: -34.492
flat angles C4'-P-C4' energy: -30.912
flat angles P-C4'-P energy: -22.686
tors. eta vs tors. theta energy: -41.385
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -491.803279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.803279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.012189 (E_RNA)
where:
Base-Base interactions energy: -337.786
where: short stacking energy: -143.101
Base-Backbone interact. energy: -0.388
local terms energy: -153.838940
where:
bonds (distance) C4'-P energy: -28.311
bonds (distance) P-C4' energy: -31.106
flat angles C4'-P-C4' energy: -28.185
flat angles P-C4'-P energy: -20.078
tors. eta vs tors. theta energy: -46.159
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -473.344275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.344275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.495414 (E_RNA)
where:
Base-Base interactions energy: -342.437
where: short stacking energy: -138.958
Base-Backbone interact. energy: -0.613
local terms energy: -130.445088
where:
bonds (distance) C4'-P energy: -22.258
bonds (distance) P-C4' energy: -26.488
flat angles C4'-P-C4' energy: -32.490
flat angles P-C4'-P energy: -6.841
tors. eta vs tors. theta energy: -42.368
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -439.056311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.056311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.663015 (E_RNA)
where:
Base-Base interactions energy: -307.528
where: short stacking energy: -126.281
Base-Backbone interact. energy: -0.528
local terms energy: -132.607246
where:
bonds (distance) C4'-P energy: -26.390
bonds (distance) P-C4' energy: -28.505
flat angles C4'-P-C4' energy: -31.599
flat angles P-C4'-P energy: -13.476
tors. eta vs tors. theta energy: -32.638
Dist. restrs. and SS energy: 1.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -459.773344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.773344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.838669 (E_RNA)
where:
Base-Base interactions energy: -323.958
where: short stacking energy: -125.789
Base-Backbone interact. energy: -0.032
local terms energy: -136.848678
where:
bonds (distance) C4'-P energy: -28.722
bonds (distance) P-C4' energy: -28.376
flat angles C4'-P-C4' energy: -26.762
flat angles P-C4'-P energy: -18.251
tors. eta vs tors. theta energy: -34.737
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: 10, replica: 1
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -435.658916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.658916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.029475 (E_RNA)
where:
Base-Base interactions energy: -304.149
where: short stacking energy: -125.288
Base-Backbone interact. energy: 0.351
local terms energy: -132.231389
where:
bonds (distance) C4'-P energy: -23.675
bonds (distance) P-C4' energy: -23.507
flat angles C4'-P-C4' energy: -34.790
flat angles P-C4'-P energy: -17.772
tors. eta vs tors. theta energy: -32.488
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -558.823411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.823411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.946180 (E_RNA)
where:
Base-Base interactions energy: -390.770
where: short stacking energy: -160.011
Base-Backbone interact. energy: -0.802
local terms energy: -167.373439
where:
bonds (distance) C4'-P energy: -29.668
bonds (distance) P-C4' energy: -28.977
flat angles C4'-P-C4' energy: -34.260
flat angles P-C4'-P energy: -23.565
tors. eta vs tors. theta energy: -50.904
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -534.004705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.004705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.488873 (E_RNA)
where:
Base-Base interactions energy: -375.050
where: short stacking energy: -153.598
Base-Backbone interact. energy: -0.895
local terms energy: -158.543820
where:
bonds (distance) C4'-P energy: -31.726
bonds (distance) P-C4' energy: -34.639
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -17.546
tors. eta vs tors. theta energy: -44.352
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: 7
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -547.006732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.006732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.427772 (E_RNA)
where:
Base-Base interactions energy: -366.752
where: short stacking energy: -140.986
Base-Backbone interact. energy: -0.871
local terms energy: -180.804500
where:
bonds (distance) C4'-P energy: -39.118
bonds (distance) P-C4' energy: -31.987
flat angles C4'-P-C4' energy: -36.236
flat angles P-C4'-P energy: -27.937
tors. eta vs tors. theta energy: -45.527
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: 8
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -500.398940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.398940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.323600 (E_RNA)
where:
Base-Base interactions energy: -341.048
where: short stacking energy: -139.864
Base-Backbone interact. energy: -0.346
local terms energy: -159.930172
where:
bonds (distance) C4'-P energy: -37.572
bonds (distance) P-C4' energy: -24.057
flat angles C4'-P-C4' energy: -38.946
flat angles P-C4'-P energy: -23.415
tors. eta vs tors. theta energy: -35.940
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: 5, replica: 6
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -493.946173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.946173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.248561 (E_RNA)
where:
Base-Base interactions energy: -348.175
where: short stacking energy: -137.836
Base-Backbone interact. energy: -0.789
local terms energy: -145.284653
where:
bonds (distance) C4'-P energy: -19.615
bonds (distance) P-C4' energy: -27.418
flat angles C4'-P-C4' energy: -37.059
flat angles P-C4'-P energy: -20.221
tors. eta vs tors. theta energy: -40.973
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: 2
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -493.015507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.015507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.591980 (E_RNA)
where:
Base-Base interactions energy: -341.101
where: short stacking energy: -133.419
Base-Backbone interact. energy: 0.234
local terms energy: -152.724906
where:
bonds (distance) C4'-P energy: -28.628
bonds (distance) P-C4' energy: -28.348
flat angles C4'-P-C4' energy: -38.288
flat angles P-C4'-P energy: -19.667
tors. eta vs tors. theta energy: -37.794
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -467.089686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.089686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.666667 (E_RNA)
where:
Base-Base interactions energy: -335.681
where: short stacking energy: -133.127
Base-Backbone interact. energy: -0.682
local terms energy: -131.303961
where:
bonds (distance) C4'-P energy: -23.087
bonds (distance) P-C4' energy: -16.878
flat angles C4'-P-C4' energy: -32.517
flat angles P-C4'-P energy: -21.093
tors. eta vs tors. theta energy: -37.729
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -480.558976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.558976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.816703 (E_RNA)
where:
Base-Base interactions energy: -331.429
where: short stacking energy: -123.565
Base-Backbone interact. energy: 0.257
local terms energy: -149.645291
where:
bonds (distance) C4'-P energy: -20.106
bonds (distance) P-C4' energy: -31.918
flat angles C4'-P-C4' energy: -38.399
flat angles P-C4'-P energy: -19.690
tors. eta vs tors. theta energy: -39.534
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: 377
Temperature: 1.300000
Total energy: -434.627018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.627018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.343562 (E_RNA)
where:
Base-Base interactions energy: -315.930
where: short stacking energy: -123.939
Base-Backbone interact. energy: -0.607
local terms energy: -118.807246
where:
bonds (distance) C4'-P energy: -23.550
bonds (distance) P-C4' energy: -16.000
flat angles C4'-P-C4' energy: -33.394
flat angles P-C4'-P energy: -13.978
tors. eta vs tors. theta energy: -31.885
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: 1
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -451.010750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.010750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.821173 (E_RNA)
where:
Base-Base interactions energy: -295.218
where: short stacking energy: -132.529
Base-Backbone interact. energy: -0.145
local terms energy: -156.458222
where:
bonds (distance) C4'-P energy: -27.508
bonds (distance) P-C4' energy: -30.262
flat angles C4'-P-C4' energy: -33.938
flat angles P-C4'-P energy: -26.651
tors. eta vs tors. theta energy: -38.099
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -562.263306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.263306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.183296 (E_RNA)
where:
Base-Base interactions energy: -381.934
where: short stacking energy: -155.545
Base-Backbone interact. energy: 0.233
local terms energy: -181.482756
where:
bonds (distance) C4'-P energy: -34.734
bonds (distance) P-C4' energy: -35.001
flat angles C4'-P-C4' energy: -37.460
flat angles P-C4'-P energy: -26.890
tors. eta vs tors. theta energy: -47.397
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: 2, replica: 3
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -556.753231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.753231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.618790 (E_RNA)
where:
Base-Base interactions energy: -375.140
where: short stacking energy: -159.463
Base-Backbone interact. energy: -0.456
local terms energy: -182.022128
where:
bonds (distance) C4'-P energy: -29.871
bonds (distance) P-C4' energy: -36.388
flat angles C4'-P-C4' energy: -38.388
flat angles P-C4'-P energy: -24.355
tors. eta vs tors. theta energy: -53.021
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -511.516418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.516418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.386013 (E_RNA)
where:
Base-Base interactions energy: -340.379
where: short stacking energy: -139.533
Base-Backbone interact. energy: -0.477
local terms energy: -171.529248
where:
bonds (distance) C4'-P energy: -31.161
bonds (distance) P-C4' energy: -37.181
flat angles C4'-P-C4' energy: -37.061
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -43.687
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: 4, replica: 7
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -536.311752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.311752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.742048 (E_RNA)
where:
Base-Base interactions energy: -378.667
where: short stacking energy: -149.145
Base-Backbone interact. energy: 0.012
local terms energy: -158.086998
where:
bonds (distance) C4'-P energy: -30.333
bonds (distance) P-C4' energy: -24.990
flat angles C4'-P-C4' energy: -35.583
flat angles P-C4'-P energy: -24.092
tors. eta vs tors. theta energy: -43.089
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -496.028009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.028009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.599061 (E_RNA)
where:
Base-Base interactions energy: -334.665
where: short stacking energy: -134.010
Base-Backbone interact. energy: -0.303
local terms energy: -161.631165
where:
bonds (distance) C4'-P energy: -30.916
bonds (distance) P-C4' energy: -31.304
flat angles C4'-P-C4' energy: -33.582
flat angles P-C4'-P energy: -19.046
tors. eta vs tors. theta energy: -46.784
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: 6
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -493.149099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.149099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.462440 (E_RNA)
where:
Base-Base interactions energy: -333.370
where: short stacking energy: -131.549
Base-Backbone interact. energy: -0.743
local terms energy: -160.350244
where:
bonds (distance) C4'-P energy: -33.295
bonds (distance) P-C4' energy: -27.407
flat angles C4'-P-C4' energy: -33.681
flat angles P-C4'-P energy: -26.483
tors. eta vs tors. theta energy: -39.484
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: 7, replica: 10
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -476.321022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.321022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.393516 (E_RNA)
where:
Base-Base interactions energy: -322.682
where: short stacking energy: -121.311
Base-Backbone interact. energy: -1.229
local terms energy: -152.482461
where:
bonds (distance) C4'-P energy: -24.436
bonds (distance) P-C4' energy: -30.517
flat angles C4'-P-C4' energy: -33.748
flat angles P-C4'-P energy: -17.558
tors. eta vs tors. theta energy: -46.224
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: 8, replica: 4
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -461.667289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.667289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.313564 (E_RNA)
where:
Base-Base interactions energy: -316.387
where: short stacking energy: -126.831
Base-Backbone interact. energy: 0.009
local terms energy: -145.935243
where:
bonds (distance) C4'-P energy: -18.467
bonds (distance) P-C4' energy: -32.902
flat angles C4'-P-C4' energy: -31.198
flat angles P-C4'-P energy: -26.505
tors. eta vs tors. theta energy: -36.863
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -445.987258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.987258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.507310 (E_RNA)
where:
Base-Base interactions energy: -309.963
where: short stacking energy: -123.939
Base-Backbone interact. energy: -0.320
local terms energy: -136.224287
where:
bonds (distance) C4'-P energy: -18.963
bonds (distance) P-C4' energy: -28.716
flat angles C4'-P-C4' energy: -29.282
flat angles P-C4'-P energy: -19.795
tors. eta vs tors. theta energy: -39.468
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: 9
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -443.801611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.801611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.365590 (E_RNA)
where:
Base-Base interactions energy: -321.572
where: short stacking energy: -112.296
Base-Backbone interact. energy: 1.079
local terms energy: -123.872719
where:
bonds (distance) C4'-P energy: -23.777
bonds (distance) P-C4' energy: -25.584
flat angles C4'-P-C4' energy: -31.462
flat angles P-C4'-P energy: -15.523
tors. eta vs tors. theta energy: -27.527
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: 5
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -562.603475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.603475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.840183 (E_RNA)
where:
Base-Base interactions energy: -392.964
where: short stacking energy: -153.257
Base-Backbone interact. energy: 1.081
local terms energy: -170.956976
where:
bonds (distance) C4'-P energy: -30.436
bonds (distance) P-C4' energy: -30.549
flat angles C4'-P-C4' energy: -38.299
flat angles P-C4'-P energy: -26.529
tors. eta vs tors. theta energy: -45.144
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -534.328942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.328942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.691828 (E_RNA)
where:
Base-Base interactions energy: -362.690
where: short stacking energy: -148.026
Base-Backbone interact. energy: -0.243
local terms energy: -171.758265
where:
bonds (distance) C4'-P energy: -31.416
bonds (distance) P-C4' energy: -30.515
flat angles C4'-P-C4' energy: -39.224
flat angles P-C4'-P energy: -25.848
tors. eta vs tors. theta energy: -44.756
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -511.321054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.321054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.055680 (E_RNA)
where:
Base-Base interactions energy: -353.157
where: short stacking energy: -147.635
Base-Backbone interact. energy: -0.030
local terms energy: -158.868546
where:
bonds (distance) C4'-P energy: -31.375
bonds (distance) P-C4' energy: -31.612
flat angles C4'-P-C4' energy: -30.649
flat angles P-C4'-P energy: -24.156
tors. eta vs tors. theta energy: -41.078
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -520.102536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.102536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.690410 (E_RNA)
where:
Base-Base interactions energy: -350.233
where: short stacking energy: -135.854
Base-Backbone interact. energy: 0.849
local terms energy: -171.305912
where:
bonds (distance) C4'-P energy: -34.924
bonds (distance) P-C4' energy: -31.583
flat angles C4'-P-C4' energy: -34.086
flat angles P-C4'-P energy: -27.781
tors. eta vs tors. theta energy: -42.933
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -508.955822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.955822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.315496 (E_RNA)
where:
Base-Base interactions energy: -346.169
where: short stacking energy: -142.985
Base-Backbone interact. energy: -1.061
local terms energy: -162.084875
where:
bonds (distance) C4'-P energy: -29.984
bonds (distance) P-C4' energy: -33.109
flat angles C4'-P-C4' energy: -34.632
flat angles P-C4'-P energy: -27.689
tors. eta vs tors. theta energy: -36.670
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -494.370641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.370641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.862911 (E_RNA)
where:
Base-Base interactions energy: -350.185
where: short stacking energy: -142.684
Base-Backbone interact. energy: -0.018
local terms energy: -144.660486
where:
bonds (distance) C4'-P energy: -18.889
bonds (distance) P-C4' energy: -24.252
flat angles C4'-P-C4' energy: -31.446
flat angles P-C4'-P energy: -25.773
tors. eta vs tors. theta energy: -44.300
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: 379
Temperature: 1.200000
Total energy: -469.981836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.981836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.752404 (E_RNA)
where:
Base-Base interactions energy: -334.303
where: short stacking energy: -143.622
Base-Backbone interact. energy: -0.205
local terms energy: -136.243981
where:
bonds (distance) C4'-P energy: -27.417
bonds (distance) P-C4' energy: -25.249
flat angles C4'-P-C4' energy: -26.003
flat angles P-C4'-P energy: -14.727
tors. eta vs tors. theta energy: -42.847
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: 1
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -472.568867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.568867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.152542 (E_RNA)
where:
Base-Base interactions energy: -327.517
where: short stacking energy: -134.809
Base-Backbone interact. energy: -0.665
local terms energy: -144.970804
where:
bonds (distance) C4'-P energy: -24.846
bonds (distance) P-C4' energy: -26.782
flat angles C4'-P-C4' energy: -34.689
flat angles P-C4'-P energy: -14.746
tors. eta vs tors. theta energy: -43.908
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -437.675973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.675973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.078419 (E_RNA)
where:
Base-Base interactions energy: -311.794
where: short stacking energy: -129.720
Base-Backbone interact. energy: -1.158
local terms energy: -125.126318
where:
bonds (distance) C4'-P energy: -22.974
bonds (distance) P-C4' energy: -20.878
flat angles C4'-P-C4' energy: -27.315
flat angles P-C4'-P energy: -19.709
tors. eta vs tors. theta energy: -34.250
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -419.048616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.048616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.297506 (E_RNA)
where:
Base-Base interactions energy: -282.194
where: short stacking energy: -110.459
Base-Backbone interact. energy: -0.123
local terms energy: -137.979960
where:
bonds (distance) C4'-P energy: -29.511
bonds (distance) P-C4' energy: -28.267
flat angles C4'-P-C4' energy: -25.970
flat angles P-C4'-P energy: -19.199
tors. eta vs tors. theta energy: -35.033
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: 1, replica: 5
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -553.663812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.663812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.203794 (E_RNA)
where:
Base-Base interactions energy: -384.068
where: short stacking energy: -152.707
Base-Backbone interact. energy: -0.454
local terms energy: -169.681922
where:
bonds (distance) C4'-P energy: -26.325
bonds (distance) P-C4' energy: -35.277
flat angles C4'-P-C4' energy: -39.645
flat angles P-C4'-P energy: -24.448
tors. eta vs tors. theta energy: -43.987
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -541.916395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.916395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.393902 (E_RNA)
where:
Base-Base interactions energy: -378.550
where: short stacking energy: -157.092
Base-Backbone interact. energy: -0.520
local terms energy: -163.324242
where:
bonds (distance) C4'-P energy: -27.361
bonds (distance) P-C4' energy: -33.436
flat angles C4'-P-C4' energy: -28.868
flat angles P-C4'-P energy: -29.161
tors. eta vs tors. theta energy: -44.499
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: 380
Temperature: 1.000000
Total energy: -528.072570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.072570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.898729 (E_RNA)
where:
Base-Base interactions energy: -356.358
where: short stacking energy: -144.878
Base-Backbone interact. energy: 2.656
local terms energy: -175.197569
where:
bonds (distance) C4'-P energy: -36.636
bonds (distance) P-C4' energy: -31.177
flat angles C4'-P-C4' energy: -34.538
flat angles P-C4'-P energy: -28.686
tors. eta vs tors. theta energy: -44.161
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -524.132354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.132354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.083136 (E_RNA)
where:
Base-Base interactions energy: -374.786
where: short stacking energy: -154.594
Base-Backbone interact. energy: -0.156
local terms energy: -150.140663
where:
bonds (distance) C4'-P energy: -23.231
bonds (distance) P-C4' energy: -25.170
flat angles C4'-P-C4' energy: -36.283
flat angles P-C4'-P energy: -20.625
tors. eta vs tors. theta energy: -44.832
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: 5, replica: 2
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -497.602623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.602623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.744654 (E_RNA)
where:
Base-Base interactions energy: -336.333
where: short stacking energy: -143.727
Base-Backbone interact. energy: -0.264
local terms energy: -162.146957
where:
bonds (distance) C4'-P energy: -27.531
bonds (distance) P-C4' energy: -25.521
flat angles C4'-P-C4' energy: -34.839
flat angles P-C4'-P energy: -24.324
tors. eta vs tors. theta energy: -49.932
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: 6, replica: 6
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -478.744451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.744451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.849417 (E_RNA)
where:
Base-Base interactions energy: -326.912
where: short stacking energy: -126.542
Base-Backbone interact. energy: -1.277
local terms energy: -151.659829
where:
bonds (distance) C4'-P energy: -26.482
bonds (distance) P-C4' energy: -33.475
flat angles C4'-P-C4' energy: -36.041
flat angles P-C4'-P energy: -25.586
tors. eta vs tors. theta energy: -30.076
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: 380
Temperature: 1.200000
Total energy: -481.540233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.540233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.236116 (E_RNA)
where:
Base-Base interactions energy: -320.506
where: short stacking energy: -132.066
Base-Backbone interact. energy: -0.172
local terms energy: -161.558293
where:
bonds (distance) C4'-P energy: -27.752
bonds (distance) P-C4' energy: -29.265
flat angles C4'-P-C4' energy: -37.608
flat angles P-C4'-P energy: -19.958
tors. eta vs tors. theta energy: -46.976
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -475.616829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.616829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.492451 (E_RNA)
where:
Base-Base interactions energy: -321.652
where: short stacking energy: -132.318
Base-Backbone interact. energy: -0.652
local terms energy: -154.187920
where:
bonds (distance) C4'-P energy: -30.640
bonds (distance) P-C4' energy: -33.123
flat angles C4'-P-C4' energy: -32.219
flat angles P-C4'-P energy: -16.161
tors. eta vs tors. theta energy: -42.044
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: 9, replica: 9
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -447.801548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.801548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.595789 (E_RNA)
where:
Base-Base interactions energy: -311.448
where: short stacking energy: -127.030
Base-Backbone interact. energy: -0.180
local terms energy: -136.967666
where:
bonds (distance) C4'-P energy: -33.409
bonds (distance) P-C4' energy: -20.726
flat angles C4'-P-C4' energy: -35.332
flat angles P-C4'-P energy: -16.440
tors. eta vs tors. theta energy: -31.061
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -427.846807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.846807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.397453 (E_RNA)
where:
Base-Base interactions energy: -304.720
where: short stacking energy: -109.780
Base-Backbone interact. energy: -0.197
local terms energy: -123.480688
where:
bonds (distance) C4'-P energy: -13.094
bonds (distance) P-C4' energy: -26.998
flat angles C4'-P-C4' energy: -29.886
flat angles P-C4'-P energy: -17.578
tors. eta vs tors. theta energy: -35.925
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: 5
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -537.420940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.420940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.994539 (E_RNA)
where:
Base-Base interactions energy: -365.660
where: short stacking energy: -150.633
Base-Backbone interact. energy: -0.535
local terms energy: -171.799924
where:
bonds (distance) C4'-P energy: -34.097
bonds (distance) P-C4' energy: -37.164
flat angles C4'-P-C4' energy: -35.821
flat angles P-C4'-P energy: -21.886
tors. eta vs tors. theta energy: -42.831
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -533.703956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.703956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.788257 (E_RNA)
where:
Base-Base interactions energy: -363.158
where: short stacking energy: -145.534
Base-Backbone interact. energy: -0.553
local terms energy: -171.077251
where:
bonds (distance) C4'-P energy: -34.174
bonds (distance) P-C4' energy: -37.108
flat angles C4'-P-C4' energy: -34.538
flat angles P-C4'-P energy: -22.765
tors. eta vs tors. theta energy: -42.492
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: 3
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -523.257111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.257111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.519740 (E_RNA)
where:
Base-Base interactions energy: -370.285
where: short stacking energy: -155.646
Base-Backbone interact. energy: -0.261
local terms energy: -152.973460
where:
bonds (distance) C4'-P energy: -22.332
bonds (distance) P-C4' energy: -32.603
flat angles C4'-P-C4' energy: -35.360
flat angles P-C4'-P energy: -21.888
tors. eta vs tors. theta energy: -40.790
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: 2
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -515.745487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.745487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.272018 (E_RNA)
where:
Base-Base interactions energy: -345.239
where: short stacking energy: -148.136
Base-Backbone interact. energy: -1.101
local terms energy: -169.932193
where:
bonds (distance) C4'-P energy: -34.437
bonds (distance) P-C4' energy: -35.326
flat angles C4'-P-C4' energy: -33.213
flat angles P-C4'-P energy: -18.334
tors. eta vs tors. theta energy: -48.622
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -506.003723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.003723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.152980 (E_RNA)
where:
Base-Base interactions energy: -350.492
where: short stacking energy: -141.585
Base-Backbone interact. energy: -0.480
local terms energy: -155.181624
where:
bonds (distance) C4'-P energy: -28.864
bonds (distance) P-C4' energy: -24.673
flat angles C4'-P-C4' energy: -32.963
flat angles P-C4'-P energy: -23.163
tors. eta vs tors. theta energy: -45.519
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -484.248887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.248887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.134980 (E_RNA)
where:
Base-Base interactions energy: -342.931
where: short stacking energy: -147.750
Base-Backbone interact. energy: -0.216
local terms energy: -141.988844
where:
bonds (distance) C4'-P energy: -23.991
bonds (distance) P-C4' energy: -23.865
flat angles C4'-P-C4' energy: -33.140
flat angles P-C4'-P energy: -14.257
tors. eta vs tors. theta energy: -46.736
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: 6
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -467.503242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.503242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.822728 (E_RNA)
where:
Base-Base interactions energy: -329.452
where: short stacking energy: -135.033
Base-Backbone interact. energy: -0.859
local terms energy: -137.511748
where:
bonds (distance) C4'-P energy: -26.385
bonds (distance) P-C4' energy: -24.510
flat angles C4'-P-C4' energy: -34.259
flat angles P-C4'-P energy: -13.747
tors. eta vs tors. theta energy: -38.610
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: 381
Temperature: 1.250000
Total energy: -464.267497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.267497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.097080 (E_RNA)
where:
Base-Base interactions energy: -308.010
where: short stacking energy: -117.325
Base-Backbone interact. energy: -0.609
local terms energy: -156.477919
where:
bonds (distance) C4'-P energy: -37.045
bonds (distance) P-C4' energy: -30.993
flat angles C4'-P-C4' energy: -29.891
flat angles P-C4'-P energy: -23.799
tors. eta vs tors. theta energy: -34.751
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -455.476658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.476658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.699207 (E_RNA)
where:
Base-Base interactions energy: -306.496
where: short stacking energy: -122.745
Base-Backbone interact. energy: -0.276
local terms energy: -148.927614
where:
bonds (distance) C4'-P energy: -32.628
bonds (distance) P-C4' energy: -27.855
flat angles C4'-P-C4' energy: -30.546
flat angles P-C4'-P energy: -18.184
tors. eta vs tors. theta energy: -39.714
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: 4
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -438.263656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.263656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.192998 (E_RNA)
where:
Base-Base interactions energy: -307.477
where: short stacking energy: -110.862
Base-Backbone interact. energy: 1.363
local terms energy: -133.078887
where:
bonds (distance) C4'-P energy: -32.400
bonds (distance) P-C4' energy: -27.344
flat angles C4'-P-C4' energy: -29.020
flat angles P-C4'-P energy: -18.460
tors. eta vs tors. theta energy: -25.855
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: 1, replica: 5
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -540.679462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.679462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.200049 (E_RNA)
where:
Base-Base interactions energy: -361.357
where: short stacking energy: -140.043
Base-Backbone interact. energy: -1.183
local terms energy: -178.660013
where:
bonds (distance) C4'-P energy: -33.616
bonds (distance) P-C4' energy: -35.059
flat angles C4'-P-C4' energy: -36.406
flat angles P-C4'-P energy: -28.842
tors. eta vs tors. theta energy: -44.737
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: 8
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -552.507646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.507646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.979679 (E_RNA)
where:
Base-Base interactions energy: -379.173
where: short stacking energy: -161.392
Base-Backbone interact. energy: -0.723
local terms energy: -173.082808
where:
bonds (distance) C4'-P energy: -30.125
bonds (distance) P-C4' energy: -29.601
flat angles C4'-P-C4' energy: -34.431
flat angles P-C4'-P energy: -26.306
tors. eta vs tors. theta energy: -52.620
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -528.472531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.472531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.835457 (E_RNA)
where:
Base-Base interactions energy: -375.348
where: short stacking energy: -154.507
Base-Backbone interact. energy: -2.291
local terms energy: -151.196750
where:
bonds (distance) C4'-P energy: -29.723
bonds (distance) P-C4' energy: -23.176
flat angles C4'-P-C4' energy: -31.963
flat angles P-C4'-P energy: -20.159
tors. eta vs tors. theta energy: -46.176
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -515.922724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.922724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.669381 (E_RNA)
where:
Base-Base interactions energy: -353.698
where: short stacking energy: -149.403
Base-Backbone interact. energy: 0.634
local terms energy: -163.605410
where:
bonds (distance) C4'-P energy: -32.837
bonds (distance) P-C4' energy: -29.124
flat angles C4'-P-C4' energy: -36.503
flat angles P-C4'-P energy: -23.597
tors. eta vs tors. theta energy: -41.544
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: 5, replica: 7
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -516.005853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.005853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.380097 (E_RNA)
where:
Base-Base interactions energy: -339.547
where: short stacking energy: -138.708
Base-Backbone interact. energy: -0.738
local terms energy: -176.095174
where:
bonds (distance) C4'-P energy: -34.137
bonds (distance) P-C4' energy: -35.302
flat angles C4'-P-C4' energy: -34.758
flat angles P-C4'-P energy: -23.708
tors. eta vs tors. theta energy: -48.190
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -476.565410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.565410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.007038 (E_RNA)
where:
Base-Base interactions energy: -328.023
where: short stacking energy: -139.995
Base-Backbone interact. energy: -0.097
local terms energy: -148.887386
where:
bonds (distance) C4'-P energy: -31.339
bonds (distance) P-C4' energy: -25.714
flat angles C4'-P-C4' energy: -34.519
flat angles P-C4'-P energy: -20.761
tors. eta vs tors. theta energy: -36.555
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -471.360590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.360590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.961819 (E_RNA)
where:
Base-Base interactions energy: -327.785
where: short stacking energy: -139.995
Base-Backbone interact. energy: 0.328
local terms energy: -144.504970
where:
bonds (distance) C4'-P energy: -30.604
bonds (distance) P-C4' energy: -27.584
flat angles C4'-P-C4' energy: -31.201
flat angles P-C4'-P energy: -16.788
tors. eta vs tors. theta energy: -38.328
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -466.935554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.935554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.632835 (E_RNA)
where:
Base-Base interactions energy: -318.064
where: short stacking energy: -130.225
Base-Backbone interact. energy: -0.305
local terms energy: -149.262961
where:
bonds (distance) C4'-P energy: -27.988
bonds (distance) P-C4' energy: -32.720
flat angles C4'-P-C4' energy: -28.055
flat angles P-C4'-P energy: -21.692
tors. eta vs tors. theta energy: -38.807
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -450.146296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.146296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.876786 (E_RNA)
where:
Base-Base interactions energy: -320.751
where: short stacking energy: -126.824
Base-Backbone interact. energy: 0.157
local terms energy: -130.282479
where:
bonds (distance) C4'-P energy: -21.825
bonds (distance) P-C4' energy: -23.508
flat angles C4'-P-C4' energy: -32.153
flat angles P-C4'-P energy: -18.192
tors. eta vs tors. theta energy: -34.605
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -421.246933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.246933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.125387 (E_RNA)
where:
Base-Base interactions energy: -304.698
where: short stacking energy: -123.443
Base-Backbone interact. energy: -0.591
local terms energy: -116.836419
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -21.426
flat angles C4'-P-C4' energy: -23.037
flat angles P-C4'-P energy: -12.234
tors. eta vs tors. theta energy: -31.798
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -547.999210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.999210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.493501 (E_RNA)
where:
Base-Base interactions energy: -372.055
where: short stacking energy: -154.779
Base-Backbone interact. energy: -0.824
local terms energy: -175.614111
where:
bonds (distance) C4'-P energy: -35.613
bonds (distance) P-C4' energy: -33.642
flat angles C4'-P-C4' energy: -34.094
flat angles P-C4'-P energy: -28.162
tors. eta vs tors. theta energy: -44.103
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: 8
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -539.861092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.861092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.624887 (E_RNA)
where:
Base-Base interactions energy: -381.782
where: short stacking energy: -155.304
Base-Backbone interact. energy: -0.240
local terms energy: -158.602756
where:
bonds (distance) C4'-P energy: -32.480
bonds (distance) P-C4' energy: -25.013
flat angles C4'-P-C4' energy: -34.698
flat angles P-C4'-P energy: -17.527
tors. eta vs tors. theta energy: -48.885
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -532.759933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.759933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.330454 (E_RNA)
where:
Base-Base interactions energy: -367.749
where: short stacking energy: -155.070
Base-Backbone interact. energy: 1.516
local terms energy: -167.097341
where:
bonds (distance) C4'-P energy: -29.016
bonds (distance) P-C4' energy: -32.277
flat angles C4'-P-C4' energy: -38.148
flat angles P-C4'-P energy: -18.046
tors. eta vs tors. theta energy: -49.610
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -504.110654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.110654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.851214 (E_RNA)
where:
Base-Base interactions energy: -353.406
where: short stacking energy: -142.584
Base-Backbone interact. energy: 0.044
local terms energy: -151.489239
where:
bonds (distance) C4'-P energy: -24.957
bonds (distance) P-C4' energy: -32.577
flat angles C4'-P-C4' energy: -32.185
flat angles P-C4'-P energy: -17.389
tors. eta vs tors. theta energy: -44.382
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -509.344775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.344775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.195654 (E_RNA)
where:
Base-Base interactions energy: -351.681
where: short stacking energy: -150.979
Base-Backbone interact. energy: -0.664
local terms energy: -157.850739
where:
bonds (distance) C4'-P energy: -28.735
bonds (distance) P-C4' energy: -29.142
flat angles C4'-P-C4' energy: -34.672
flat angles P-C4'-P energy: -21.877
tors. eta vs tors. theta energy: -43.425
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: 6, replica: 10
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -484.047002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.047002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.769086 (E_RNA)
where:
Base-Base interactions energy: -336.195
where: short stacking energy: -131.426
Base-Backbone interact. energy: -0.454
local terms energy: -148.120163
where:
bonds (distance) C4'-P energy: -21.124
bonds (distance) P-C4' energy: -32.031
flat angles C4'-P-C4' energy: -33.132
flat angles P-C4'-P energy: -20.043
tors. eta vs tors. theta energy: -41.790
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -479.670822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.670822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.128191 (E_RNA)
where:
Base-Base interactions energy: -324.898
where: short stacking energy: -129.786
Base-Backbone interact. energy: 0.502
local terms energy: -155.731857
where:
bonds (distance) C4'-P energy: -27.188
bonds (distance) P-C4' energy: -31.951
flat angles C4'-P-C4' energy: -32.814
flat angles P-C4'-P energy: -22.329
tors. eta vs tors. theta energy: -41.450
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: 4
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -481.576204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.576204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.096267 (E_RNA)
where:
Base-Base interactions energy: -336.610
where: short stacking energy: -141.023
Base-Backbone interact. energy: -0.470
local terms energy: -145.015722
where:
bonds (distance) C4'-P energy: -30.562
bonds (distance) P-C4' energy: -28.409
flat angles C4'-P-C4' energy: -32.956
flat angles P-C4'-P energy: -11.226
tors. eta vs tors. theta energy: -41.863
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -460.833485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.833485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.655826 (E_RNA)
where:
Base-Base interactions energy: -303.734
where: short stacking energy: -122.526
Base-Backbone interact. energy: -0.237
local terms energy: -157.684579
where:
bonds (distance) C4'-P energy: -25.824
bonds (distance) P-C4' energy: -38.612
flat angles C4'-P-C4' energy: -31.776
flat angles P-C4'-P energy: -19.258
tors. eta vs tors. theta energy: -42.214
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: 9
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -443.715715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.715715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.121631 (E_RNA)
where:
Base-Base interactions energy: -310.569
where: short stacking energy: -123.397
Base-Backbone interact. energy: -0.141
local terms energy: -133.412051
where:
bonds (distance) C4'-P energy: -28.339
bonds (distance) P-C4' energy: -20.451
flat angles C4'-P-C4' energy: -32.438
flat angles P-C4'-P energy: -16.708
tors. eta vs tors. theta energy: -35.477
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: 8
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -546.182586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.182586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.715579 (E_RNA)
where:
Base-Base interactions energy: -374.153
where: short stacking energy: -146.877
Base-Backbone interact. energy: -0.603
local terms energy: -171.959695
where:
bonds (distance) C4'-P energy: -34.499
bonds (distance) P-C4' energy: -35.022
flat angles C4'-P-C4' energy: -32.434
flat angles P-C4'-P energy: -25.728
tors. eta vs tors. theta energy: -44.277
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -535.893573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.893573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.719606 (E_RNA)
where:
Base-Base interactions energy: -373.062
where: short stacking energy: -164.615
Base-Backbone interact. energy: -0.486
local terms energy: -163.171489
where:
bonds (distance) C4'-P energy: -29.433
bonds (distance) P-C4' energy: -27.656
flat angles C4'-P-C4' energy: -35.529
flat angles P-C4'-P energy: -20.321
tors. eta vs tors. theta energy: -50.233
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -541.402338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.402338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.675628 (E_RNA)
where:
Base-Base interactions energy: -374.336
where: short stacking energy: -156.189
Base-Backbone interact. energy: -1.178
local terms energy: -166.161360
where:
bonds (distance) C4'-P energy: -32.367
bonds (distance) P-C4' energy: -35.880
flat angles C4'-P-C4' energy: -29.375
flat angles P-C4'-P energy: -23.456
tors. eta vs tors. theta energy: -45.083
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: 384
Temperature: 1.050000
Total energy: -505.973302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.973302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.999477 (E_RNA)
where:
Base-Base interactions energy: -352.748
where: short stacking energy: -152.531
Base-Backbone interact. energy: -0.448
local terms energy: -153.803213
where:
bonds (distance) C4'-P energy: -29.010
bonds (distance) P-C4' energy: -27.074
flat angles C4'-P-C4' energy: -31.622
flat angles P-C4'-P energy: -22.053
tors. eta vs tors. theta energy: -44.044
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: 5, replica: 10
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -491.700316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.700316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.542839 (E_RNA)
where:
Base-Base interactions energy: -329.383
where: short stacking energy: -142.926
Base-Backbone interact. energy: -0.026
local terms energy: -163.133590
where:
bonds (distance) C4'-P energy: -26.936
bonds (distance) P-C4' energy: -31.538
flat angles C4'-P-C4' energy: -33.227
flat angles P-C4'-P energy: -27.723
tors. eta vs tors. theta energy: -43.711
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -499.449243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.449243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.295959 (E_RNA)
where:
Base-Base interactions energy: -350.033
where: short stacking energy: -132.178
Base-Backbone interact. energy: -0.221
local terms energy: -150.042152
where:
bonds (distance) C4'-P energy: -31.798
bonds (distance) P-C4' energy: -32.715
flat angles C4'-P-C4' energy: -32.546
flat angles P-C4'-P energy: -19.251
tors. eta vs tors. theta energy: -33.732
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -489.353190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.353190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.946223 (E_RNA)
where:
Base-Base interactions energy: -338.633
where: short stacking energy: -137.640
Base-Backbone interact. energy: -0.379
local terms energy: -150.934061
where:
bonds (distance) C4'-P energy: -24.021
bonds (distance) P-C4' energy: -31.069
flat angles C4'-P-C4' energy: -32.915
flat angles P-C4'-P energy: -22.444
tors. eta vs tors. theta energy: -40.485
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -465.648393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.648393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.386525 (E_RNA)
where:
Base-Base interactions energy: -327.463
where: short stacking energy: -121.383
Base-Backbone interact. energy: -0.287
local terms energy: -138.636915
where:
bonds (distance) C4'-P energy: -28.531
bonds (distance) P-C4' energy: -31.214
flat angles C4'-P-C4' energy: -32.605
flat angles P-C4'-P energy: -12.945
tors. eta vs tors. theta energy: -33.343
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: 9
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -436.260733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.260733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.450873 (E_RNA)
where:
Base-Base interactions energy: -302.392
where: short stacking energy: -120.759
Base-Backbone interact. energy: -0.287
local terms energy: -134.771823
where:
bonds (distance) C4'-P energy: -26.982
bonds (distance) P-C4' energy: -27.811
flat angles C4'-P-C4' energy: -21.374
flat angles P-C4'-P energy: -22.101
tors. eta vs tors. theta energy: -36.503
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -448.467205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.467205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.207110 (E_RNA)
where:
Base-Base interactions energy: -310.065
where: short stacking energy: -117.616
Base-Backbone interact. energy: 3.002
local terms energy: -142.144238
where:
bonds (distance) C4'-P energy: -21.611
bonds (distance) P-C4' energy: -27.060
flat angles C4'-P-C4' energy: -34.986
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -35.317
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -550.127189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.127189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.475299 (E_RNA)
where:
Base-Base interactions energy: -378.497
where: short stacking energy: -146.187
Base-Backbone interact. energy: -0.892
local terms energy: -171.087027
where:
bonds (distance) C4'-P energy: -36.777
bonds (distance) P-C4' energy: -32.272
flat angles C4'-P-C4' energy: -32.243
flat angles P-C4'-P energy: -24.208
tors. eta vs tors. theta energy: -45.588
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -557.348560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.348560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.563736 (E_RNA)
where:
Base-Base interactions energy: -379.217
where: short stacking energy: -156.206
Base-Backbone interact. energy: -0.240
local terms energy: -178.106139
where:
bonds (distance) C4'-P energy: -35.385
bonds (distance) P-C4' energy: -26.958
flat angles C4'-P-C4' energy: -42.284
flat angles P-C4'-P energy: -25.020
tors. eta vs tors. theta energy: -48.459
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -531.289852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.289852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.345822 (E_RNA)
where:
Base-Base interactions energy: -369.284
where: short stacking energy: -141.897
Base-Backbone interact. energy: -0.450
local terms energy: -162.611085
where:
bonds (distance) C4'-P energy: -29.574
bonds (distance) P-C4' energy: -32.886
flat angles C4'-P-C4' energy: -34.265
flat angles P-C4'-P energy: -23.717
tors. eta vs tors. theta energy: -42.169
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: 4, replica: 10
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -524.300118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.300118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.117750 (E_RNA)
where:
Base-Base interactions energy: -348.362
where: short stacking energy: -145.718
Base-Backbone interact. energy: -0.130
local terms energy: -176.625847
where:
bonds (distance) C4'-P energy: -37.324
bonds (distance) P-C4' energy: -34.546
flat angles C4'-P-C4' energy: -36.037
flat angles P-C4'-P energy: -26.232
tors. eta vs tors. theta energy: -42.486
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: 5, replica: 7
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -512.070545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.070545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.908790 (E_RNA)
where:
Base-Base interactions energy: -334.523
where: short stacking energy: -136.383
Base-Backbone interact. energy: -0.117
local terms energy: -178.268967
where:
bonds (distance) C4'-P energy: -36.533
bonds (distance) P-C4' energy: -33.125
flat angles C4'-P-C4' energy: -36.304
flat angles P-C4'-P energy: -25.218
tors. eta vs tors. theta energy: -47.089
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -513.036811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.036811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.511336 (E_RNA)
where:
Base-Base interactions energy: -356.887
where: short stacking energy: -153.857
Base-Backbone interact. energy: -0.428
local terms energy: -156.195825
where:
bonds (distance) C4'-P energy: -31.808
bonds (distance) P-C4' energy: -20.388
flat angles C4'-P-C4' energy: -34.978
flat angles P-C4'-P energy: -22.227
tors. eta vs tors. theta energy: -46.794
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -486.124429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.124429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.413542 (E_RNA)
where:
Base-Base interactions energy: -351.545
where: short stacking energy: -136.273
Base-Backbone interact. energy: -0.502
local terms energy: -134.366218
where:
bonds (distance) C4'-P energy: -22.904
bonds (distance) P-C4' energy: -27.934
flat angles C4'-P-C4' energy: -29.708
flat angles P-C4'-P energy: -13.812
tors. eta vs tors. theta energy: -40.008
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -456.849092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.849092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.291926 (E_RNA)
where:
Base-Base interactions energy: -316.490
where: short stacking energy: -132.722
Base-Backbone interact. energy: 0.359
local terms energy: -141.161162
where:
bonds (distance) C4'-P energy: -25.281
bonds (distance) P-C4' energy: -27.464
flat angles C4'-P-C4' energy: -27.644
flat angles P-C4'-P energy: -21.055
tors. eta vs tors. theta energy: -39.717
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -457.576990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.576990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.199459 (E_RNA)
where:
Base-Base interactions energy: -318.683
where: short stacking energy: -120.187
Base-Backbone interact. energy: -0.382
local terms energy: -140.134155
where:
bonds (distance) C4'-P energy: -21.397
bonds (distance) P-C4' energy: -34.981
flat angles C4'-P-C4' energy: -31.793
flat angles P-C4'-P energy: -18.134
tors. eta vs tors. theta energy: -33.829
Dist. restrs. and SS energy: 1.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -451.598056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.598056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.649268 (E_RNA)
where:
Base-Base interactions energy: -306.186
where: short stacking energy: -118.209
Base-Backbone interact. energy: 1.230
local terms energy: -147.693741
where:
bonds (distance) C4'-P energy: -32.530
bonds (distance) P-C4' energy: -26.539
flat angles C4'-P-C4' energy: -35.139
flat angles P-C4'-P energy: -19.440
tors. eta vs tors. theta energy: -34.046
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: 8
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -545.217682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.217682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.377888 (E_RNA)
where:
Base-Base interactions energy: -372.408
where: short stacking energy: -153.942
Base-Backbone interact. energy: -0.959
local terms energy: -172.011283
where:
bonds (distance) C4'-P energy: -32.364
bonds (distance) P-C4' energy: -31.614
flat angles C4'-P-C4' energy: -39.504
flat angles P-C4'-P energy: -25.314
tors. eta vs tors. theta energy: -43.216
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -541.295625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.295625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.814534 (E_RNA)
where:
Base-Base interactions energy: -372.850
where: short stacking energy: -156.413
Base-Backbone interact. energy: 3.071
local terms energy: -172.035585
where:
bonds (distance) C4'-P energy: -30.552
bonds (distance) P-C4' energy: -32.415
flat angles C4'-P-C4' energy: -39.204
flat angles P-C4'-P energy: -26.776
tors. eta vs tors. theta energy: -43.088
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -539.984854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.984854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.391334 (E_RNA)
where:
Base-Base interactions energy: -372.039
where: short stacking energy: -142.088
Base-Backbone interact. energy: -0.279
local terms energy: -168.073713
where:
bonds (distance) C4'-P energy: -31.790
bonds (distance) P-C4' energy: -31.524
flat angles C4'-P-C4' energy: -32.102
flat angles P-C4'-P energy: -24.101
tors. eta vs tors. theta energy: -48.557
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: 386
Temperature: 1.050000
Total energy: -512.769614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.769614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.287791 (E_RNA)
where:
Base-Base interactions energy: -358.196
where: short stacking energy: -158.107
Base-Backbone interact. energy: -0.347
local terms energy: -154.744777
where:
bonds (distance) C4'-P energy: -29.778
bonds (distance) P-C4' energy: -29.386
flat angles C4'-P-C4' energy: -29.382
flat angles P-C4'-P energy: -21.487
tors. eta vs tors. theta energy: -44.711
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: 4
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -506.479768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.479768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.073993 (E_RNA)
where:
Base-Base interactions energy: -366.084
where: short stacking energy: -152.764
Base-Backbone interact. energy: -0.129
local terms energy: -140.861648
where:
bonds (distance) C4'-P energy: -26.373
bonds (distance) P-C4' energy: -29.919
flat angles C4'-P-C4' energy: -27.771
flat angles P-C4'-P energy: -20.810
tors. eta vs tors. theta energy: -35.988
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -488.492488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.492488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.921262 (E_RNA)
where:
Base-Base interactions energy: -330.909
where: short stacking energy: -133.266
Base-Backbone interact. energy: 3.439
local terms energy: -161.451227
where:
bonds (distance) C4'-P energy: -32.055
bonds (distance) P-C4' energy: -34.926
flat angles C4'-P-C4' energy: -35.350
flat angles P-C4'-P energy: -20.524
tors. eta vs tors. theta energy: -38.597
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: 9
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -480.058885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.058885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.004492 (E_RNA)
where:
Base-Base interactions energy: -325.863
where: short stacking energy: -128.574
Base-Backbone interact. energy: -0.173
local terms energy: -154.968188
where:
bonds (distance) C4'-P energy: -35.353
bonds (distance) P-C4' energy: -26.917
flat angles C4'-P-C4' energy: -32.235
flat angles P-C4'-P energy: -22.199
tors. eta vs tors. theta energy: -38.263
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -461.428333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.428333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.149797 (E_RNA)
where:
Base-Base interactions energy: -319.673
where: short stacking energy: -118.057
Base-Backbone interact. energy: -1.641
local terms energy: -140.836276
where:
bonds (distance) C4'-P energy: -24.058
bonds (distance) P-C4' energy: -29.758
flat angles C4'-P-C4' energy: -31.515
flat angles P-C4'-P energy: -20.809
tors. eta vs tors. theta energy: -34.696
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -451.901522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.901522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.081246 (E_RNA)
where:
Base-Base interactions energy: -318.282
where: short stacking energy: -127.142
Base-Backbone interact. energy: -0.765
local terms energy: -134.033714
where:
bonds (distance) C4'-P energy: -24.543
bonds (distance) P-C4' energy: -26.380
flat angles C4'-P-C4' energy: -29.250
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -32.788
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -447.624794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.624794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.301038 (E_RNA)
where:
Base-Base interactions energy: -314.281
where: short stacking energy: -114.937
Base-Backbone interact. energy: 1.451
local terms energy: -135.471397
where:
bonds (distance) C4'-P energy: -33.361
bonds (distance) P-C4' energy: -27.201
flat angles C4'-P-C4' energy: -27.914
flat angles P-C4'-P energy: -21.552
tors. eta vs tors. theta energy: -25.443
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -543.378434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.378434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.186870 (E_RNA)
where:
Base-Base interactions energy: -377.054
where: short stacking energy: -155.453
Base-Backbone interact. energy: -1.087
local terms energy: -166.046668
where:
bonds (distance) C4'-P energy: -31.896
bonds (distance) P-C4' energy: -33.893
flat angles C4'-P-C4' energy: -30.737
flat angles P-C4'-P energy: -24.692
tors. eta vs tors. theta energy: -44.828
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -553.901654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.901654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.350574 (E_RNA)
where:
Base-Base interactions energy: -374.423
where: short stacking energy: -156.062
Base-Backbone interact. energy: -0.175
local terms energy: -179.752653
where:
bonds (distance) C4'-P energy: -26.518
bonds (distance) P-C4' energy: -32.971
flat angles C4'-P-C4' energy: -39.360
flat angles P-C4'-P energy: -29.758
tors. eta vs tors. theta energy: -51.145
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -542.487705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.487705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.785338 (E_RNA)
where:
Base-Base interactions energy: -380.402
where: short stacking energy: -155.519
Base-Backbone interact. energy: -1.005
local terms energy: -161.378505
where:
bonds (distance) C4'-P energy: -30.326
bonds (distance) P-C4' energy: -29.634
flat angles C4'-P-C4' energy: -31.367
flat angles P-C4'-P energy: -17.051
tors. eta vs tors. theta energy: -53.000
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -508.299255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.299255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.138282 (E_RNA)
where:
Base-Base interactions energy: -357.604
where: short stacking energy: -143.795
Base-Backbone interact. energy: -0.615
local terms energy: -150.918870
where:
bonds (distance) C4'-P energy: -30.996
bonds (distance) P-C4' energy: -20.848
flat angles C4'-P-C4' energy: -33.779
flat angles P-C4'-P energy: -23.548
tors. eta vs tors. theta energy: -41.748
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: 5, replica: 10
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -507.711728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.711728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.297461 (E_RNA)
where:
Base-Base interactions energy: -351.330
where: short stacking energy: -143.560
Base-Backbone interact. energy: 0.579
local terms energy: -157.546983
where:
bonds (distance) C4'-P energy: -31.889
bonds (distance) P-C4' energy: -32.789
flat angles C4'-P-C4' energy: -32.634
flat angles P-C4'-P energy: -14.742
tors. eta vs tors. theta energy: -45.492
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -508.143669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.143669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.822077 (E_RNA)
where:
Base-Base interactions energy: -345.915
where: short stacking energy: -135.175
Base-Backbone interact. energy: -0.005
local terms energy: -162.901288
where:
bonds (distance) C4'-P energy: -31.542
bonds (distance) P-C4' energy: -28.634
flat angles C4'-P-C4' energy: -31.534
flat angles P-C4'-P energy: -24.992
tors. eta vs tors. theta energy: -46.199
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -476.994499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.994499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.120233 (E_RNA)
where:
Base-Base interactions energy: -323.466
where: short stacking energy: -132.796
Base-Backbone interact. energy: -0.105
local terms energy: -154.549500
where:
bonds (distance) C4'-P energy: -30.368
bonds (distance) P-C4' energy: -26.323
flat angles C4'-P-C4' energy: -36.972
flat angles P-C4'-P energy: -20.571
tors. eta vs tors. theta energy: -40.316
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: 3
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -484.196466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.196466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.650380 (E_RNA)
where:
Base-Base interactions energy: -330.571
where: short stacking energy: -125.016
Base-Backbone interact. energy: -0.358
local terms energy: -154.721583
where:
bonds (distance) C4'-P energy: -36.544
bonds (distance) P-C4' energy: -26.002
flat angles C4'-P-C4' energy: -30.597
flat angles P-C4'-P energy: -21.603
tors. eta vs tors. theta energy: -39.975
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: 9, replica: 1
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -451.795867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.795867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.208010 (E_RNA)
where:
Base-Base interactions energy: -322.783
where: short stacking energy: -132.148
Base-Backbone interact. energy: 0.463
local terms energy: -129.887979
where:
bonds (distance) C4'-P energy: -12.890
bonds (distance) P-C4' energy: -34.201
flat angles C4'-P-C4' energy: -32.651
flat angles P-C4'-P energy: -12.351
tors. eta vs tors. theta energy: -37.795
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -459.144546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.144546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.013203 (E_RNA)
where:
Base-Base interactions energy: -300.507
where: short stacking energy: -125.958
Base-Backbone interact. energy: -0.863
local terms energy: -158.643550
where:
bonds (distance) C4'-P energy: -33.780
bonds (distance) P-C4' energy: -31.241
flat angles C4'-P-C4' energy: -30.861
flat angles P-C4'-P energy: -20.232
tors. eta vs tors. theta energy: -42.530
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: 1, replica: 2
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -571.136889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.136889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.009844 (E_RNA)
where:
Base-Base interactions energy: -379.751
where: short stacking energy: -166.507
Base-Backbone interact. energy: -0.078
local terms energy: -192.181112
where:
bonds (distance) C4'-P energy: -37.320
bonds (distance) P-C4' energy: -35.405
flat angles C4'-P-C4' energy: -36.625
flat angles P-C4'-P energy: -30.008
tors. eta vs tors. theta energy: -52.823
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -539.771392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.771392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.463118 (E_RNA)
where:
Base-Base interactions energy: -378.712
where: short stacking energy: -161.437
Base-Backbone interact. energy: -0.753
local terms energy: -160.998112
where:
bonds (distance) C4'-P energy: -25.427
bonds (distance) P-C4' energy: -34.483
flat angles C4'-P-C4' energy: -34.600
flat angles P-C4'-P energy: -22.161
tors. eta vs tors. theta energy: -44.327
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -526.598688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.598688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.137174 (E_RNA)
where:
Base-Base interactions energy: -357.631
where: short stacking energy: -151.114
Base-Backbone interact. energy: -0.573
local terms energy: -168.934016
where:
bonds (distance) C4'-P energy: -32.153
bonds (distance) P-C4' energy: -31.291
flat angles C4'-P-C4' energy: -32.594
flat angles P-C4'-P energy: -23.327
tors. eta vs tors. theta energy: -49.570
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: 4, replica: 5
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -530.719072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.719072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.207543 (E_RNA)
where:
Base-Base interactions energy: -350.789
where: short stacking energy: -136.092
Base-Backbone interact. energy: -0.751
local terms energy: -179.666789
where:
bonds (distance) C4'-P energy: -36.706
bonds (distance) P-C4' energy: -35.733
flat angles C4'-P-C4' energy: -31.019
flat angles P-C4'-P energy: -26.389
tors. eta vs tors. theta energy: -49.819
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: 9
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -489.240884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.240884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.026794 (E_RNA)
where:
Base-Base interactions energy: -340.570
where: short stacking energy: -131.059
Base-Backbone interact. energy: 1.374
local terms energy: -150.831579
where:
bonds (distance) C4'-P energy: -34.616
bonds (distance) P-C4' energy: -31.037
flat angles C4'-P-C4' energy: -28.961
flat angles P-C4'-P energy: -17.669
tors. eta vs tors. theta energy: -38.549
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -485.050600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.050600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.490837 (E_RNA)
where:
Base-Base interactions energy: -324.271
where: short stacking energy: -137.743
Base-Backbone interact. energy: 2.504
local terms energy: -163.723531
where:
bonds (distance) C4'-P energy: -25.455
bonds (distance) P-C4' energy: -32.083
flat angles C4'-P-C4' energy: -37.868
flat angles P-C4'-P energy: -23.897
tors. eta vs tors. theta energy: -44.421
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: 7, replica: 7
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -480.910244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.910244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.621093 (E_RNA)
where:
Base-Base interactions energy: -335.189
where: short stacking energy: -135.249
Base-Backbone interact. energy: -0.563
local terms energy: -145.868388
where:
bonds (distance) C4'-P energy: -28.444
bonds (distance) P-C4' energy: -23.999
flat angles C4'-P-C4' energy: -28.131
flat angles P-C4'-P energy: -25.915
tors. eta vs tors. theta energy: -39.379
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -468.614130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.614130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.617884 (E_RNA)
where:
Base-Base interactions energy: -317.568
where: short stacking energy: -127.039
Base-Backbone interact. energy: -0.907
local terms energy: -151.143502
where:
bonds (distance) C4'-P energy: -32.083
bonds (distance) P-C4' energy: -28.295
flat angles C4'-P-C4' energy: -26.199
flat angles P-C4'-P energy: -22.565
tors. eta vs tors. theta energy: -42.001
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: 9, replica: 1
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -455.210562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.210562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.806182 (E_RNA)
where:
Base-Base interactions energy: -319.453
where: short stacking energy: -126.315
Base-Backbone interact. energy: -0.386
local terms energy: -135.966515
where:
bonds (distance) C4'-P energy: -21.016
bonds (distance) P-C4' energy: -28.143
flat angles C4'-P-C4' energy: -26.785
flat angles P-C4'-P energy: -20.354
tors. eta vs tors. theta energy: -39.669
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -443.990281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.990281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.525006 (E_RNA)
where:
Base-Base interactions energy: -297.704
where: short stacking energy: -114.098
Base-Backbone interact. energy: -1.245
local terms energy: -145.576151
where:
bonds (distance) C4'-P energy: -32.951
bonds (distance) P-C4' energy: -26.639
flat angles C4'-P-C4' energy: -36.235
flat angles P-C4'-P energy: -20.272
tors. eta vs tors. theta energy: -29.480
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: 2
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -548.136595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.136595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.525126 (E_RNA)
where:
Base-Base interactions energy: -368.303
where: short stacking energy: -154.770
Base-Backbone interact. energy: -0.729
local terms energy: -179.493716
where:
bonds (distance) C4'-P energy: -34.447
bonds (distance) P-C4' energy: -33.269
flat angles C4'-P-C4' energy: -39.635
flat angles P-C4'-P energy: -25.466
tors. eta vs tors. theta energy: -46.677
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -537.012308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.012308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.303401 (E_RNA)
where:
Base-Base interactions energy: -370.893
where: short stacking energy: -136.856
Base-Backbone interact. energy: -1.194
local terms energy: -165.216232
where:
bonds (distance) C4'-P energy: -24.882
bonds (distance) P-C4' energy: -38.727
flat angles C4'-P-C4' energy: -34.735
flat angles P-C4'-P energy: -22.137
tors. eta vs tors. theta energy: -44.735
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: 4
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -509.937141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.937141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.383103 (E_RNA)
where:
Base-Base interactions energy: -346.686
where: short stacking energy: -136.696
Base-Backbone interact. energy: -0.278
local terms energy: -163.418893
where:
bonds (distance) C4'-P energy: -33.270
bonds (distance) P-C4' energy: -36.665
flat angles C4'-P-C4' energy: -32.013
flat angles P-C4'-P energy: -21.383
tors. eta vs tors. theta energy: -40.089
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: 4, replica: 5
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -522.540789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.540789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.352846 (E_RNA)
where:
Base-Base interactions energy: -360.830
where: short stacking energy: -138.239
Base-Backbone interact. energy: -1.020
local terms energy: -161.503335
where:
bonds (distance) C4'-P energy: -30.037
bonds (distance) P-C4' energy: -27.739
flat angles C4'-P-C4' energy: -35.910
flat angles P-C4'-P energy: -21.532
tors. eta vs tors. theta energy: -46.285
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -501.682489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.682489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.189756 (E_RNA)
where:
Base-Base interactions energy: -338.046
where: short stacking energy: -129.635
Base-Backbone interact. energy: -0.482
local terms energy: -163.661112
where:
bonds (distance) C4'-P energy: -31.774
bonds (distance) P-C4' energy: -35.287
flat angles C4'-P-C4' energy: -35.614
flat angles P-C4'-P energy: -23.114
tors. eta vs tors. theta energy: -37.872
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: 7
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -486.484930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.484930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.478541 (E_RNA)
where:
Base-Base interactions energy: -337.910
where: short stacking energy: -140.947
Base-Backbone interact. energy: -1.002
local terms energy: -148.566852
where:
bonds (distance) C4'-P energy: -30.409
bonds (distance) P-C4' energy: -35.027
flat angles C4'-P-C4' energy: -29.894
flat angles P-C4'-P energy: -15.877
tors. eta vs tors. theta energy: -37.359
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -479.296182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.296182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.219627 (E_RNA)
where:
Base-Base interactions energy: -337.740
where: short stacking energy: -131.507
Base-Backbone interact. energy: -0.364
local terms energy: -142.115294
where:
bonds (distance) C4'-P energy: -29.011
bonds (distance) P-C4' energy: -27.344
flat angles C4'-P-C4' energy: -28.600
flat angles P-C4'-P energy: -12.532
tors. eta vs tors. theta energy: -44.629
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -477.759880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.759880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.498573 (E_RNA)
where:
Base-Base interactions energy: -330.003
where: short stacking energy: -138.292
Base-Backbone interact. energy: 0.082
local terms energy: -148.577361
where:
bonds (distance) C4'-P energy: -27.766
bonds (distance) P-C4' energy: -30.137
flat angles C4'-P-C4' energy: -37.372
flat angles P-C4'-P energy: -15.053
tors. eta vs tors. theta energy: -38.250
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -445.551137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.551137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.974411 (E_RNA)
where:
Base-Base interactions energy: -302.677
where: short stacking energy: -116.547
Base-Backbone interact. energy: -0.110
local terms energy: -143.186531
where:
bonds (distance) C4'-P energy: -19.833
bonds (distance) P-C4' energy: -29.940
flat angles C4'-P-C4' energy: -31.887
flat angles P-C4'-P energy: -22.931
tors. eta vs tors. theta energy: -38.595
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: 6
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -447.139887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.139887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.567350 (E_RNA)
where:
Base-Base interactions energy: -319.095
where: short stacking energy: -123.112
Base-Backbone interact. energy: -0.916
local terms energy: -127.556326
where:
bonds (distance) C4'-P energy: -26.468
bonds (distance) P-C4' energy: -24.360
flat angles C4'-P-C4' energy: -21.734
flat angles P-C4'-P energy: -17.315
tors. eta vs tors. theta energy: -37.680
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: 1, replica: 8
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -558.689010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.689010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.164040 (E_RNA)
where:
Base-Base interactions energy: -377.431
where: short stacking energy: -159.820
Base-Backbone interact. energy: -0.652
local terms energy: -181.081118
where:
bonds (distance) C4'-P energy: -29.677
bonds (distance) P-C4' energy: -37.733
flat angles C4'-P-C4' energy: -37.344
flat angles P-C4'-P energy: -25.138
tors. eta vs tors. theta energy: -51.189
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -534.853919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.853919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.265947 (E_RNA)
where:
Base-Base interactions energy: -360.259
where: short stacking energy: -145.170
Base-Backbone interact. energy: -0.312
local terms energy: -174.695043
where:
bonds (distance) C4'-P energy: -31.847
bonds (distance) P-C4' energy: -34.117
flat angles C4'-P-C4' energy: -38.441
flat angles P-C4'-P energy: -24.166
tors. eta vs tors. theta energy: -46.124
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: 4
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -519.362277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.362277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.921919 (E_RNA)
where:
Base-Base interactions energy: -350.775
where: short stacking energy: -148.071
Base-Backbone interact. energy: -0.496
local terms energy: -168.651145
where:
bonds (distance) C4'-P energy: -30.314
bonds (distance) P-C4' energy: -32.765
flat angles C4'-P-C4' energy: -32.669
flat angles P-C4'-P energy: -25.623
tors. eta vs tors. theta energy: -47.279
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -513.840339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.840339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.567313 (E_RNA)
where:
Base-Base interactions energy: -344.685
where: short stacking energy: -137.996
Base-Backbone interact. energy: -0.099
local terms energy: -169.783343
where:
bonds (distance) C4'-P energy: -35.957
bonds (distance) P-C4' energy: -29.541
flat angles C4'-P-C4' energy: -38.350
flat angles P-C4'-P energy: -27.132
tors. eta vs tors. theta energy: -38.804
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -485.842508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.842508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.179083 (E_RNA)
where:
Base-Base interactions energy: -337.487
where: short stacking energy: -129.698
Base-Backbone interact. energy: -0.332
local terms energy: -148.359734
where:
bonds (distance) C4'-P energy: -29.710
bonds (distance) P-C4' energy: -34.970
flat angles C4'-P-C4' energy: -31.224
flat angles P-C4'-P energy: -19.399
tors. eta vs tors. theta energy: -33.056
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: 9
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -483.552522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.552522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.367309 (E_RNA)
where:
Base-Base interactions energy: -328.428
where: short stacking energy: -136.258
Base-Backbone interact. energy: -0.443
local terms energy: -155.495412
where:
bonds (distance) C4'-P energy: -30.071
bonds (distance) P-C4' energy: -29.400
flat angles C4'-P-C4' energy: -35.562
flat angles P-C4'-P energy: -21.392
tors. eta vs tors. theta energy: -39.070
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -472.303217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.303217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.964625 (E_RNA)
where:
Base-Base interactions energy: -316.812
where: short stacking energy: -135.947
Base-Backbone interact. energy: -0.546
local terms energy: -155.606764
where:
bonds (distance) C4'-P energy: -25.385
bonds (distance) P-C4' energy: -28.229
flat angles C4'-P-C4' energy: -35.298
flat angles P-C4'-P energy: -25.515
tors. eta vs tors. theta energy: -41.180
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -457.563737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.563737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.272202 (E_RNA)
where:
Base-Base interactions energy: -313.132
where: short stacking energy: -114.512
Base-Backbone interact. energy: -0.650
local terms energy: -144.490362
where:
bonds (distance) C4'-P energy: -25.675
bonds (distance) P-C4' energy: -30.333
flat angles C4'-P-C4' energy: -30.829
flat angles P-C4'-P energy: -22.202
tors. eta vs tors. theta energy: -35.452
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -436.992856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.992856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.756637 (E_RNA)
where:
Base-Base interactions energy: -312.721
where: short stacking energy: -117.722
Base-Backbone interact. energy: -0.711
local terms energy: -124.325618
where:
bonds (distance) C4'-P energy: -30.953
bonds (distance) P-C4' energy: -24.070
flat angles C4'-P-C4' energy: -24.423
flat angles P-C4'-P energy: -18.781
tors. eta vs tors. theta energy: -26.098
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -445.480573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.480573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.419674 (E_RNA)
where:
Base-Base interactions energy: -308.951
where: short stacking energy: -112.296
Base-Backbone interact. energy: 0.040
local terms energy: -137.508359
where:
bonds (distance) C4'-P energy: -30.630
bonds (distance) P-C4' energy: -32.726
flat angles C4'-P-C4' energy: -27.667
flat angles P-C4'-P energy: -15.799
tors. eta vs tors. theta energy: -30.686
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -548.964428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.964428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.764983 (E_RNA)
where:
Base-Base interactions energy: -388.763
where: short stacking energy: -159.663
Base-Backbone interact. energy: 1.039
local terms energy: -162.040744
where:
bonds (distance) C4'-P energy: -34.505
bonds (distance) P-C4' energy: -30.978
flat angles C4'-P-C4' energy: -34.363
flat angles P-C4'-P energy: -17.290
tors. eta vs tors. theta energy: -44.905
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: 2, replica: 2
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -551.245903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.245903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.476508 (E_RNA)
where:
Base-Base interactions energy: -378.374
where: short stacking energy: -149.536
Base-Backbone interact. energy: -0.780
local terms energy: -172.323129
where:
bonds (distance) C4'-P energy: -30.901
bonds (distance) P-C4' energy: -40.179
flat angles C4'-P-C4' energy: -35.854
flat angles P-C4'-P energy: -17.156
tors. eta vs tors. theta energy: -48.233
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: 391
Temperature: 1.000000
Total energy: -524.552199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.552199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.658840 (E_RNA)
where:
Base-Base interactions energy: -362.422
where: short stacking energy: -154.614
Base-Backbone interact. energy: 1.086
local terms energy: -163.323710
where:
bonds (distance) C4'-P energy: -28.476
bonds (distance) P-C4' energy: -38.096
flat angles C4'-P-C4' energy: -35.037
flat angles P-C4'-P energy: -19.516
tors. eta vs tors. theta energy: -42.200
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -501.349497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.349497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.752825 (E_RNA)
where:
Base-Base interactions energy: -341.570
where: short stacking energy: -149.489
Base-Backbone interact. energy: -0.002
local terms energy: -160.180787
where:
bonds (distance) C4'-P energy: -26.928
bonds (distance) P-C4' energy: -26.581
flat angles C4'-P-C4' energy: -38.336
flat angles P-C4'-P energy: -22.610
tors. eta vs tors. theta energy: -45.726
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: 7
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -486.662796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.662796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.039832 (E_RNA)
where:
Base-Base interactions energy: -329.884
where: short stacking energy: -135.555
Base-Backbone interact. energy: 0.654
local terms energy: -157.809912
where:
bonds (distance) C4'-P energy: -25.240
bonds (distance) P-C4' energy: -29.734
flat angles C4'-P-C4' energy: -39.985
flat angles P-C4'-P energy: -25.063
tors. eta vs tors. theta energy: -37.787
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -474.633978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.633978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.872199 (E_RNA)
where:
Base-Base interactions energy: -331.048
where: short stacking energy: -130.320
Base-Backbone interact. energy: 0.831
local terms energy: -145.654950
where:
bonds (distance) C4'-P energy: -32.447
bonds (distance) P-C4' energy: -27.104
flat angles C4'-P-C4' energy: -26.294
flat angles P-C4'-P energy: -18.873
tors. eta vs tors. theta energy: -40.937
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: 7, replica: 9
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -484.967961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.967961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.612621 (E_RNA)
where:
Base-Base interactions energy: -327.036
where: short stacking energy: -136.665
Base-Backbone interact. energy: -0.184
local terms energy: -158.393315
where:
bonds (distance) C4'-P energy: -30.225
bonds (distance) P-C4' energy: -29.957
flat angles C4'-P-C4' energy: -38.016
flat angles P-C4'-P energy: -18.028
tors. eta vs tors. theta energy: -42.166
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: 1
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -450.112899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.112899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.662742 (E_RNA)
where:
Base-Base interactions energy: -308.228
where: short stacking energy: -126.043
Base-Backbone interact. energy: -0.213
local terms energy: -142.221546
where:
bonds (distance) C4'-P energy: -29.260
bonds (distance) P-C4' energy: -27.946
flat angles C4'-P-C4' energy: -29.475
flat angles P-C4'-P energy: -15.487
tors. eta vs tors. theta energy: -40.053
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -414.331190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.331190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.395101 (E_RNA)
where:
Base-Base interactions energy: -281.960
where: short stacking energy: -121.448
Base-Backbone interact. energy: 0.598
local terms energy: -138.033812
where:
bonds (distance) C4'-P energy: -29.247
bonds (distance) P-C4' energy: -25.781
flat angles C4'-P-C4' energy: -29.582
flat angles P-C4'-P energy: -18.612
tors. eta vs tors. theta energy: -34.811
Dist. restrs. and SS energy: 5.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -440.183250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.183250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.936776 (E_RNA)
where:
Base-Base interactions energy: -306.461
where: short stacking energy: -128.497
Base-Backbone interact. energy: -0.898
local terms energy: -133.578166
where:
bonds (distance) C4'-P energy: -22.309
bonds (distance) P-C4' energy: -38.946
flat angles C4'-P-C4' energy: -28.933
flat angles P-C4'-P energy: -14.817
tors. eta vs tors. theta energy: -28.574
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: 1, replica: 8
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -560.312675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.312675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.621119 (E_RNA)
where:
Base-Base interactions energy: -386.148
where: short stacking energy: -153.884
Base-Backbone interact. energy: -1.077
local terms energy: -173.396920
where:
bonds (distance) C4'-P energy: -32.025
bonds (distance) P-C4' energy: -36.741
flat angles C4'-P-C4' energy: -39.561
flat angles P-C4'-P energy: -21.526
tors. eta vs tors. theta energy: -43.544
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: 2
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -536.215070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.215070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.705232 (E_RNA)
where:
Base-Base interactions energy: -371.107
where: short stacking energy: -149.998
Base-Backbone interact. energy: -0.374
local terms energy: -165.223616
where:
bonds (distance) C4'-P energy: -31.446
bonds (distance) P-C4' energy: -29.693
flat angles C4'-P-C4' energy: -35.158
flat angles P-C4'-P energy: -20.347
tors. eta vs tors. theta energy: -48.580
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: 3, replica: 4
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -518.391707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.391707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.961126 (E_RNA)
where:
Base-Base interactions energy: -357.450
where: short stacking energy: -156.851
Base-Backbone interact. energy: 4.680
local terms energy: -166.190795
where:
bonds (distance) C4'-P energy: -32.425
bonds (distance) P-C4' energy: -26.595
flat angles C4'-P-C4' energy: -41.068
flat angles P-C4'-P energy: -21.569
tors. eta vs tors. theta energy: -44.534
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: 4, replica: 5
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -515.447184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.447184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.837080 (E_RNA)
where:
Base-Base interactions energy: -361.087
where: short stacking energy: -147.424
Base-Backbone interact. energy: -0.082
local terms energy: -154.668083
where:
bonds (distance) C4'-P energy: -21.380
bonds (distance) P-C4' energy: -29.732
flat angles C4'-P-C4' energy: -34.348
flat angles P-C4'-P energy: -25.265
tors. eta vs tors. theta energy: -43.944
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: 5, replica: 10
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -495.077144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.077144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.094055 (E_RNA)
where:
Base-Base interactions energy: -334.696
where: short stacking energy: -140.294
Base-Backbone interact. energy: -0.156
local terms energy: -161.241526
where:
bonds (distance) C4'-P energy: -33.667
bonds (distance) P-C4' energy: -38.543
flat angles C4'-P-C4' energy: -26.120
flat angles P-C4'-P energy: -26.162
tors. eta vs tors. theta energy: -36.749
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: 6, replica: 7
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -471.664502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.664502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.880541 (E_RNA)
where:
Base-Base interactions energy: -332.866
where: short stacking energy: -125.515
Base-Backbone interact. energy: 3.150
local terms energy: -143.164065
where:
bonds (distance) C4'-P energy: -32.533
bonds (distance) P-C4' energy: -35.396
flat angles C4'-P-C4' energy: -23.991
flat angles P-C4'-P energy: -16.176
tors. eta vs tors. theta energy: -35.068
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -478.896704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.896704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.129247 (E_RNA)
where:
Base-Base interactions energy: -330.060
where: short stacking energy: -133.315
Base-Backbone interact. energy: 0.031
local terms energy: -149.099855
where:
bonds (distance) C4'-P energy: -26.001
bonds (distance) P-C4' energy: -27.684
flat angles C4'-P-C4' energy: -34.233
flat angles P-C4'-P energy: -23.745
tors. eta vs tors. theta energy: -37.436
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: 8, replica: 9
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -465.754887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.754887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.851128 (E_RNA)
where:
Base-Base interactions energy: -318.414
where: short stacking energy: -132.546
Base-Backbone interact. energy: -0.360
local terms energy: -148.076802
where:
bonds (distance) C4'-P energy: -28.867
bonds (distance) P-C4' energy: -31.213
flat angles C4'-P-C4' energy: -29.840
flat angles P-C4'-P energy: -20.174
tors. eta vs tors. theta energy: -37.983
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: 9, replica: 6
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -447.060033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.060033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.770318 (E_RNA)
where:
Base-Base interactions energy: -305.329
where: short stacking energy: -127.373
Base-Backbone interact. energy: 0.537
local terms energy: -142.979091
where:
bonds (distance) C4'-P energy: -28.135
bonds (distance) P-C4' energy: -35.256
flat angles C4'-P-C4' energy: -25.555
flat angles P-C4'-P energy: -21.654
tors. eta vs tors. theta energy: -32.379
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -428.185505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.185505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.842730 (E_RNA)
where:
Base-Base interactions energy: -300.857
where: short stacking energy: -124.347
Base-Backbone interact. energy: -0.820
local terms energy: -131.166497
where:
bonds (distance) C4'-P energy: -28.370
bonds (distance) P-C4' energy: -26.241
flat angles C4'-P-C4' energy: -27.927
flat angles P-C4'-P energy: -15.970
tors. eta vs tors. theta energy: -32.659
Dist. restrs. and SS energy: 4.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -567.412820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.412820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.808297 (E_RNA)
where:
Base-Base interactions energy: -395.254
where: short stacking energy: -164.870
Base-Backbone interact. energy: -0.397
local terms energy: -172.157596
where:
bonds (distance) C4'-P energy: -31.604
bonds (distance) P-C4' energy: -35.240
flat angles C4'-P-C4' energy: -40.347
flat angles P-C4'-P energy: -19.744
tors. eta vs tors. theta energy: -45.223
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: 4
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -525.955835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.955835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.284690 (E_RNA)
where:
Base-Base interactions energy: -355.315
where: short stacking energy: -155.861
Base-Backbone interact. energy: -0.537
local terms energy: -170.433234
where:
bonds (distance) C4'-P energy: -37.547
bonds (distance) P-C4' energy: -29.985
flat angles C4'-P-C4' energy: -33.406
flat angles P-C4'-P energy: -23.122
tors. eta vs tors. theta energy: -46.374
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -528.537472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.537472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.453116 (E_RNA)
where:
Base-Base interactions energy: -367.006
where: short stacking energy: -163.316
Base-Backbone interact. energy: -1.032
local terms energy: -161.415060
where:
bonds (distance) C4'-P energy: -24.005
bonds (distance) P-C4' energy: -32.041
flat angles C4'-P-C4' energy: -36.935
flat angles P-C4'-P energy: -22.114
tors. eta vs tors. theta energy: -46.321
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -516.503247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.503247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.040694 (E_RNA)
where:
Base-Base interactions energy: -350.905
where: short stacking energy: -150.604
Base-Backbone interact. energy: -0.533
local terms energy: -165.602520
where:
bonds (distance) C4'-P energy: -24.973
bonds (distance) P-C4' energy: -38.277
flat angles C4'-P-C4' energy: -28.605
flat angles P-C4'-P energy: -23.996
tors. eta vs tors. theta energy: -49.753
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: 10
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -503.669553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.669553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.987041 (E_RNA)
where:
Base-Base interactions energy: -354.569
where: short stacking energy: -148.007
Base-Backbone interact. energy: -0.048
local terms energy: -149.369832
where:
bonds (distance) C4'-P energy: -21.366
bonds (distance) P-C4' energy: -35.862
flat angles C4'-P-C4' energy: -25.518
flat angles P-C4'-P energy: -23.066
tors. eta vs tors. theta energy: -43.558
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: 7
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -484.879810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.879810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.222793 (E_RNA)
where:
Base-Base interactions energy: -330.859
where: short stacking energy: -139.394
Base-Backbone interact. energy: -0.119
local terms energy: -155.244985
where:
bonds (distance) C4'-P energy: -27.449
bonds (distance) P-C4' energy: -27.099
flat angles C4'-P-C4' energy: -33.651
flat angles P-C4'-P energy: -24.482
tors. eta vs tors. theta energy: -42.565
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -475.111597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.111597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.294904 (E_RNA)
where:
Base-Base interactions energy: -330.974
where: short stacking energy: -143.747
Base-Backbone interact. energy: 2.630
local terms energy: -147.950823
where:
bonds (distance) C4'-P energy: -30.337
bonds (distance) P-C4' energy: -30.070
flat angles C4'-P-C4' energy: -32.894
flat angles P-C4'-P energy: -13.682
tors. eta vs tors. theta energy: -40.968
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -478.375361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.375361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.794491 (E_RNA)
where:
Base-Base interactions energy: -329.574
where: short stacking energy: -128.130
Base-Backbone interact. energy: -0.016
local terms energy: -149.204738
where:
bonds (distance) C4'-P energy: -28.424
bonds (distance) P-C4' energy: -29.415
flat angles C4'-P-C4' energy: -31.337
flat angles P-C4'-P energy: -18.364
tors. eta vs tors. theta energy: -41.663
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: 9
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -462.898406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.898406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.125832 (E_RNA)
where:
Base-Base interactions energy: -318.098
where: short stacking energy: -117.701
Base-Backbone interact. energy: 5.509
local terms energy: -150.537419
where:
bonds (distance) C4'-P energy: -25.794
bonds (distance) P-C4' energy: -27.769
flat angles C4'-P-C4' energy: -37.134
flat angles P-C4'-P energy: -23.387
tors. eta vs tors. theta energy: -36.454
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: 3
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -442.304354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.304354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.075586 (E_RNA)
where:
Base-Base interactions energy: -305.473
where: short stacking energy: -129.591
Base-Backbone interact. energy: 0.818
local terms energy: -138.420230
where:
bonds (distance) C4'-P energy: -24.015
bonds (distance) P-C4' energy: -33.647
flat angles C4'-P-C4' energy: -28.855
flat angles P-C4'-P energy: -17.551
tors. eta vs tors. theta energy: -34.353
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: 8
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -557.496053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.496053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.244424 (E_RNA)
where:
Base-Base interactions energy: -392.426
where: short stacking energy: -154.122
Base-Backbone interact. energy: -0.573
local terms energy: -165.244640
where:
bonds (distance) C4'-P energy: -29.761
bonds (distance) P-C4' energy: -30.366
flat angles C4'-P-C4' energy: -36.961
flat angles P-C4'-P energy: -24.983
tors. eta vs tors. theta energy: -43.173
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: 4
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -528.110995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.110995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.760146 (E_RNA)
where:
Base-Base interactions energy: -354.051
where: short stacking energy: -144.215
Base-Backbone interact. energy: -0.496
local terms energy: -174.213194
where:
bonds (distance) C4'-P energy: -34.106
bonds (distance) P-C4' energy: -38.646
flat angles C4'-P-C4' energy: -34.059
flat angles P-C4'-P energy: -24.480
tors. eta vs tors. theta energy: -42.922
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -521.647513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.647513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.500303 (E_RNA)
where:
Base-Base interactions energy: -358.136
where: short stacking energy: -154.943
Base-Backbone interact. energy: -0.173
local terms energy: -164.191041
where:
bonds (distance) C4'-P energy: -25.177
bonds (distance) P-C4' energy: -27.040
flat angles C4'-P-C4' energy: -37.111
flat angles P-C4'-P energy: -26.184
tors. eta vs tors. theta energy: -48.679
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: 4, replica: 5
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -510.110708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.110708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.797087 (E_RNA)
where:
Base-Base interactions energy: -353.808
where: short stacking energy: -151.208
Base-Backbone interact. energy: -0.192
local terms energy: -156.796907
where:
bonds (distance) C4'-P energy: -28.380
bonds (distance) P-C4' energy: -24.605
flat angles C4'-P-C4' energy: -35.898
flat angles P-C4'-P energy: -22.170
tors. eta vs tors. theta energy: -45.745
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -499.993909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.993909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.072282 (E_RNA)
where:
Base-Base interactions energy: -339.720
where: short stacking energy: -135.406
Base-Backbone interact. energy: -0.566
local terms energy: -160.785572
where:
bonds (distance) C4'-P energy: -31.154
bonds (distance) P-C4' energy: -33.611
flat angles C4'-P-C4' energy: -34.655
flat angles P-C4'-P energy: -18.514
tors. eta vs tors. theta energy: -42.852
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: 6, replica: 10
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -482.152722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.152722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.002936 (E_RNA)
where:
Base-Base interactions energy: -336.438
where: short stacking energy: -139.417
Base-Backbone interact. energy: -0.084
local terms energy: -146.480831
where:
bonds (distance) C4'-P energy: -27.126
bonds (distance) P-C4' energy: -26.673
flat angles C4'-P-C4' energy: -29.852
flat angles P-C4'-P energy: -16.736
tors. eta vs tors. theta energy: -46.094
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: 7, replica: 6
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -494.384626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.384626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.172655 (E_RNA)
where:
Base-Base interactions energy: -342.772
where: short stacking energy: -138.237
Base-Backbone interact. energy: 0.565
local terms energy: -152.964808
where:
bonds (distance) C4'-P energy: -28.343
bonds (distance) P-C4' energy: -28.184
flat angles C4'-P-C4' energy: -23.980
flat angles P-C4'-P energy: -26.157
tors. eta vs tors. theta energy: -46.301
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: 8, replica: 1
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -462.054873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.054873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.929604 (E_RNA)
where:
Base-Base interactions energy: -318.805
where: short stacking energy: -127.946
Base-Backbone interact. energy: -0.368
local terms energy: -143.756680
where:
bonds (distance) C4'-P energy: -19.341
bonds (distance) P-C4' energy: -25.835
flat angles C4'-P-C4' energy: -36.233
flat angles P-C4'-P energy: -24.909
tors. eta vs tors. theta energy: -37.440
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -454.734162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.734162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.149859 (E_RNA)
where:
Base-Base interactions energy: -316.020
where: short stacking energy: -123.264
Base-Backbone interact. energy: 1.494
local terms energy: -140.624129
where:
bonds (distance) C4'-P energy: -27.893
bonds (distance) P-C4' energy: -32.199
flat angles C4'-P-C4' energy: -29.168
flat angles P-C4'-P energy: -16.207
tors. eta vs tors. theta energy: -35.158
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: 9
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -439.720379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.720379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.595405 (E_RNA)
where:
Base-Base interactions energy: -291.252
where: short stacking energy: -125.183
Base-Backbone interact. energy: -0.642
local terms energy: -148.701957
where:
bonds (distance) C4'-P energy: -27.744
bonds (distance) P-C4' energy: -31.997
flat angles C4'-P-C4' energy: -29.700
flat angles P-C4'-P energy: -16.480
tors. eta vs tors. theta energy: -42.781
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -549.728844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.728844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.336207 (E_RNA)
where:
Base-Base interactions energy: -373.143
where: short stacking energy: -148.070
Base-Backbone interact. energy: -0.967
local terms energy: -176.225401
where:
bonds (distance) C4'-P energy: -34.750
bonds (distance) P-C4' energy: -38.383
flat angles C4'-P-C4' energy: -33.394
flat angles P-C4'-P energy: -26.234
tors. eta vs tors. theta energy: -43.464
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -547.918100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.918100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.956497 (E_RNA)
where:
Base-Base interactions energy: -374.150
where: short stacking energy: -155.443
Base-Backbone interact. energy: 0.608
local terms energy: -175.413981
where:
bonds (distance) C4'-P energy: -33.748
bonds (distance) P-C4' energy: -37.474
flat angles C4'-P-C4' energy: -36.187
flat angles P-C4'-P energy: -22.916
tors. eta vs tors. theta energy: -45.089
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: 3, replica: 4
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -504.987112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.987112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.579053 (E_RNA)
where:
Base-Base interactions energy: -343.753
where: short stacking energy: -139.623
Base-Backbone interact. energy: -0.365
local terms energy: -161.461109
where:
bonds (distance) C4'-P energy: -25.536
bonds (distance) P-C4' energy: -32.130
flat angles C4'-P-C4' energy: -32.469
flat angles P-C4'-P energy: -24.553
tors. eta vs tors. theta energy: -46.772
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: 4, replica: 5
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -514.027177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.027177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.352633 (E_RNA)
where:
Base-Base interactions energy: -352.368
where: short stacking energy: -147.574
Base-Backbone interact. energy: -0.243
local terms energy: -162.740911
where:
bonds (distance) C4'-P energy: -33.783
bonds (distance) P-C4' energy: -29.221
flat angles C4'-P-C4' energy: -34.278
flat angles P-C4'-P energy: -19.087
tors. eta vs tors. theta energy: -46.372
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -497.138077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.138077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.954194 (E_RNA)
where:
Base-Base interactions energy: -339.782
where: short stacking energy: -137.753
Base-Backbone interact. energy: -1.231
local terms energy: -156.941353
where:
bonds (distance) C4'-P energy: -29.230
bonds (distance) P-C4' energy: -29.381
flat angles C4'-P-C4' energy: -36.915
flat angles P-C4'-P energy: -17.994
tors. eta vs tors. theta energy: -43.422
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -482.727684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.727684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.116258 (E_RNA)
where:
Base-Base interactions energy: -335.650
where: short stacking energy: -141.348
Base-Backbone interact. energy: -0.203
local terms energy: -147.263126
where:
bonds (distance) C4'-P energy: -28.990
bonds (distance) P-C4' energy: -21.079
flat angles C4'-P-C4' energy: -31.544
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -45.493
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -483.392661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.392661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.546644 (E_RNA)
where:
Base-Base interactions energy: -334.758
where: short stacking energy: -128.097
Base-Backbone interact. energy: -0.226
local terms energy: -149.563344
where:
bonds (distance) C4'-P energy: -24.580
bonds (distance) P-C4' energy: -32.476
flat angles C4'-P-C4' energy: -37.067
flat angles P-C4'-P energy: -15.323
tors. eta vs tors. theta energy: -40.117
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -466.488810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.488810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.290379 (E_RNA)
where:
Base-Base interactions energy: -308.725
where: short stacking energy: -119.942
Base-Backbone interact. energy: 2.589
local terms energy: -161.154351
where:
bonds (distance) C4'-P energy: -33.155
bonds (distance) P-C4' energy: -31.376
flat angles C4'-P-C4' energy: -33.112
flat angles P-C4'-P energy: -27.349
tors. eta vs tors. theta energy: -36.162
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -447.780469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.780469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.334875 (E_RNA)
where:
Base-Base interactions energy: -313.455
where: short stacking energy: -114.340
Base-Backbone interact. energy: -0.484
local terms energy: -134.395798
where:
bonds (distance) C4'-P energy: -30.749
bonds (distance) P-C4' energy: -25.771
flat angles C4'-P-C4' energy: -28.304
flat angles P-C4'-P energy: -17.866
tors. eta vs tors. theta energy: -31.706
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -435.778280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.778280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.585717 (E_RNA)
where:
Base-Base interactions energy: -307.026
where: short stacking energy: -118.127
Base-Backbone interact. energy: -0.347
local terms energy: -129.212130
where:
bonds (distance) C4'-P energy: -27.474
bonds (distance) P-C4' energy: -17.610
flat angles C4'-P-C4' energy: -29.062
flat angles P-C4'-P energy: -18.081
tors. eta vs tors. theta energy: -36.984
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: 2
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -560.068294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.068294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.828400 (E_RNA)
where:
Base-Base interactions energy: -375.459
where: short stacking energy: -169.205
Base-Backbone interact. energy: -0.243
local terms energy: -185.126584
where:
bonds (distance) C4'-P energy: -39.965
bonds (distance) P-C4' energy: -38.460
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -24.091
tors. eta vs tors. theta energy: -50.855
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: 2, replica: 8
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -532.669374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.669374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.163713 (E_RNA)
where:
Base-Base interactions energy: -365.896
where: short stacking energy: -152.845
Base-Backbone interact. energy: 0.456
local terms energy: -167.723740
where:
bonds (distance) C4'-P energy: -32.700
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -36.768
flat angles P-C4'-P energy: -22.392
tors. eta vs tors. theta energy: -45.258
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: 5
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -523.694871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.694871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.114839 (E_RNA)
where:
Base-Base interactions energy: -365.662
where: short stacking energy: -132.058
Base-Backbone interact. energy: -0.191
local terms energy: -158.261282
where:
bonds (distance) C4'-P energy: -29.685
bonds (distance) P-C4' energy: -29.456
flat angles C4'-P-C4' energy: -36.028
flat angles P-C4'-P energy: -24.551
tors. eta vs tors. theta energy: -38.542
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -509.492567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.492567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.079887 (E_RNA)
where:
Base-Base interactions energy: -344.913
where: short stacking energy: -135.918
Base-Backbone interact. energy: -0.435
local terms energy: -164.731738
where:
bonds (distance) C4'-P energy: -33.048
bonds (distance) P-C4' energy: -28.736
flat angles C4'-P-C4' energy: -36.498
flat angles P-C4'-P energy: -24.543
tors. eta vs tors. theta energy: -41.906
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -508.299193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.299193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.488547 (E_RNA)
where:
Base-Base interactions energy: -345.187
where: short stacking energy: -146.065
Base-Backbone interact. energy: -0.226
local terms energy: -163.075912
where:
bonds (distance) C4'-P energy: -27.818
bonds (distance) P-C4' energy: -31.344
flat angles C4'-P-C4' energy: -35.311
flat angles P-C4'-P energy: -24.299
tors. eta vs tors. theta energy: -44.305
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -490.620009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.620009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.044205 (E_RNA)
where:
Base-Base interactions energy: -334.791
where: short stacking energy: -135.746
Base-Backbone interact. energy: -0.059
local terms energy: -156.193905
where:
bonds (distance) C4'-P energy: -32.426
bonds (distance) P-C4' energy: -31.438
flat angles C4'-P-C4' energy: -31.888
flat angles P-C4'-P energy: -21.236
tors. eta vs tors. theta energy: -39.205
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -487.260549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.260549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.662698 (E_RNA)
where:
Base-Base interactions energy: -331.329
where: short stacking energy: -139.499
Base-Backbone interact. energy: 0.324
local terms energy: -156.657372
where:
bonds (distance) C4'-P energy: -31.020
bonds (distance) P-C4' energy: -26.949
flat angles C4'-P-C4' energy: -32.897
flat angles P-C4'-P energy: -21.207
tors. eta vs tors. theta energy: -44.585
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: 8, replica: 3
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -461.776076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.776076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.604817 (E_RNA)
where:
Base-Base interactions energy: -315.767
where: short stacking energy: -117.934
Base-Backbone interact. energy: -0.519
local terms energy: -146.318168
where:
bonds (distance) C4'-P energy: -31.374
bonds (distance) P-C4' energy: -32.852
flat angles C4'-P-C4' energy: -30.722
flat angles P-C4'-P energy: -18.321
tors. eta vs tors. theta energy: -33.048
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -443.825296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.825296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.521454 (E_RNA)
where:
Base-Base interactions energy: -299.582
where: short stacking energy: -117.729
Base-Backbone interact. energy: 0.704
local terms energy: -147.643236
where:
bonds (distance) C4'-P energy: -30.915
bonds (distance) P-C4' energy: -28.852
flat angles C4'-P-C4' energy: -35.269
flat angles P-C4'-P energy: -14.199
tors. eta vs tors. theta energy: -38.408
Dist. restrs. and SS energy: 2.696 (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: 1
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -459.105369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.105369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.795718 (E_RNA)
where:
Base-Base interactions energy: -309.128
where: short stacking energy: -114.961
Base-Backbone interact. energy: 0.401
local terms energy: -151.068337
where:
bonds (distance) C4'-P energy: -35.618
bonds (distance) P-C4' energy: -33.668
flat angles C4'-P-C4' energy: -27.833
flat angles P-C4'-P energy: -16.319
tors. eta vs tors. theta energy: -37.630
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -558.814620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.814620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.257531 (E_RNA)
where:
Base-Base interactions energy: -376.080
where: short stacking energy: -164.934
Base-Backbone interact. energy: -0.047
local terms energy: -183.130607
where:
bonds (distance) C4'-P energy: -33.208
bonds (distance) P-C4' energy: -32.202
flat angles C4'-P-C4' energy: -37.124
flat angles P-C4'-P energy: -28.548
tors. eta vs tors. theta energy: -52.048
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: 2, replica: 5
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -525.889393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.889393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.440974 (E_RNA)
where:
Base-Base interactions energy: -354.885
where: short stacking energy: -145.754
Base-Backbone interact. energy: -0.394
local terms energy: -171.162333
where:
bonds (distance) C4'-P energy: -29.176
bonds (distance) P-C4' energy: -31.522
flat angles C4'-P-C4' energy: -40.330
flat angles P-C4'-P energy: -22.356
tors. eta vs tors. theta energy: -47.778
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -519.516981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.516981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.017479 (E_RNA)
where:
Base-Base interactions energy: -361.969
where: short stacking energy: -143.851
Base-Backbone interact. energy: -1.809
local terms energy: -156.239454
where:
bonds (distance) C4'-P energy: -31.973
bonds (distance) P-C4' energy: -23.743
flat angles C4'-P-C4' energy: -33.839
flat angles P-C4'-P energy: -23.229
tors. eta vs tors. theta energy: -43.455
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: 397
Temperature: 1.050000
Total energy: -506.242610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.242610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.732472 (E_RNA)
where:
Base-Base interactions energy: -346.740
where: short stacking energy: -145.829
Base-Backbone interact. energy: -0.227
local terms energy: -159.764951
where:
bonds (distance) C4'-P energy: -31.912
bonds (distance) P-C4' energy: -28.438
flat angles C4'-P-C4' energy: -37.889
flat angles P-C4'-P energy: -23.254
tors. eta vs tors. theta energy: -38.272
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: 4
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -510.261523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.261523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.868117 (E_RNA)
where:
Base-Base interactions energy: -350.793
where: short stacking energy: -143.803
Base-Backbone interact. energy: -0.465
local terms energy: -159.610769
where:
bonds (distance) C4'-P energy: -31.900
bonds (distance) P-C4' energy: -34.739
flat angles C4'-P-C4' energy: -32.886
flat angles P-C4'-P energy: -20.969
tors. eta vs tors. theta energy: -39.117
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -483.902398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.902398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.027716 (E_RNA)
where:
Base-Base interactions energy: -336.424
where: short stacking energy: -121.632
Base-Backbone interact. energy: -0.460
local terms energy: -147.143394
where:
bonds (distance) C4'-P energy: -17.872
bonds (distance) P-C4' energy: -31.177
flat angles C4'-P-C4' energy: -33.818
flat angles P-C4'-P energy: -22.808
tors. eta vs tors. theta energy: -41.469
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -498.146718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.146718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.331898 (E_RNA)
where:
Base-Base interactions energy: -336.996
where: short stacking energy: -142.261
Base-Backbone interact. energy: -1.375
local terms energy: -159.960576
where:
bonds (distance) C4'-P energy: -25.386
bonds (distance) P-C4' energy: -31.355
flat angles C4'-P-C4' energy: -29.807
flat angles P-C4'-P energy: -28.672
tors. eta vs tors. theta energy: -44.741
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: 9
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -468.524416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.524416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.503994 (E_RNA)
where:
Base-Base interactions energy: -321.079
where: short stacking energy: -127.832
Base-Backbone interact. energy: -0.223
local terms energy: -148.201517
where:
bonds (distance) C4'-P energy: -27.307
bonds (distance) P-C4' energy: -30.931
flat angles C4'-P-C4' energy: -34.763
flat angles P-C4'-P energy: -15.851
tors. eta vs tors. theta energy: -39.349
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: 9, replica: 3
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -433.914695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.914695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.539488 (E_RNA)
where:
Base-Base interactions energy: -304.647
where: short stacking energy: -117.666
Base-Backbone interact. energy: -0.332
local terms energy: -129.560713
where:
bonds (distance) C4'-P energy: -29.246
bonds (distance) P-C4' energy: -22.662
flat angles C4'-P-C4' energy: -31.188
flat angles P-C4'-P energy: -12.392
tors. eta vs tors. theta energy: -34.073
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -435.544962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.544962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.002937 (E_RNA)
where:
Base-Base interactions energy: -302.713
where: short stacking energy: -110.592
Base-Backbone interact. energy: 0.224
local terms energy: -133.513389
where:
bonds (distance) C4'-P energy: -17.417
bonds (distance) P-C4' energy: -32.519
flat angles C4'-P-C4' energy: -36.691
flat angles P-C4'-P energy: -12.374
tors. eta vs tors. theta energy: -34.512
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -535.547669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.547669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.157727 (E_RNA)
where:
Base-Base interactions energy: -358.501
where: short stacking energy: -140.293
Base-Backbone interact. energy: -1.121
local terms energy: -176.535464
where:
bonds (distance) C4'-P energy: -33.182
bonds (distance) P-C4' energy: -34.332
flat angles C4'-P-C4' energy: -33.464
flat angles P-C4'-P energy: -31.166
tors. eta vs tors. theta energy: -44.391
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -534.065287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.065287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.737726 (E_RNA)
where:
Base-Base interactions energy: -371.245
where: short stacking energy: -161.808
Base-Backbone interact. energy: -0.696
local terms energy: -162.796322
where:
bonds (distance) C4'-P energy: -37.651
bonds (distance) P-C4' energy: -29.577
flat angles C4'-P-C4' energy: -24.175
flat angles P-C4'-P energy: -23.869
tors. eta vs tors. theta energy: -47.524
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -527.630746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.630746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.741768 (E_RNA)
where:
Base-Base interactions energy: -356.872
where: short stacking energy: -160.028
Base-Backbone interact. energy: -0.270
local terms energy: -170.599722
where:
bonds (distance) C4'-P energy: -30.150
bonds (distance) P-C4' energy: -35.609
flat angles C4'-P-C4' energy: -40.085
flat angles P-C4'-P energy: -19.753
tors. eta vs tors. theta energy: -45.003
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: 4, replica: 8
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -514.640683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.640683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.865375 (E_RNA)
where:
Base-Base interactions energy: -362.601
where: short stacking energy: -157.040
Base-Backbone interact. energy: -0.398
local terms energy: -152.866438
where:
bonds (distance) C4'-P energy: -30.380
bonds (distance) P-C4' energy: -18.983
flat angles C4'-P-C4' energy: -32.054
flat angles P-C4'-P energy: -21.609
tors. eta vs tors. theta energy: -49.841
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -497.129670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.129670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.592225 (E_RNA)
where:
Base-Base interactions energy: -345.435
where: short stacking energy: -136.082
Base-Backbone interact. energy: -0.094
local terms energy: -152.062877
where:
bonds (distance) C4'-P energy: -37.488
bonds (distance) P-C4' energy: -33.502
flat angles C4'-P-C4' energy: -22.527
flat angles P-C4'-P energy: -17.792
tors. eta vs tors. theta energy: -40.754
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: 6
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -482.253953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.253953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.628377 (E_RNA)
where:
Base-Base interactions energy: -339.344
where: short stacking energy: -135.254
Base-Backbone interact. energy: -0.554
local terms energy: -143.730232
where:
bonds (distance) C4'-P energy: -25.094
bonds (distance) P-C4' energy: -29.022
flat angles C4'-P-C4' energy: -32.122
flat angles P-C4'-P energy: -21.678
tors. eta vs tors. theta energy: -35.814
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: 7, replica: 9
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -481.277041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.277041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.527587 (E_RNA)
where:
Base-Base interactions energy: -333.390
where: short stacking energy: -127.472
Base-Backbone interact. energy: -1.211
local terms energy: -146.927100
where:
bonds (distance) C4'-P energy: -23.704
bonds (distance) P-C4' energy: -24.080
flat angles C4'-P-C4' energy: -38.433
flat angles P-C4'-P energy: -20.045
tors. eta vs tors. theta energy: -40.666
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -453.799577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.799577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.886462 (E_RNA)
where:
Base-Base interactions energy: -305.599
where: short stacking energy: -116.990
Base-Backbone interact. energy: -1.124
local terms energy: -148.162670
where:
bonds (distance) C4'-P energy: -27.188
bonds (distance) P-C4' energy: -30.091
flat angles C4'-P-C4' energy: -34.261
flat angles P-C4'-P energy: -19.203
tors. eta vs tors. theta energy: -37.420
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -446.854139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.854139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.411675 (E_RNA)
where:
Base-Base interactions energy: -296.435
where: short stacking energy: -112.299
Base-Backbone interact. energy: -0.217
local terms energy: -150.759712
where:
bonds (distance) C4'-P energy: -27.691
bonds (distance) P-C4' energy: -34.005
flat angles C4'-P-C4' energy: -35.670
flat angles P-C4'-P energy: -17.151
tors. eta vs tors. theta energy: -36.242
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -421.921089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.921089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.419791 (E_RNA)
where:
Base-Base interactions energy: -298.372
where: short stacking energy: -113.835
Base-Backbone interact. energy: -0.435
local terms energy: -124.611980
where:
bonds (distance) C4'-P energy: -27.240
bonds (distance) P-C4' energy: -19.206
flat angles C4'-P-C4' energy: -31.367
flat angles P-C4'-P energy: -18.461
tors. eta vs tors. theta energy: -28.339
Dist. restrs. and SS energy: 1.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -548.425446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.425446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.315702 (E_RNA)
where:
Base-Base interactions energy: -369.788
where: short stacking energy: -154.544
Base-Backbone interact. energy: -0.505
local terms energy: -179.022494
where:
bonds (distance) C4'-P energy: -35.627
bonds (distance) P-C4' energy: -33.983
flat angles C4'-P-C4' energy: -34.142
flat angles P-C4'-P energy: -25.938
tors. eta vs tors. theta energy: -49.332
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: 2, replica: 2
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -544.974739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.974739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.370056 (E_RNA)
where:
Base-Base interactions energy: -371.260
where: short stacking energy: -161.661
Base-Backbone interact. energy: -0.416
local terms energy: -173.694031
where:
bonds (distance) C4'-P energy: -31.415
bonds (distance) P-C4' energy: -34.025
flat angles C4'-P-C4' energy: -33.423
flat angles P-C4'-P energy: -29.347
tors. eta vs tors. theta energy: -45.484
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -516.372610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.372610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.363493 (E_RNA)
where:
Base-Base interactions energy: -350.885
where: short stacking energy: -156.392
Base-Backbone interact. energy: -0.512
local terms energy: -165.966098
where:
bonds (distance) C4'-P energy: -32.908
bonds (distance) P-C4' energy: -32.343
flat angles C4'-P-C4' energy: -34.166
flat angles P-C4'-P energy: -20.903
tors. eta vs tors. theta energy: -45.646
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -507.539067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.539067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.740523 (E_RNA)
where:
Base-Base interactions energy: -351.841
where: short stacking energy: -152.859
Base-Backbone interact. energy: -0.560
local terms energy: -156.340228
where:
bonds (distance) C4'-P energy: -25.296
bonds (distance) P-C4' energy: -26.775
flat angles C4'-P-C4' energy: -37.913
flat angles P-C4'-P energy: -21.316
tors. eta vs tors. theta energy: -45.040
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: 5, replica: 8
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -515.161768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.161768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.748243 (E_RNA)
where:
Base-Base interactions energy: -352.684
where: short stacking energy: -153.936
Base-Backbone interact. energy: 0.387
local terms energy: -163.450974
where:
bonds (distance) C4'-P energy: -36.226
bonds (distance) P-C4' energy: -30.351
flat angles C4'-P-C4' energy: -31.906
flat angles P-C4'-P energy: -18.455
tors. eta vs tors. theta energy: -46.513
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -489.242345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.242345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.765196 (E_RNA)
where:
Base-Base interactions energy: -336.523
where: short stacking energy: -137.484
Base-Backbone interact. energy: -0.198
local terms energy: -153.044654
where:
bonds (distance) C4'-P energy: -25.892
bonds (distance) P-C4' energy: -29.457
flat angles C4'-P-C4' energy: -34.870
flat angles P-C4'-P energy: -20.037
tors. eta vs tors. theta energy: -42.787
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -472.736126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.736126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.448687 (E_RNA)
where:
Base-Base interactions energy: -335.622
where: short stacking energy: -143.505
Base-Backbone interact. energy: -0.338
local terms energy: -137.488347
where:
bonds (distance) C4'-P energy: -31.561
bonds (distance) P-C4' energy: -24.436
flat angles C4'-P-C4' energy: -31.302
flat angles P-C4'-P energy: -16.439
tors. eta vs tors. theta energy: -33.751
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -467.497984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.497984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.183657 (E_RNA)
where:
Base-Base interactions energy: -331.170
where: short stacking energy: -116.506
Base-Backbone interact. energy: -0.516
local terms energy: -136.497441
where:
bonds (distance) C4'-P energy: -30.375
bonds (distance) P-C4' energy: -24.545
flat angles C4'-P-C4' energy: -29.370
flat angles P-C4'-P energy: -14.445
tors. eta vs tors. theta energy: -37.763
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -469.009544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.009544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.560855 (E_RNA)
where:
Base-Base interactions energy: -322.824
where: short stacking energy: -123.712
Base-Backbone interact. energy: -0.047
local terms energy: -146.690274
where:
bonds (distance) C4'-P energy: -31.981
bonds (distance) P-C4' energy: -29.038
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -13.564
tors. eta vs tors. theta energy: -43.790
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -434.835390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.835390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.778258 (E_RNA)
where:
Base-Base interactions energy: -302.715
where: short stacking energy: -125.210
Base-Backbone interact. energy: -0.181
local terms energy: -132.882330
where:
bonds (distance) C4'-P energy: -21.120
bonds (distance) P-C4' energy: -28.453
flat angles C4'-P-C4' energy: -29.865
flat angles P-C4'-P energy: -17.480
tors. eta vs tors. theta energy: -35.964
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: 1, replica: 2
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -533.508184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.508184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.093152 (E_RNA)
where:
Base-Base interactions energy: -361.011
where: short stacking energy: -151.096
Base-Backbone interact. energy: -0.069
local terms energy: -173.013618
where:
bonds (distance) C4'-P energy: -37.120
bonds (distance) P-C4' energy: -29.400
flat angles C4'-P-C4' energy: -36.684
flat angles P-C4'-P energy: -24.900
tors. eta vs tors. theta energy: -44.909
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -543.010471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.010471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.493306 (E_RNA)
where:
Base-Base interactions energy: -374.346
where: short stacking energy: -162.110
Base-Backbone interact. energy: -1.147
local terms energy: -168.000271
where:
bonds (distance) C4'-P energy: -32.282
bonds (distance) P-C4' energy: -28.919
flat angles C4'-P-C4' energy: -36.675
flat angles P-C4'-P energy: -23.274
tors. eta vs tors. theta energy: -46.850
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -524.225787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.225787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.519081 (E_RNA)
where:
Base-Base interactions energy: -352.074
where: short stacking energy: -151.845
Base-Backbone interact. energy: -0.044
local terms energy: -172.400347
where:
bonds (distance) C4'-P energy: -36.490
bonds (distance) P-C4' energy: -28.443
flat angles C4'-P-C4' energy: -36.375
flat angles P-C4'-P energy: -22.252
tors. eta vs tors. theta energy: -48.840
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: 4, replica: 10
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -512.635134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.635134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.883344 (E_RNA)
where:
Base-Base interactions energy: -344.900
where: short stacking energy: -137.558
Base-Backbone interact. energy: -0.285
local terms energy: -167.697903
where:
bonds (distance) C4'-P energy: -31.600
bonds (distance) P-C4' energy: -35.519
flat angles C4'-P-C4' energy: -31.490
flat angles P-C4'-P energy: -28.978
tors. eta vs tors. theta energy: -40.111
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: 8
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -510.968911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.968911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.496567 (E_RNA)
where:
Base-Base interactions energy: -355.535
where: short stacking energy: -140.747
Base-Backbone interact. energy: -0.165
local terms energy: -155.797016
where:
bonds (distance) C4'-P energy: -36.275
bonds (distance) P-C4' energy: -27.529
flat angles C4'-P-C4' energy: -23.100
flat angles P-C4'-P energy: -24.147
tors. eta vs tors. theta energy: -44.745
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -489.100688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.100688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.607556 (E_RNA)
where:
Base-Base interactions energy: -337.059
where: short stacking energy: -135.369
Base-Backbone interact. energy: 0.303
local terms energy: -152.851918
where:
bonds (distance) C4'-P energy: -27.165
bonds (distance) P-C4' energy: -30.247
flat angles C4'-P-C4' energy: -30.227
flat angles P-C4'-P energy: -24.261
tors. eta vs tors. theta energy: -40.954
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: 1
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -499.067581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.869796 (E_RNA)
where:
Base-Base interactions energy: -344.402
where: short stacking energy: -152.308
Base-Backbone interact. energy: -0.314
local terms energy: -155.153291
where:
bonds (distance) C4'-P energy: -33.131
bonds (distance) P-C4' energy: -30.269
flat angles C4'-P-C4' energy: -36.456
flat angles P-C4'-P energy: -17.618
tors. eta vs tors. theta energy: -37.680
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: 8, replica: 6
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -484.398316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.398316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.091013 (E_RNA)
where:
Base-Base interactions energy: -330.677
where: short stacking energy: -137.273
Base-Backbone interact. energy: -0.970
local terms energy: -153.444275
where:
bonds (distance) C4'-P energy: -24.558
bonds (distance) P-C4' energy: -30.873
flat angles C4'-P-C4' energy: -35.983
flat angles P-C4'-P energy: -21.174
tors. eta vs tors. theta energy: -40.855
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -439.161149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.161149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.962764 (E_RNA)
where:
Base-Base interactions energy: -302.283
where: short stacking energy: -122.809
Base-Backbone interact. energy: -0.091
local terms energy: -137.589238
where:
bonds (distance) C4'-P energy: -30.170
bonds (distance) P-C4' energy: -18.401
flat angles C4'-P-C4' energy: -32.661
flat angles P-C4'-P energy: -16.502
tors. eta vs tors. theta energy: -39.856
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -421.082226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.082226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.322713 (E_RNA)
where:
Base-Base interactions energy: -277.777
where: short stacking energy: -115.197
Base-Backbone interact. energy: -0.253
local terms energy: -144.292845
where:
bonds (distance) C4'-P energy: -24.696
bonds (distance) P-C4' energy: -28.453
flat angles C4'-P-C4' energy: -32.194
flat angles P-C4'-P energy: -20.410
tors. eta vs tors. theta energy: -38.540
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -539.408168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.408168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.725092 (E_RNA)
where:
Base-Base interactions energy: -354.534
where: short stacking energy: -153.025
Base-Backbone interact. energy: -0.138
local terms energy: -185.053543
where:
bonds (distance) C4'-P energy: -29.757
bonds (distance) P-C4' energy: -37.658
flat angles C4'-P-C4' energy: -36.661
flat angles P-C4'-P energy: -33.319
tors. eta vs tors. theta energy: -47.659
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: 401
Temperature: 0.950000
Total energy: -526.546890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.546890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.392532 (E_RNA)
where:
Base-Base interactions energy: -358.810
where: short stacking energy: -149.195
Base-Backbone interact. energy: -0.753
local terms energy: -167.829593
where:
bonds (distance) C4'-P energy: -36.681
bonds (distance) P-C4' energy: -33.943
flat angles C4'-P-C4' energy: -37.811
flat angles P-C4'-P energy: -11.540
tors. eta vs tors. theta energy: -47.854
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -519.953201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.953201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.386582 (E_RNA)
where:
Base-Base interactions energy: -344.596
where: short stacking energy: -151.754
Base-Backbone interact. energy: -0.849
local terms energy: -174.941345
where:
bonds (distance) C4'-P energy: -32.054
bonds (distance) P-C4' energy: -33.035
flat angles C4'-P-C4' energy: -37.098
flat angles P-C4'-P energy: -25.700
tors. eta vs tors. theta energy: -47.054
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -532.950248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.950248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.292496 (E_RNA)
where:
Base-Base interactions energy: -367.475
where: short stacking energy: -156.008
Base-Backbone interact. energy: 2.782
local terms energy: -168.599339
where:
bonds (distance) C4'-P energy: -30.716
bonds (distance) P-C4' energy: -32.574
flat angles C4'-P-C4' energy: -38.234
flat angles P-C4'-P energy: -24.389
tors. eta vs tors. theta energy: -42.688
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -515.409297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.409297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.511394 (E_RNA)
where:
Base-Base interactions energy: -349.939
where: short stacking energy: -139.412
Base-Backbone interact. energy: -0.579
local terms energy: -164.993350
where:
bonds (distance) C4'-P energy: -33.344
bonds (distance) P-C4' energy: -26.092
flat angles C4'-P-C4' energy: -36.311
flat angles P-C4'-P energy: -25.333
tors. eta vs tors. theta energy: -43.914
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: 6, replica: 1
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -482.381341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.381341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.812901 (E_RNA)
where:
Base-Base interactions energy: -324.529
where: short stacking energy: -134.727
Base-Backbone interact. energy: -1.170
local terms energy: -158.113808
where:
bonds (distance) C4'-P energy: -30.322
bonds (distance) P-C4' energy: -29.210
flat angles C4'-P-C4' energy: -33.645
flat angles P-C4'-P energy: -27.649
tors. eta vs tors. theta energy: -37.287
Dist. restrs. and SS energy: 1.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -466.387249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.387249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.184354 (E_RNA)
where:
Base-Base interactions energy: -317.839
where: short stacking energy: -117.814
Base-Backbone interact. energy: -0.217
local terms energy: -149.128826
where:
bonds (distance) C4'-P energy: -32.682
bonds (distance) P-C4' energy: -32.422
flat angles C4'-P-C4' energy: -29.103
flat angles P-C4'-P energy: -16.305
tors. eta vs tors. theta energy: -38.616
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -473.718421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.718421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.241818 (E_RNA)
where:
Base-Base interactions energy: -331.055
where: short stacking energy: -137.283
Base-Backbone interact. energy: 0.900
local terms energy: -144.086850
where:
bonds (distance) C4'-P energy: -27.242
bonds (distance) P-C4' energy: -18.184
flat angles C4'-P-C4' energy: -29.806
flat angles P-C4'-P energy: -25.146
tors. eta vs tors. theta energy: -43.708
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: 6
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -456.954686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.954686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.942500 (E_RNA)
where:
Base-Base interactions energy: -331.108
where: short stacking energy: -131.013
Base-Backbone interact. energy: 0.300
local terms energy: -127.135192
where:
bonds (distance) C4'-P energy: -25.462
bonds (distance) P-C4' energy: -18.972
flat angles C4'-P-C4' energy: -32.175
flat angles P-C4'-P energy: -16.170
tors. eta vs tors. theta energy: -34.356
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -433.320317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.320317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.433470 (E_RNA)
where:
Base-Base interactions energy: -310.853
where: short stacking energy: -122.670
Base-Backbone interact. energy: 3.038
local terms energy: -126.617963
where:
bonds (distance) C4'-P energy: -23.938
bonds (distance) P-C4' energy: -22.498
flat angles C4'-P-C4' energy: -26.369
flat angles P-C4'-P energy: -20.544
tors. eta vs tors. theta energy: -33.269
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -535.514043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.514043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.206856 (E_RNA)
where:
Base-Base interactions energy: -369.528
where: short stacking energy: -156.553
Base-Backbone interact. energy: -0.486
local terms energy: -166.192537
where:
bonds (distance) C4'-P energy: -33.329
bonds (distance) P-C4' energy: -26.764
flat angles C4'-P-C4' energy: -35.893
flat angles P-C4'-P energy: -25.448
tors. eta vs tors. theta energy: -44.759
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: 2, replica: 5
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -529.891261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.891261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.820180 (E_RNA)
where:
Base-Base interactions energy: -354.113
where: short stacking energy: -157.043
Base-Backbone interact. energy: -0.392
local terms energy: -176.315439
where:
bonds (distance) C4'-P energy: -31.308
bonds (distance) P-C4' energy: -33.294
flat angles C4'-P-C4' energy: -39.950
flat angles P-C4'-P energy: -25.170
tors. eta vs tors. theta energy: -46.593
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -528.734378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.734378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.720592 (E_RNA)
where:
Base-Base interactions energy: -365.559
where: short stacking energy: -146.905
Base-Backbone interact. energy: 0.258
local terms energy: -164.420370
where:
bonds (distance) C4'-P energy: -30.475
bonds (distance) P-C4' energy: -27.234
flat angles C4'-P-C4' energy: -34.008
flat angles P-C4'-P energy: -26.110
tors. eta vs tors. theta energy: -46.594
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -520.584600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.584600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.590470 (E_RNA)
where:
Base-Base interactions energy: -344.394
where: short stacking energy: -146.558
Base-Backbone interact. energy: -0.056
local terms energy: -177.140800
where:
bonds (distance) C4'-P energy: -35.232
bonds (distance) P-C4' energy: -32.610
flat angles C4'-P-C4' energy: -36.774
flat angles P-C4'-P energy: -26.538
tors. eta vs tors. theta energy: -45.986
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: 1
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -493.733790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.733790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.575882 (E_RNA)
where:
Base-Base interactions energy: -339.051
where: short stacking energy: -137.785
Base-Backbone interact. energy: -0.251
local terms energy: -155.273659
where:
bonds (distance) C4'-P energy: -31.392
bonds (distance) P-C4' energy: -32.588
flat angles C4'-P-C4' energy: -33.372
flat angles P-C4'-P energy: -19.262
tors. eta vs tors. theta energy: -38.658
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -480.991098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.991098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.356196 (E_RNA)
where:
Base-Base interactions energy: -330.314
where: short stacking energy: -131.198
Base-Backbone interact. energy: -0.609
local terms energy: -150.433664
where:
bonds (distance) C4'-P energy: -34.194
bonds (distance) P-C4' energy: -27.735
flat angles C4'-P-C4' energy: -35.714
flat angles P-C4'-P energy: -16.403
tors. eta vs tors. theta energy: -36.387
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: 402
Temperature: 1.200000
Total energy: -482.195732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.195732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.307478 (E_RNA)
where:
Base-Base interactions energy: -335.355
where: short stacking energy: -140.683
Base-Backbone interact. energy: 2.792
local terms energy: -150.743990
where:
bonds (distance) C4'-P energy: -34.521
bonds (distance) P-C4' energy: -27.137
flat angles C4'-P-C4' energy: -26.821
flat angles P-C4'-P energy: -20.415
tors. eta vs tors. theta energy: -41.851
Dist. restrs. and SS energy: 1.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -475.663351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.663351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.976212 (E_RNA)
where:
Base-Base interactions energy: -325.752
where: short stacking energy: -126.766
Base-Backbone interact. energy: -0.102
local terms energy: -150.122118
where:
bonds (distance) C4'-P energy: -24.988
bonds (distance) P-C4' energy: -31.924
flat angles C4'-P-C4' energy: -26.302
flat angles P-C4'-P energy: -25.709
tors. eta vs tors. theta energy: -41.199
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: 9, replica: 3
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -441.353395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.353395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.229200 (E_RNA)
where:
Base-Base interactions energy: -312.504
where: short stacking energy: -123.402
Base-Backbone interact. energy: 1.613
local terms energy: -131.337970
where:
bonds (distance) C4'-P energy: -24.638
bonds (distance) P-C4' energy: -34.194
flat angles C4'-P-C4' energy: -17.196
flat angles P-C4'-P energy: -21.655
tors. eta vs tors. theta energy: -33.655
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -429.297139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.297139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.572086 (E_RNA)
where:
Base-Base interactions energy: -298.588
where: short stacking energy: -116.742
Base-Backbone interact. energy: -0.512
local terms energy: -131.471706
where:
bonds (distance) C4'-P energy: -24.944
bonds (distance) P-C4' energy: -30.169
flat angles C4'-P-C4' energy: -30.828
flat angles P-C4'-P energy: -14.037
tors. eta vs tors. theta energy: -31.493
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: 2
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -542.357582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.357582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.912163 (E_RNA)
where:
Base-Base interactions energy: -356.598
where: short stacking energy: -150.597
Base-Backbone interact. energy: -0.420
local terms energy: -185.894398
where:
bonds (distance) C4'-P energy: -37.575
bonds (distance) P-C4' energy: -38.646
flat angles C4'-P-C4' energy: -37.407
flat angles P-C4'-P energy: -22.361
tors. eta vs tors. theta energy: -49.905
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: 2, replica: 8
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -548.021605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.021605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.460947 (E_RNA)
where:
Base-Base interactions energy: -377.136
where: short stacking energy: -149.378
Base-Backbone interact. energy: -0.901
local terms energy: -170.424673
where:
bonds (distance) C4'-P energy: -32.754
bonds (distance) P-C4' energy: -35.970
flat angles C4'-P-C4' energy: -36.677
flat angles P-C4'-P energy: -22.668
tors. eta vs tors. theta energy: -42.355
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -519.751537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.751537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.296871 (E_RNA)
where:
Base-Base interactions energy: -359.356
where: short stacking energy: -157.080
Base-Backbone interact. energy: -0.380
local terms energy: -160.561505
where:
bonds (distance) C4'-P energy: -30.811
bonds (distance) P-C4' energy: -29.692
flat angles C4'-P-C4' energy: -32.224
flat angles P-C4'-P energy: -23.987
tors. eta vs tors. theta energy: -43.847
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: 403
Temperature: 1.050000
Total energy: -512.117763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.117763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.212310 (E_RNA)
where:
Base-Base interactions energy: -346.655
where: short stacking energy: -139.561
Base-Backbone interact. energy: -1.191
local terms energy: -164.366007
where:
bonds (distance) C4'-P energy: -31.139
bonds (distance) P-C4' energy: -26.644
flat angles C4'-P-C4' energy: -34.549
flat angles P-C4'-P energy: -28.803
tors. eta vs tors. theta energy: -43.231
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -521.718828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.718828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.365950 (E_RNA)
where:
Base-Base interactions energy: -359.300
where: short stacking energy: -154.723
Base-Backbone interact. energy: -0.345
local terms energy: -162.720943
where:
bonds (distance) C4'-P energy: -35.245
bonds (distance) P-C4' energy: -34.919
flat angles C4'-P-C4' energy: -31.994
flat angles P-C4'-P energy: -19.512
tors. eta vs tors. theta energy: -41.051
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -487.420459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.420459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.079019 (E_RNA)
where:
Base-Base interactions energy: -336.380
where: short stacking energy: -136.064
Base-Backbone interact. energy: 0.406
local terms energy: -152.104961
where:
bonds (distance) C4'-P energy: -28.048
bonds (distance) P-C4' energy: -28.311
flat angles C4'-P-C4' energy: -30.174
flat angles P-C4'-P energy: -22.409
tors. eta vs tors. theta energy: -43.163
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: 9
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -479.232128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.232128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.048863 (E_RNA)
where:
Base-Base interactions energy: -327.764
where: short stacking energy: -133.836
Base-Backbone interact. energy: -0.078
local terms energy: -152.207124
where:
bonds (distance) C4'-P energy: -27.347
bonds (distance) P-C4' energy: -27.332
flat angles C4'-P-C4' energy: -28.059
flat angles P-C4'-P energy: -27.218
tors. eta vs tors. theta energy: -42.251
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -462.547804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.547804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.342312 (E_RNA)
where:
Base-Base interactions energy: -316.695
where: short stacking energy: -129.978
Base-Backbone interact. energy: -0.480
local terms energy: -146.167486
where:
bonds (distance) C4'-P energy: -28.685
bonds (distance) P-C4' energy: -29.456
flat angles C4'-P-C4' energy: -30.094
flat angles P-C4'-P energy: -22.175
tors. eta vs tors. theta energy: -35.758
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: 7
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -456.515413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.515413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.917296 (E_RNA)
where:
Base-Base interactions energy: -302.988
where: short stacking energy: -118.685
Base-Backbone interact. energy: -0.254
local terms energy: -153.675178
where:
bonds (distance) C4'-P energy: -28.966
bonds (distance) P-C4' energy: -33.120
flat angles C4'-P-C4' energy: -34.405
flat angles P-C4'-P energy: -16.016
tors. eta vs tors. theta energy: -41.167
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -437.193463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.193463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.307402 (E_RNA)
where:
Base-Base interactions energy: -303.423
where: short stacking energy: -122.163
Base-Backbone interact. energy: -0.292
local terms energy: -136.592698
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -26.080
flat angles C4'-P-C4' energy: -31.111
flat angles P-C4'-P energy: -8.068
tors. eta vs tors. theta energy: -41.546
Dist. restrs. and SS energy: 3.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -560.138928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.138928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.388227 (E_RNA)
where:
Base-Base interactions energy: -383.773
where: short stacking energy: -157.516
Base-Backbone interact. energy: -0.475
local terms energy: -176.140193
where:
bonds (distance) C4'-P energy: -29.353
bonds (distance) P-C4' energy: -36.822
flat angles C4'-P-C4' energy: -32.965
flat angles P-C4'-P energy: -30.104
tors. eta vs tors. theta energy: -46.896
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: 2
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -535.277269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.277269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.431477 (E_RNA)
where:
Base-Base interactions energy: -360.406
where: short stacking energy: -153.502
Base-Backbone interact. energy: -0.274
local terms energy: -174.751482
where:
bonds (distance) C4'-P energy: -34.412
bonds (distance) P-C4' energy: -31.395
flat angles C4'-P-C4' energy: -36.410
flat angles P-C4'-P energy: -23.791
tors. eta vs tors. theta energy: -48.744
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: 404
Temperature: 1.000000
Total energy: -557.129954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.129954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.832873 (E_RNA)
where:
Base-Base interactions energy: -402.998
where: short stacking energy: -169.212
Base-Backbone interact. energy: -0.214
local terms energy: -154.621022
where:
bonds (distance) C4'-P energy: -26.203
bonds (distance) P-C4' energy: -28.119
flat angles C4'-P-C4' energy: -28.671
flat angles P-C4'-P energy: -24.294
tors. eta vs tors. theta energy: -47.333
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -499.624472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.624472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.165976 (E_RNA)
where:
Base-Base interactions energy: -349.360
where: short stacking energy: -146.108
Base-Backbone interact. energy: -0.180
local terms energy: -151.626474
where:
bonds (distance) C4'-P energy: -21.010
bonds (distance) P-C4' energy: -34.746
flat angles C4'-P-C4' energy: -36.321
flat angles P-C4'-P energy: -19.091
tors. eta vs tors. theta energy: -40.458
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -525.381403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.381403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.263206 (E_RNA)
where:
Base-Base interactions energy: -362.588
where: short stacking energy: -150.999
Base-Backbone interact. energy: -0.412
local terms energy: -163.262987
where:
bonds (distance) C4'-P energy: -32.044
bonds (distance) P-C4' energy: -25.944
flat angles C4'-P-C4' energy: -32.528
flat angles P-C4'-P energy: -23.277
tors. eta vs tors. theta energy: -49.470
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -484.815070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.815070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.212435 (E_RNA)
where:
Base-Base interactions energy: -334.890
where: short stacking energy: -142.795
Base-Backbone interact. energy: -0.274
local terms energy: -151.048094
where:
bonds (distance) C4'-P energy: -24.941
bonds (distance) P-C4' energy: -41.865
flat angles C4'-P-C4' energy: -22.801
flat angles P-C4'-P energy: -21.225
tors. eta vs tors. theta energy: -40.216
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: 7, replica: 3
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -486.788152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.788152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.282827 (E_RNA)
where:
Base-Base interactions energy: -335.684
where: short stacking energy: -129.586
Base-Backbone interact. energy: -0.880
local terms energy: -150.719121
where:
bonds (distance) C4'-P energy: -31.870
bonds (distance) P-C4' energy: -29.645
flat angles C4'-P-C4' energy: -32.050
flat angles P-C4'-P energy: -13.620
tors. eta vs tors. theta energy: -43.534
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -463.690205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.690205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.860957 (E_RNA)
where:
Base-Base interactions energy: -308.710
where: short stacking energy: -123.960
Base-Backbone interact. energy: -0.035
local terms energy: -156.116452
where:
bonds (distance) C4'-P energy: -31.905
bonds (distance) P-C4' energy: -27.616
flat angles C4'-P-C4' energy: -30.150
flat angles P-C4'-P energy: -24.178
tors. eta vs tors. theta energy: -42.268
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -443.553674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.553674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.639145 (E_RNA)
where:
Base-Base interactions energy: -314.603
where: short stacking energy: -115.893
Base-Backbone interact. energy: 0.659
local terms energy: -130.694990
where:
bonds (distance) C4'-P energy: -28.709
bonds (distance) P-C4' energy: -25.482
flat angles C4'-P-C4' energy: -31.426
flat angles P-C4'-P energy: -12.704
tors. eta vs tors. theta energy: -32.375
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -437.149980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.149980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.246692 (E_RNA)
where:
Base-Base interactions energy: -310.150
where: short stacking energy: -124.076
Base-Backbone interact. energy: 2.540
local terms energy: -130.636152
where:
bonds (distance) C4'-P energy: -14.610
bonds (distance) P-C4' energy: -31.986
flat angles C4'-P-C4' energy: -30.193
flat angles P-C4'-P energy: -21.172
tors. eta vs tors. theta energy: -32.674
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -571.569541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.569541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.068247 (E_RNA)
where:
Base-Base interactions energy: -389.854
where: short stacking energy: -164.952
Base-Backbone interact. energy: -0.880
local terms energy: -181.335070
where:
bonds (distance) C4'-P energy: -36.363
bonds (distance) P-C4' energy: -37.730
flat angles C4'-P-C4' energy: -36.529
flat angles P-C4'-P energy: -22.184
tors. eta vs tors. theta energy: -48.529
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -569.766698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.766698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.765079 (E_RNA)
where:
Base-Base interactions energy: -393.991
where: short stacking energy: -163.116
Base-Backbone interact. energy: -0.215
local terms energy: -176.559574
where:
bonds (distance) C4'-P energy: -31.298
bonds (distance) P-C4' energy: -35.713
flat angles C4'-P-C4' energy: -37.508
flat angles P-C4'-P energy: -22.096
tors. eta vs tors. theta energy: -49.944
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: 3, replica: 2
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -511.957065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.957065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.158842 (E_RNA)
where:
Base-Base interactions energy: -341.586
where: short stacking energy: -141.017
Base-Backbone interact. energy: -0.232
local terms energy: -170.340582
where:
bonds (distance) C4'-P energy: -35.511
bonds (distance) P-C4' energy: -34.099
flat angles C4'-P-C4' energy: -33.768
flat angles P-C4'-P energy: -19.700
tors. eta vs tors. theta energy: -47.262
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -523.192596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.192596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.829964 (E_RNA)
where:
Base-Base interactions energy: -368.057
where: short stacking energy: -153.050
Base-Backbone interact. energy: -1.197
local terms energy: -154.576296
where:
bonds (distance) C4'-P energy: -34.571
bonds (distance) P-C4' energy: -29.401
flat angles C4'-P-C4' energy: -25.926
flat angles P-C4'-P energy: -17.417
tors. eta vs tors. theta energy: -47.260
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: 5, replica: 5
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -516.447502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.447502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.607318 (E_RNA)
where:
Base-Base interactions energy: -349.099
where: short stacking energy: -145.468
Base-Backbone interact. energy: -1.182
local terms energy: -166.326432
where:
bonds (distance) C4'-P energy: -24.997
bonds (distance) P-C4' energy: -38.403
flat angles C4'-P-C4' energy: -36.976
flat angles P-C4'-P energy: -19.158
tors. eta vs tors. theta energy: -46.793
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: 405
Temperature: 1.150000
Total energy: -478.315999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.315999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.981857 (E_RNA)
where:
Base-Base interactions energy: -322.911
where: short stacking energy: -136.946
Base-Backbone interact. energy: -1.267
local terms energy: -154.803578
where:
bonds (distance) C4'-P energy: -29.636
bonds (distance) P-C4' energy: -36.428
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -17.503
tors. eta vs tors. theta energy: -40.003
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -477.903079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.903079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.384077 (E_RNA)
where:
Base-Base interactions energy: -332.075
where: short stacking energy: -125.563
Base-Backbone interact. energy: -0.038
local terms energy: -146.270590
where:
bonds (distance) C4'-P energy: -25.277
bonds (distance) P-C4' energy: -33.089
flat angles C4'-P-C4' energy: -37.014
flat angles P-C4'-P energy: -11.789
tors. eta vs tors. theta energy: -39.102
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -462.973377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.973377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.343170 (E_RNA)
where:
Base-Base interactions energy: -325.281
where: short stacking energy: -127.322
Base-Backbone interact. energy: -0.085
local terms energy: -137.977204
where:
bonds (distance) C4'-P energy: -29.182
bonds (distance) P-C4' energy: -20.586
flat angles C4'-P-C4' energy: -29.557
flat angles P-C4'-P energy: -20.500
tors. eta vs tors. theta energy: -38.152
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -454.175163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.175163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.828236 (E_RNA)
where:
Base-Base interactions energy: -314.452
where: short stacking energy: -125.145
Base-Backbone interact. energy: 5.576
local terms energy: -145.951537
where:
bonds (distance) C4'-P energy: -25.871
bonds (distance) P-C4' energy: -28.428
flat angles C4'-P-C4' energy: -30.378
flat angles P-C4'-P energy: -17.526
tors. eta vs tors. theta energy: -43.749
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: 6
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -430.455711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.455711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.399940 (E_RNA)
where:
Base-Base interactions energy: -311.740
where: short stacking energy: -131.013
Base-Backbone interact. energy: 2.029
local terms energy: -121.688321
where:
bonds (distance) C4'-P energy: -28.712
bonds (distance) P-C4' energy: -21.518
flat angles C4'-P-C4' energy: -22.820
flat angles P-C4'-P energy: -9.922
tors. eta vs tors. theta energy: -38.716
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -567.758392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.758392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.337068 (E_RNA)
where:
Base-Base interactions energy: -407.039
where: short stacking energy: -155.853
Base-Backbone interact. energy: -0.653
local terms energy: -160.645340
where:
bonds (distance) C4'-P energy: -30.899
bonds (distance) P-C4' energy: -30.505
flat angles C4'-P-C4' energy: -33.256
flat angles P-C4'-P energy: -24.364
tors. eta vs tors. theta energy: -41.622
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: 4
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -550.650891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.650891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.996745 (E_RNA)
where:
Base-Base interactions energy: -380.585
where: short stacking energy: -154.680
Base-Backbone interact. energy: -0.924
local terms energy: -169.487794
where:
bonds (distance) C4'-P energy: -28.558
bonds (distance) P-C4' energy: -36.340
flat angles C4'-P-C4' energy: -34.290
flat angles P-C4'-P energy: -25.350
tors. eta vs tors. theta energy: -44.949
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -542.961343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.961343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.568165 (E_RNA)
where:
Base-Base interactions energy: -365.417
where: short stacking energy: -149.688
Base-Backbone interact. energy: -0.545
local terms energy: -177.605529
where:
bonds (distance) C4'-P energy: -34.143
bonds (distance) P-C4' energy: -35.409
flat angles C4'-P-C4' energy: -31.507
flat angles P-C4'-P energy: -28.280
tors. eta vs tors. theta energy: -48.267
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: 2
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -507.273879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.273879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.416110 (E_RNA)
where:
Base-Base interactions energy: -346.300
where: short stacking energy: -146.137
Base-Backbone interact. energy: -0.175
local terms energy: -160.940716
where:
bonds (distance) C4'-P energy: -31.933
bonds (distance) P-C4' energy: -29.000
flat angles C4'-P-C4' energy: -32.518
flat angles P-C4'-P energy: -23.300
tors. eta vs tors. theta energy: -44.190
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: 5
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -505.309978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.309978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.376555 (E_RNA)
where:
Base-Base interactions energy: -341.753
where: short stacking energy: -142.466
Base-Backbone interact. energy: 3.531
local terms energy: -167.155136
where:
bonds (distance) C4'-P energy: -28.625
bonds (distance) P-C4' energy: -36.148
flat angles C4'-P-C4' energy: -34.372
flat angles P-C4'-P energy: -24.597
tors. eta vs tors. theta energy: -43.413
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: 3
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -477.967818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.967818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.993511 (E_RNA)
where:
Base-Base interactions energy: -324.287
where: short stacking energy: -138.037
Base-Backbone interact. energy: -0.606
local terms energy: -154.100393
where:
bonds (distance) C4'-P energy: -28.360
bonds (distance) P-C4' energy: -29.178
flat angles C4'-P-C4' energy: -30.656
flat angles P-C4'-P energy: -24.139
tors. eta vs tors. theta energy: -41.767
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -462.522532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.522532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.222725 (E_RNA)
where:
Base-Base interactions energy: -307.371
where: short stacking energy: -124.491
Base-Backbone interact. energy: -0.380
local terms energy: -155.472298
where:
bonds (distance) C4'-P energy: -31.643
bonds (distance) P-C4' energy: -30.905
flat angles C4'-P-C4' energy: -31.525
flat angles P-C4'-P energy: -27.313
tors. eta vs tors. theta energy: -34.087
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: 1
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -475.810910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.810910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.479790 (E_RNA)
where:
Base-Base interactions energy: -311.884
where: short stacking energy: -119.990
Base-Backbone interact. energy: 0.577
local terms energy: -165.172547
where:
bonds (distance) C4'-P energy: -32.157
bonds (distance) P-C4' energy: -35.974
flat angles C4'-P-C4' energy: -39.059
flat angles P-C4'-P energy: -18.141
tors. eta vs tors. theta energy: -39.842
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -454.564046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.564046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.029059 (E_RNA)
where:
Base-Base interactions energy: -316.704
where: short stacking energy: -129.571
Base-Backbone interact. energy: -1.095
local terms energy: -137.229597
where:
bonds (distance) C4'-P energy: -22.080
bonds (distance) P-C4' energy: -29.669
flat angles C4'-P-C4' energy: -31.762
flat angles P-C4'-P energy: -16.843
tors. eta vs tors. theta energy: -36.875
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: 10, replica: 6
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -456.728734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.728734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.500788 (E_RNA)
where:
Base-Base interactions energy: -315.543
where: short stacking energy: -127.095
Base-Backbone interact. energy: -0.738
local terms energy: -141.219669
where:
bonds (distance) C4'-P energy: -23.607
bonds (distance) P-C4' energy: -29.392
flat angles C4'-P-C4' energy: -28.479
flat angles P-C4'-P energy: -24.404
tors. eta vs tors. theta energy: -35.338
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: 1, replica: 8
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -568.252475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.252475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.054362 (E_RNA)
where:
Base-Base interactions energy: -397.211
where: short stacking energy: -155.318
Base-Backbone interact. energy: -0.667
local terms energy: -171.176043
where:
bonds (distance) C4'-P energy: -32.356
bonds (distance) P-C4' energy: -33.887
flat angles C4'-P-C4' energy: -34.826
flat angles P-C4'-P energy: -23.578
tors. eta vs tors. theta energy: -46.530
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: 10
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -552.423897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.423897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.930353 (E_RNA)
where:
Base-Base interactions energy: -383.306
where: short stacking energy: -150.557
Base-Backbone interact. energy: -0.836
local terms energy: -168.789099
where:
bonds (distance) C4'-P energy: -33.085
bonds (distance) P-C4' energy: -35.113
flat angles C4'-P-C4' energy: -31.390
flat angles P-C4'-P energy: -19.604
tors. eta vs tors. theta energy: -49.598
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: 4
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -521.893421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.893421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.492175 (E_RNA)
where:
Base-Base interactions energy: -360.299
where: short stacking energy: -157.421
Base-Backbone interact. energy: -0.309
local terms energy: -161.884737
where:
bonds (distance) C4'-P energy: -32.959
bonds (distance) P-C4' energy: -31.975
flat angles C4'-P-C4' energy: -29.983
flat angles P-C4'-P energy: -21.373
tors. eta vs tors. theta energy: -45.594
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: 4, replica: 2
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -506.092375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.092375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.446112 (E_RNA)
where:
Base-Base interactions energy: -346.313
where: short stacking energy: -145.116
Base-Backbone interact. energy: 0.671
local terms energy: -160.804857
where:
bonds (distance) C4'-P energy: -34.743
bonds (distance) P-C4' energy: -23.428
flat angles C4'-P-C4' energy: -34.785
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -44.673
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -500.798083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.798083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.993012 (E_RNA)
where:
Base-Base interactions energy: -339.188
where: short stacking energy: -137.052
Base-Backbone interact. energy: -1.512
local terms energy: -160.293123
where:
bonds (distance) C4'-P energy: -30.795
bonds (distance) P-C4' energy: -35.602
flat angles C4'-P-C4' energy: -32.396
flat angles P-C4'-P energy: -18.931
tors. eta vs tors. theta energy: -42.570
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: 3
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -483.047073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.047073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.532515 (E_RNA)
where:
Base-Base interactions energy: -331.742
where: short stacking energy: -121.824
Base-Backbone interact. energy: -0.297
local terms energy: -151.493366
where:
bonds (distance) C4'-P energy: -28.395
bonds (distance) P-C4' energy: -31.120
flat angles C4'-P-C4' energy: -29.529
flat angles P-C4'-P energy: -21.059
tors. eta vs tors. theta energy: -41.391
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: 7
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -463.978195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.978195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.825212 (E_RNA)
where:
Base-Base interactions energy: -314.175
where: short stacking energy: -121.463
Base-Backbone interact. energy: 1.004
local terms energy: -151.654094
where:
bonds (distance) C4'-P energy: -33.945
bonds (distance) P-C4' energy: -28.317
flat angles C4'-P-C4' energy: -25.210
flat angles P-C4'-P energy: -24.569
tors. eta vs tors. theta energy: -39.613
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: 8, replica: 1
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -462.022766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.022766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.726239 (E_RNA)
where:
Base-Base interactions energy: -312.612
where: short stacking energy: -120.292
Base-Backbone interact. energy: -1.057
local terms energy: -149.057806
where:
bonds (distance) C4'-P energy: -34.212
bonds (distance) P-C4' energy: -22.774
flat angles C4'-P-C4' energy: -31.935
flat angles P-C4'-P energy: -22.771
tors. eta vs tors. theta energy: -37.366
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: 9, replica: 9
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -446.791136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.791136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.189296 (E_RNA)
where:
Base-Base interactions energy: -313.062
where: short stacking energy: -137.569
Base-Backbone interact. energy: 0.846
local terms energy: -134.973267
where:
bonds (distance) C4'-P energy: -27.402
bonds (distance) P-C4' energy: -28.982
flat angles C4'-P-C4' energy: -28.135
flat angles P-C4'-P energy: -15.550
tors. eta vs tors. theta energy: -34.904
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -455.859112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.859112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.297490 (E_RNA)
where:
Base-Base interactions energy: -310.100
where: short stacking energy: -125.980
Base-Backbone interact. energy: -2.662
local terms energy: -143.535116
where:
bonds (distance) C4'-P energy: -28.071
bonds (distance) P-C4' energy: -34.552
flat angles C4'-P-C4' energy: -28.000
flat angles P-C4'-P energy: -16.695
tors. eta vs tors. theta energy: -36.218
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: 8
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -576.873916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.873916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.013505 (E_RNA)
where:
Base-Base interactions energy: -394.339
where: short stacking energy: -161.344
Base-Backbone interact. energy: -0.732
local terms energy: -181.942595
where:
bonds (distance) C4'-P energy: -36.536
bonds (distance) P-C4' energy: -40.629
flat angles C4'-P-C4' energy: -33.446
flat angles P-C4'-P energy: -23.844
tors. eta vs tors. theta energy: -47.489
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: 10
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -555.493072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.493072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.117921 (E_RNA)
where:
Base-Base interactions energy: -386.094
where: short stacking energy: -154.466
Base-Backbone interact. energy: -0.222
local terms energy: -169.801419
where:
bonds (distance) C4'-P energy: -30.707
bonds (distance) P-C4' energy: -35.593
flat angles C4'-P-C4' energy: -32.277
flat angles P-C4'-P energy: -24.216
tors. eta vs tors. theta energy: -47.008
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: 4
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -537.326611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.326611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.798024 (E_RNA)
where:
Base-Base interactions energy: -377.907
where: short stacking energy: -159.988
Base-Backbone interact. energy: -1.195
local terms energy: -158.696675
where:
bonds (distance) C4'-P energy: -33.134
bonds (distance) P-C4' energy: -28.367
flat angles C4'-P-C4' energy: -30.741
flat angles P-C4'-P energy: -22.533
tors. eta vs tors. theta energy: -43.922
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: 2
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -513.981645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.981645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.246635 (E_RNA)
where:
Base-Base interactions energy: -362.648
where: short stacking energy: -150.812
Base-Backbone interact. energy: -0.197
local terms energy: -151.402106
where:
bonds (distance) C4'-P energy: -31.569
bonds (distance) P-C4' energy: -26.657
flat angles C4'-P-C4' energy: -31.701
flat angles P-C4'-P energy: -16.824
tors. eta vs tors. theta energy: -44.651
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -499.933590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.933590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.485865 (E_RNA)
where:
Base-Base interactions energy: -347.345
where: short stacking energy: -149.014
Base-Backbone interact. energy: -0.231
local terms energy: -152.909869
where:
bonds (distance) C4'-P energy: -28.960
bonds (distance) P-C4' energy: -28.650
flat angles C4'-P-C4' energy: -33.866
flat angles P-C4'-P energy: -19.965
tors. eta vs tors. theta energy: -41.470
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -515.956213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.956213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.663925 (E_RNA)
where:
Base-Base interactions energy: -359.237
where: short stacking energy: -150.465
Base-Backbone interact. energy: 0.079
local terms energy: -157.506373
where:
bonds (distance) C4'-P energy: -21.405
bonds (distance) P-C4' energy: -36.233
flat angles C4'-P-C4' energy: -30.334
flat angles P-C4'-P energy: -22.679
tors. eta vs tors. theta energy: -46.856
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -473.695712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.695712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.422982 (E_RNA)
where:
Base-Base interactions energy: -325.037
where: short stacking energy: -133.102
Base-Backbone interact. energy: -0.002
local terms energy: -149.383981
where:
bonds (distance) C4'-P energy: -27.367
bonds (distance) P-C4' energy: -28.658
flat angles C4'-P-C4' energy: -28.464
flat angles P-C4'-P energy: -23.967
tors. eta vs tors. theta energy: -40.929
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: 1
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -464.576634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.576634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.068647 (E_RNA)
where:
Base-Base interactions energy: -315.679
where: short stacking energy: -128.018
Base-Backbone interact. energy: 0.729
local terms energy: -150.118811
where:
bonds (distance) C4'-P energy: -26.846
bonds (distance) P-C4' energy: -25.725
flat angles C4'-P-C4' energy: -36.515
flat angles P-C4'-P energy: -23.557
tors. eta vs tors. theta energy: -37.476
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -462.384892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.384892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.701680 (E_RNA)
where:
Base-Base interactions energy: -327.231
where: short stacking energy: -133.783
Base-Backbone interact. energy: -0.190
local terms energy: -135.280332
where:
bonds (distance) C4'-P energy: -15.564
bonds (distance) P-C4' energy: -30.436
flat angles C4'-P-C4' energy: -34.290
flat angles P-C4'-P energy: -21.210
tors. eta vs tors. theta energy: -33.781
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -452.083656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.083656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.989301 (E_RNA)
where:
Base-Base interactions energy: -306.154
where: short stacking energy: -117.531
Base-Backbone interact. energy: -0.945
local terms energy: -145.889530
where:
bonds (distance) C4'-P energy: -29.426
bonds (distance) P-C4' energy: -32.844
flat angles C4'-P-C4' energy: -23.236
flat angles P-C4'-P energy: -27.735
tors. eta vs tors. theta energy: -32.649
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: 8
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -555.378428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.378428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.242159 (E_RNA)
where:
Base-Base interactions energy: -387.194
where: short stacking energy: -150.725
Base-Backbone interact. energy: -0.953
local terms energy: -168.095220
where:
bonds (distance) C4'-P energy: -29.063
bonds (distance) P-C4' energy: -36.399
flat angles C4'-P-C4' energy: -32.234
flat angles P-C4'-P energy: -26.344
tors. eta vs tors. theta energy: -44.054
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -553.489838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.489838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.975628 (E_RNA)
where:
Base-Base interactions energy: -374.545
where: short stacking energy: -151.288
Base-Backbone interact. energy: -1.828
local terms energy: -177.602452
where:
bonds (distance) C4'-P energy: -33.878
bonds (distance) P-C4' energy: -28.727
flat angles C4'-P-C4' energy: -38.531
flat angles P-C4'-P energy: -30.231
tors. eta vs tors. theta energy: -46.235
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: 10
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -541.520747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.520747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.030085 (E_RNA)
where:
Base-Base interactions energy: -386.607
where: short stacking energy: -151.486
Base-Backbone interact. energy: -1.218
local terms energy: -154.205541
where:
bonds (distance) C4'-P energy: -29.322
bonds (distance) P-C4' energy: -32.436
flat angles C4'-P-C4' energy: -28.220
flat angles P-C4'-P energy: -19.813
tors. eta vs tors. theta energy: -44.414
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -503.965395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.965395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.308178 (E_RNA)
where:
Base-Base interactions energy: -346.771
where: short stacking energy: -148.389
Base-Backbone interact. energy: 0.689
local terms energy: -158.226163
where:
bonds (distance) C4'-P energy: -24.086
bonds (distance) P-C4' energy: -34.819
flat angles C4'-P-C4' energy: -33.145
flat angles P-C4'-P energy: -20.729
tors. eta vs tors. theta energy: -45.447
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: 5
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -495.218861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.218861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.110503 (E_RNA)
where:
Base-Base interactions energy: -334.434
where: short stacking energy: -139.905
Base-Backbone interact. energy: -0.214
local terms energy: -161.462255
where:
bonds (distance) C4'-P energy: -17.166
bonds (distance) P-C4' energy: -34.084
flat angles C4'-P-C4' energy: -38.243
flat angles P-C4'-P energy: -24.767
tors. eta vs tors. theta energy: -47.202
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: 6, replica: 3
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -500.760462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.760462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.223189 (E_RNA)
where:
Base-Base interactions energy: -345.793
where: short stacking energy: -143.795
Base-Backbone interact. energy: -0.996
local terms energy: -155.434390
where:
bonds (distance) C4'-P energy: -31.766
bonds (distance) P-C4' energy: -23.100
flat angles C4'-P-C4' energy: -35.660
flat angles P-C4'-P energy: -24.022
tors. eta vs tors. theta energy: -40.888
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -479.442981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.442981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.874449 (E_RNA)
where:
Base-Base interactions energy: -332.924
where: short stacking energy: -137.105
Base-Backbone interact. energy: -0.436
local terms energy: -147.514829
where:
bonds (distance) C4'-P energy: -21.359
bonds (distance) P-C4' energy: -28.251
flat angles C4'-P-C4' energy: -32.377
flat angles P-C4'-P energy: -19.770
tors. eta vs tors. theta energy: -45.757
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -483.116608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.116608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.277545 (E_RNA)
where:
Base-Base interactions energy: -320.488
where: short stacking energy: -136.884
Base-Backbone interact. energy: -0.549
local terms energy: -162.239974
where:
bonds (distance) C4'-P energy: -29.201
bonds (distance) P-C4' energy: -30.202
flat angles C4'-P-C4' energy: -32.318
flat angles P-C4'-P energy: -24.496
tors. eta vs tors. theta energy: -46.023
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -423.624097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.624097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.526520 (E_RNA)
where:
Base-Base interactions energy: -289.965
where: short stacking energy: -120.081
Base-Backbone interact. energy: -0.693
local terms energy: -133.868869
where:
bonds (distance) C4'-P energy: -22.983
bonds (distance) P-C4' energy: -29.690
flat angles C4'-P-C4' energy: -28.628
flat angles P-C4'-P energy: -17.806
tors. eta vs tors. theta energy: -34.762
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -428.426493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.426493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.869680 (E_RNA)
where:
Base-Base interactions energy: -287.833
where: short stacking energy: -113.161
Base-Backbone interact. energy: -0.022
local terms energy: -142.014379
where:
bonds (distance) C4'-P energy: -15.061
bonds (distance) P-C4' energy: -34.628
flat angles C4'-P-C4' energy: -29.305
flat angles P-C4'-P energy: -23.766
tors. eta vs tors. theta energy: -39.253
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -550.696613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.696613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.827398 (E_RNA)
where:
Base-Base interactions energy: -379.479
where: short stacking energy: -151.569
Base-Backbone interact. energy: 0.091
local terms energy: -171.439317
where:
bonds (distance) C4'-P energy: -29.507
bonds (distance) P-C4' energy: -32.357
flat angles C4'-P-C4' energy: -37.795
flat angles P-C4'-P energy: -27.630
tors. eta vs tors. theta energy: -44.150
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: 2, replica: 4
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -547.872781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.872781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.043176 (E_RNA)
where:
Base-Base interactions energy: -376.731
where: short stacking energy: -152.502
Base-Backbone interact. energy: -0.854
local terms energy: -171.458140
where:
bonds (distance) C4'-P energy: -32.450
bonds (distance) P-C4' energy: -30.096
flat angles C4'-P-C4' energy: -37.498
flat angles P-C4'-P energy: -20.028
tors. eta vs tors. theta energy: -51.386
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -521.985391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.985391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.217712 (E_RNA)
where:
Base-Base interactions energy: -358.874
where: short stacking energy: -142.309
Base-Backbone interact. energy: 1.263
local terms energy: -164.606678
where:
bonds (distance) C4'-P energy: -33.116
bonds (distance) P-C4' energy: -34.976
flat angles C4'-P-C4' energy: -32.619
flat angles P-C4'-P energy: -20.855
tors. eta vs tors. theta energy: -43.041
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: 2
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -539.255354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.255354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.432861 (E_RNA)
where:
Base-Base interactions energy: -369.512
where: short stacking energy: -159.298
Base-Backbone interact. energy: -0.593
local terms energy: -169.327850
where:
bonds (distance) C4'-P energy: -28.806
bonds (distance) P-C4' energy: -30.084
flat angles C4'-P-C4' energy: -37.999
flat angles P-C4'-P energy: -22.411
tors. eta vs tors. theta energy: -50.027
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: 5, replica: 3
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -527.722057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.722057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.447602 (E_RNA)
where:
Base-Base interactions energy: -361.886
where: short stacking energy: -152.996
Base-Backbone interact. energy: -0.622
local terms energy: -165.939438
where:
bonds (distance) C4'-P energy: -31.937
bonds (distance) P-C4' energy: -36.195
flat angles C4'-P-C4' energy: -33.852
flat angles P-C4'-P energy: -11.390
tors. eta vs tors. theta energy: -52.566
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: 6, replica: 5
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -481.286900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.286900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.295071 (E_RNA)
where:
Base-Base interactions energy: -324.732
where: short stacking energy: -142.954
Base-Backbone interact. energy: -0.057
local terms energy: -157.506189
where:
bonds (distance) C4'-P energy: -25.587
bonds (distance) P-C4' energy: -32.045
flat angles C4'-P-C4' energy: -35.870
flat angles P-C4'-P energy: -21.020
tors. eta vs tors. theta energy: -42.984
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -474.198287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.198287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.573354 (E_RNA)
where:
Base-Base interactions energy: -341.197
where: short stacking energy: -133.047
Base-Backbone interact. energy: 1.069
local terms energy: -134.445280
where:
bonds (distance) C4'-P energy: -23.764
bonds (distance) P-C4' energy: -16.656
flat angles C4'-P-C4' energy: -24.420
flat angles P-C4'-P energy: -28.619
tors. eta vs tors. theta energy: -40.987
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -438.698826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.698826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.076651 (E_RNA)
where:
Base-Base interactions energy: -303.145
where: short stacking energy: -115.249
Base-Backbone interact. energy: -0.196
local terms energy: -135.734945
where:
bonds (distance) C4'-P energy: -27.378
bonds (distance) P-C4' energy: -30.664
flat angles C4'-P-C4' energy: -26.754
flat angles P-C4'-P energy: -18.200
tors. eta vs tors. theta energy: -32.739
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -465.889374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.889374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.996357 (E_RNA)
where:
Base-Base interactions energy: -317.449
where: short stacking energy: -130.029
Base-Backbone interact. energy: -0.634
local terms energy: -148.913126
where:
bonds (distance) C4'-P energy: -29.647
bonds (distance) P-C4' energy: -28.462
flat angles C4'-P-C4' energy: -30.238
flat angles P-C4'-P energy: -17.862
tors. eta vs tors. theta energy: -42.704
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -443.634963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.634963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.415958 (E_RNA)
where:
Base-Base interactions energy: -313.023
where: short stacking energy: -126.734
Base-Backbone interact. energy: -1.104
local terms energy: -130.288899
where:
bonds (distance) C4'-P energy: -27.785
bonds (distance) P-C4' energy: -23.479
flat angles C4'-P-C4' energy: -28.199
flat angles P-C4'-P energy: -16.959
tors. eta vs tors. theta energy: -33.867
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -544.199801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.199801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.625034 (E_RNA)
where:
Base-Base interactions energy: -387.487
where: short stacking energy: -142.793
Base-Backbone interact. energy: -0.165
local terms energy: -156.972215
where:
bonds (distance) C4'-P energy: -30.213
bonds (distance) P-C4' energy: -29.568
flat angles C4'-P-C4' energy: -30.158
flat angles P-C4'-P energy: -21.824
tors. eta vs tors. theta energy: -45.209
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: 4
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -546.387132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.387132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.782801 (E_RNA)
where:
Base-Base interactions energy: -372.579
where: short stacking energy: -155.294
Base-Backbone interact. energy: -0.924
local terms energy: -173.279852
where:
bonds (distance) C4'-P energy: -27.263
bonds (distance) P-C4' energy: -36.457
flat angles C4'-P-C4' energy: -36.848
flat angles P-C4'-P energy: -23.401
tors. eta vs tors. theta energy: -49.311
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: 411
Temperature: 1.000000
Total energy: -533.567474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.567474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.827595 (E_RNA)
where:
Base-Base interactions energy: -375.842
where: short stacking energy: -147.144
Base-Backbone interact. energy: -0.528
local terms energy: -157.457526
where:
bonds (distance) C4'-P energy: -25.183
bonds (distance) P-C4' energy: -34.859
flat angles C4'-P-C4' energy: -30.789
flat angles P-C4'-P energy: -20.830
tors. eta vs tors. theta energy: -45.796
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: 3
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -526.402903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.402903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.174742 (E_RNA)
where:
Base-Base interactions energy: -366.830
where: short stacking energy: -147.452
Base-Backbone interact. energy: -0.287
local terms energy: -160.057660
where:
bonds (distance) C4'-P energy: -32.107
bonds (distance) P-C4' energy: -36.910
flat angles C4'-P-C4' energy: -27.762
flat angles P-C4'-P energy: -22.262
tors. eta vs tors. theta energy: -41.017
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -514.982170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.982170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.740343 (E_RNA)
where:
Base-Base interactions energy: -356.778
where: short stacking energy: -147.624
Base-Backbone interact. energy: -0.352
local terms energy: -158.610085
where:
bonds (distance) C4'-P energy: -25.593
bonds (distance) P-C4' energy: -36.460
flat angles C4'-P-C4' energy: -32.489
flat angles P-C4'-P energy: -16.898
tors. eta vs tors. theta energy: -47.170
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -505.074205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.074205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.581846 (E_RNA)
where:
Base-Base interactions energy: -347.024
where: short stacking energy: -143.590
Base-Backbone interact. energy: -0.053
local terms energy: -158.505091
where:
bonds (distance) C4'-P energy: -28.614
bonds (distance) P-C4' energy: -35.236
flat angles C4'-P-C4' energy: -24.150
flat angles P-C4'-P energy: -21.908
tors. eta vs tors. theta energy: -48.598
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -478.164093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.164093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.500077 (E_RNA)
where:
Base-Base interactions energy: -336.075
where: short stacking energy: -139.208
Base-Backbone interact. energy: 0.434
local terms energy: -142.858811
where:
bonds (distance) C4'-P energy: -28.253
bonds (distance) P-C4' energy: -27.662
flat angles C4'-P-C4' energy: -33.067
flat angles P-C4'-P energy: -15.050
tors. eta vs tors. theta energy: -38.827
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: 8, replica: 9
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -483.688084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.688084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.456641 (E_RNA)
where:
Base-Base interactions energy: -330.467
where: short stacking energy: -132.619
Base-Backbone interact. energy: -0.186
local terms energy: -153.804198
where:
bonds (distance) C4'-P energy: -32.626
bonds (distance) P-C4' energy: -29.026
flat angles C4'-P-C4' energy: -26.913
flat angles P-C4'-P energy: -20.350
tors. eta vs tors. theta energy: -44.890
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -455.753559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.753559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.876318 (E_RNA)
where:
Base-Base interactions energy: -316.562
where: short stacking energy: -130.859
Base-Backbone interact. energy: -0.498
local terms energy: -138.816644
where:
bonds (distance) C4'-P energy: -26.941
bonds (distance) P-C4' energy: -23.937
flat angles C4'-P-C4' energy: -31.113
flat angles P-C4'-P energy: -16.388
tors. eta vs tors. theta energy: -40.438
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: 10, replica: 6
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -441.177643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.177643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.318674 (E_RNA)
where:
Base-Base interactions energy: -303.223
where: short stacking energy: -113.302
Base-Backbone interact. energy: 0.780
local terms energy: -139.875506
where:
bonds (distance) C4'-P energy: -29.889
bonds (distance) P-C4' energy: -25.971
flat angles C4'-P-C4' energy: -32.508
flat angles P-C4'-P energy: -16.653
tors. eta vs tors. theta energy: -34.854
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: 1, replica: 4
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -563.503783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.503783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.180505 (E_RNA)
where:
Base-Base interactions energy: -385.089
where: short stacking energy: -148.899
Base-Backbone interact. energy: 1.625
local terms energy: -180.716628
where:
bonds (distance) C4'-P energy: -33.121
bonds (distance) P-C4' energy: -36.167
flat angles C4'-P-C4' energy: -33.425
flat angles P-C4'-P energy: -27.285
tors. eta vs tors. theta energy: -50.718
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: 412
Temperature: 0.950000
Total energy: -538.981494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.981494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.628808 (E_RNA)
where:
Base-Base interactions energy: -375.242
where: short stacking energy: -150.252
Base-Backbone interact. energy: -0.421
local terms energy: -163.966069
where:
bonds (distance) C4'-P energy: -27.918
bonds (distance) P-C4' energy: -33.636
flat angles C4'-P-C4' energy: -37.550
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -43.522
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: 3, replica: 3
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -523.436534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.436534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.009128 (E_RNA)
where:
Base-Base interactions energy: -353.798
where: short stacking energy: -152.883
Base-Backbone interact. energy: -0.715
local terms energy: -169.495427
where:
bonds (distance) C4'-P energy: -28.276
bonds (distance) P-C4' energy: -34.512
flat angles C4'-P-C4' energy: -37.856
flat angles P-C4'-P energy: -22.497
tors. eta vs tors. theta energy: -46.353
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -521.953963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.953963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.650513 (E_RNA)
where:
Base-Base interactions energy: -366.856
where: short stacking energy: -154.757
Base-Backbone interact. energy: -0.311
local terms energy: -155.483693
where:
bonds (distance) C4'-P energy: -38.052
bonds (distance) P-C4' energy: -28.569
flat angles C4'-P-C4' energy: -24.716
flat angles P-C4'-P energy: -23.866
tors. eta vs tors. theta energy: -40.281
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -503.258036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.258036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.809795 (E_RNA)
where:
Base-Base interactions energy: -339.959
where: short stacking energy: -138.357
Base-Backbone interact. energy: -0.924
local terms energy: -162.926891
where:
bonds (distance) C4'-P energy: -30.625
bonds (distance) P-C4' energy: -36.282
flat angles C4'-P-C4' energy: -31.927
flat angles P-C4'-P energy: -24.841
tors. eta vs tors. theta energy: -39.252
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -499.617321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.617321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.801050 (E_RNA)
where:
Base-Base interactions energy: -342.468
where: short stacking energy: -144.171
Base-Backbone interact. energy: -0.083
local terms energy: -157.249742
where:
bonds (distance) C4'-P energy: -34.372
bonds (distance) P-C4' energy: -31.134
flat angles C4'-P-C4' energy: -37.173
flat angles P-C4'-P energy: -14.272
tors. eta vs tors. theta energy: -40.300
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: 7, replica: 9
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -486.386669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.386669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.914482 (E_RNA)
where:
Base-Base interactions energy: -321.746
where: short stacking energy: -128.319
Base-Backbone interact. energy: -0.193
local terms energy: -164.975499
where:
bonds (distance) C4'-P energy: -29.638
bonds (distance) P-C4' energy: -30.294
flat angles C4'-P-C4' energy: -38.298
flat angles P-C4'-P energy: -23.132
tors. eta vs tors. theta energy: -43.614
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -456.512900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.512900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.403753 (E_RNA)
where:
Base-Base interactions energy: -309.922
where: short stacking energy: -122.166
Base-Backbone interact. energy: -0.385
local terms energy: -147.096793
where:
bonds (distance) C4'-P energy: -34.241
bonds (distance) P-C4' energy: -29.131
flat angles C4'-P-C4' energy: -38.025
flat angles P-C4'-P energy: -13.091
tors. eta vs tors. theta energy: -32.609
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: 9, replica: 6
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -432.800736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.800736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.808098 (E_RNA)
where:
Base-Base interactions energy: -297.927
where: short stacking energy: -124.313
Base-Backbone interact. energy: -0.787
local terms energy: -135.093487
where:
bonds (distance) C4'-P energy: -29.525
bonds (distance) P-C4' energy: -21.067
flat angles C4'-P-C4' energy: -31.663
flat angles P-C4'-P energy: -16.582
tors. eta vs tors. theta energy: -36.256
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: 7
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -442.534558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.534558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.534593 (E_RNA)
where:
Base-Base interactions energy: -308.299
where: short stacking energy: -130.256
Base-Backbone interact. energy: -0.287
local terms energy: -134.948656
where:
bonds (distance) C4'-P energy: -20.935
bonds (distance) P-C4' energy: -27.511
flat angles C4'-P-C4' energy: -32.457
flat angles P-C4'-P energy: -13.225
tors. eta vs tors. theta energy: -40.821
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -568.733846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.733846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.415640 (E_RNA)
where:
Base-Base interactions energy: -405.129
where: short stacking energy: -152.016
Base-Backbone interact. energy: -0.439
local terms energy: -163.847960
where:
bonds (distance) C4'-P energy: -30.514
bonds (distance) P-C4' energy: -33.379
flat angles C4'-P-C4' energy: -29.408
flat angles P-C4'-P energy: -21.197
tors. eta vs tors. theta energy: -49.351
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -529.885820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.885820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.339313 (E_RNA)
where:
Base-Base interactions energy: -364.192
where: short stacking energy: -164.015
Base-Backbone interact. energy: -0.311
local terms energy: -165.836468
where:
bonds (distance) C4'-P energy: -33.747
bonds (distance) P-C4' energy: -32.930
flat angles C4'-P-C4' energy: -31.738
flat angles P-C4'-P energy: -21.592
tors. eta vs tors. theta energy: -45.829
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -538.137252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.137252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.920594 (E_RNA)
where:
Base-Base interactions energy: -373.107
where: short stacking energy: -153.481
Base-Backbone interact. energy: -0.863
local terms energy: -164.951008
where:
bonds (distance) C4'-P energy: -32.021
bonds (distance) P-C4' energy: -28.744
flat angles C4'-P-C4' energy: -36.624
flat angles P-C4'-P energy: -21.959
tors. eta vs tors. theta energy: -45.604
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: 10
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -511.690021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.690021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.205056 (E_RNA)
where:
Base-Base interactions energy: -351.527
where: short stacking energy: -131.691
Base-Backbone interact. energy: -1.213
local terms energy: -159.465346
where:
bonds (distance) C4'-P energy: -26.696
bonds (distance) P-C4' energy: -33.174
flat angles C4'-P-C4' energy: -33.330
flat angles P-C4'-P energy: -26.748
tors. eta vs tors. theta energy: -39.518
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: 5
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -489.008250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.008250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.001598 (E_RNA)
where:
Base-Base interactions energy: -346.204
where: short stacking energy: -141.980
Base-Backbone interact. energy: 0.196
local terms energy: -143.993316
where:
bonds (distance) C4'-P energy: -27.308
bonds (distance) P-C4' energy: -27.139
flat angles C4'-P-C4' energy: -28.334
flat angles P-C4'-P energy: -24.355
tors. eta vs tors. theta energy: -36.859
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -505.693858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.693858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.110102 (E_RNA)
where:
Base-Base interactions energy: -348.366
where: short stacking energy: -149.385
Base-Backbone interact. energy: -0.111
local terms energy: -158.633852
where:
bonds (distance) C4'-P energy: -29.795
bonds (distance) P-C4' energy: -23.071
flat angles C4'-P-C4' energy: -37.288
flat angles P-C4'-P energy: -23.714
tors. eta vs tors. theta energy: -44.766
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: 7, replica: 9
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -458.649082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.649082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.598504 (E_RNA)
where:
Base-Base interactions energy: -316.745
where: short stacking energy: -138.823
Base-Backbone interact. energy: -1.031
local terms energy: -141.822564
where:
bonds (distance) C4'-P energy: -28.430
bonds (distance) P-C4' energy: -25.090
flat angles C4'-P-C4' energy: -28.939
flat angles P-C4'-P energy: -21.217
tors. eta vs tors. theta energy: -38.147
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -469.705249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.705249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.161536 (E_RNA)
where:
Base-Base interactions energy: -335.835
where: short stacking energy: -136.905
Base-Backbone interact. energy: 0.251
local terms energy: -134.576869
where:
bonds (distance) C4'-P energy: -23.496
bonds (distance) P-C4' energy: -30.344
flat angles C4'-P-C4' energy: -29.107
flat angles P-C4'-P energy: -15.546
tors. eta vs tors. theta energy: -36.084
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -431.312904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.312904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.172474 (E_RNA)
where:
Base-Base interactions energy: -297.385
where: short stacking energy: -126.687
Base-Backbone interact. energy: -0.682
local terms energy: -135.105650
where:
bonds (distance) C4'-P energy: -20.979
bonds (distance) P-C4' energy: -31.746
flat angles C4'-P-C4' energy: -28.565
flat angles P-C4'-P energy: -20.405
tors. eta vs tors. theta energy: -33.410
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: 10, replica: 7
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -451.412404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.412404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.042526 (E_RNA)
where:
Base-Base interactions energy: -311.853
where: short stacking energy: -132.180
Base-Backbone interact. energy: -0.376
local terms energy: -141.814246
where:
bonds (distance) C4'-P energy: -29.085
bonds (distance) P-C4' energy: -30.058
flat angles C4'-P-C4' energy: -30.132
flat angles P-C4'-P energy: -15.835
tors. eta vs tors. theta energy: -36.703
Dist. restrs. and SS energy: 2.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -573.498743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.498743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.082220 (E_RNA)
where:
Base-Base interactions energy: -404.713
where: short stacking energy: -153.375
Base-Backbone interact. energy: -0.674
local terms energy: -168.695294
where:
bonds (distance) C4'-P energy: -31.960
bonds (distance) P-C4' energy: -33.537
flat angles C4'-P-C4' energy: -34.817
flat angles P-C4'-P energy: -22.630
tors. eta vs tors. theta energy: -45.752
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -539.559330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.559330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.235298 (E_RNA)
where:
Base-Base interactions energy: -362.073
where: short stacking energy: -152.439
Base-Backbone interact. energy: 0.107
local terms energy: -178.269295
where:
bonds (distance) C4'-P energy: -30.248
bonds (distance) P-C4' energy: -38.752
flat angles C4'-P-C4' energy: -38.859
flat angles P-C4'-P energy: -24.261
tors. eta vs tors. theta energy: -46.150
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -537.482134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.482134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.573760 (E_RNA)
where:
Base-Base interactions energy: -372.200
where: short stacking energy: -158.418
Base-Backbone interact. energy: -0.621
local terms energy: -164.753151
where:
bonds (distance) C4'-P energy: -25.013
bonds (distance) P-C4' energy: -36.695
flat angles C4'-P-C4' energy: -31.485
flat angles P-C4'-P energy: -25.133
tors. eta vs tors. theta energy: -46.427
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: 10
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -516.899453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.899453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.551346 (E_RNA)
where:
Base-Base interactions energy: -362.706
where: short stacking energy: -137.806
Base-Backbone interact. energy: -0.467
local terms energy: -154.378501
where:
bonds (distance) C4'-P energy: -32.237
bonds (distance) P-C4' energy: -28.285
flat angles C4'-P-C4' energy: -34.565
flat angles P-C4'-P energy: -17.941
tors. eta vs tors. theta energy: -41.350
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: 5, replica: 2
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -503.251815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.251815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.291431 (E_RNA)
where:
Base-Base interactions energy: -342.103
where: short stacking energy: -149.120
Base-Backbone interact. energy: -0.300
local terms energy: -161.888036
where:
bonds (distance) C4'-P energy: -28.895
bonds (distance) P-C4' energy: -33.718
flat angles C4'-P-C4' energy: -37.393
flat angles P-C4'-P energy: -16.786
tors. eta vs tors. theta energy: -45.096
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -470.265451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.265451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.340447 (E_RNA)
where:
Base-Base interactions energy: -326.552
where: short stacking energy: -139.282
Base-Backbone interact. energy: 0.328
local terms energy: -149.117076
where:
bonds (distance) C4'-P energy: -26.904
bonds (distance) P-C4' energy: -31.029
flat angles C4'-P-C4' energy: -31.821
flat angles P-C4'-P energy: -25.121
tors. eta vs tors. theta energy: -34.242
Dist. restrs. and SS energy: 5.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -470.537568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.537568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.004583 (E_RNA)
where:
Base-Base interactions energy: -319.977
where: short stacking energy: -129.669
Base-Backbone interact. energy: -0.509
local terms energy: -150.518000
where:
bonds (distance) C4'-P energy: -32.162
bonds (distance) P-C4' energy: -22.589
flat angles C4'-P-C4' energy: -36.048
flat angles P-C4'-P energy: -18.723
tors. eta vs tors. theta energy: -40.995
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: 1
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -471.373544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.373544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.830019 (E_RNA)
where:
Base-Base interactions energy: -325.379
where: short stacking energy: -131.097
Base-Backbone interact. energy: 0.415
local terms energy: -146.866240
where:
bonds (distance) C4'-P energy: -27.856
bonds (distance) P-C4' energy: -32.110
flat angles C4'-P-C4' energy: -28.360
flat angles P-C4'-P energy: -22.749
tors. eta vs tors. theta energy: -35.792
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -440.680011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.680011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.139075 (E_RNA)
where:
Base-Base interactions energy: -308.386
where: short stacking energy: -131.393
Base-Backbone interact. energy: -0.214
local terms energy: -133.539074
where:
bonds (distance) C4'-P energy: -25.363
bonds (distance) P-C4' energy: -25.348
flat angles C4'-P-C4' energy: -31.116
flat angles P-C4'-P energy: -19.489
tors. eta vs tors. theta energy: -32.223
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -426.909163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.909163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.131336 (E_RNA)
where:
Base-Base interactions energy: -285.612
where: short stacking energy: -118.524
Base-Backbone interact. energy: -1.186
local terms energy: -141.334079
where:
bonds (distance) C4'-P energy: -27.735
bonds (distance) P-C4' energy: -19.992
flat angles C4'-P-C4' energy: -37.640
flat angles P-C4'-P energy: -23.091
tors. eta vs tors. theta energy: -32.876
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: 1, replica: 4
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -578.259548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.259548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.632096 (E_RNA)
where:
Base-Base interactions energy: -408.733
where: short stacking energy: -153.945
Base-Backbone interact. energy: -0.740
local terms energy: -169.159328
where:
bonds (distance) C4'-P energy: -22.887
bonds (distance) P-C4' energy: -37.184
flat angles C4'-P-C4' energy: -37.992
flat angles P-C4'-P energy: -24.918
tors. eta vs tors. theta energy: -46.179
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -541.492873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.492873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.821733 (E_RNA)
where:
Base-Base interactions energy: -365.527
where: short stacking energy: -150.184
Base-Backbone interact. energy: -0.569
local terms energy: -175.725391
where:
bonds (distance) C4'-P energy: -34.764
bonds (distance) P-C4' energy: -32.034
flat angles C4'-P-C4' energy: -37.007
flat angles P-C4'-P energy: -23.706
tors. eta vs tors. theta energy: -48.215
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -516.340276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.340276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.718372 (E_RNA)
where:
Base-Base interactions energy: -349.177
where: short stacking energy: -148.617
Base-Backbone interact. energy: -0.470
local terms energy: -167.071476
where:
bonds (distance) C4'-P energy: -36.873
bonds (distance) P-C4' energy: -32.872
flat angles C4'-P-C4' energy: -30.131
flat angles P-C4'-P energy: -21.669
tors. eta vs tors. theta energy: -45.526
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: 2
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -520.798314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.798314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.432007 (E_RNA)
where:
Base-Base interactions energy: -358.960
where: short stacking energy: -156.035
Base-Backbone interact. energy: -0.953
local terms energy: -161.519158
where:
bonds (distance) C4'-P energy: -30.629
bonds (distance) P-C4' energy: -27.390
flat angles C4'-P-C4' energy: -36.947
flat angles P-C4'-P energy: -19.233
tors. eta vs tors. theta energy: -47.320
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -516.662875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.662875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.124738 (E_RNA)
where:
Base-Base interactions energy: -364.804
where: short stacking energy: -140.277
Base-Backbone interact. energy: -0.410
local terms energy: -151.910946
where:
bonds (distance) C4'-P energy: -28.743
bonds (distance) P-C4' energy: -23.223
flat angles C4'-P-C4' energy: -34.761
flat angles P-C4'-P energy: -24.854
tors. eta vs tors. theta energy: -40.331
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: 6, replica: 9
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -491.579360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.579360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.930852 (E_RNA)
where:
Base-Base interactions energy: -339.690
where: short stacking energy: -134.392
Base-Backbone interact. energy: 0.707
local terms energy: -152.948018
where:
bonds (distance) C4'-P energy: -33.620
bonds (distance) P-C4' energy: -28.016
flat angles C4'-P-C4' energy: -34.651
flat angles P-C4'-P energy: -20.672
tors. eta vs tors. theta energy: -35.989
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: 5
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -466.908860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.908860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.820995 (E_RNA)
where:
Base-Base interactions energy: -328.006
where: short stacking energy: -130.836
Base-Backbone interact. energy: 2.803
local terms energy: -142.617768
where:
bonds (distance) C4'-P energy: -26.372
bonds (distance) P-C4' energy: -26.723
flat angles C4'-P-C4' energy: -33.004
flat angles P-C4'-P energy: -25.549
tors. eta vs tors. theta energy: -30.969
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: 1
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -460.552303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.552303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.084190 (E_RNA)
where:
Base-Base interactions energy: -320.281
where: short stacking energy: -121.295
Base-Backbone interact. energy: -0.511
local terms energy: -140.291427
where:
bonds (distance) C4'-P energy: -27.418
bonds (distance) P-C4' energy: -31.673
flat angles C4'-P-C4' energy: -30.187
flat angles P-C4'-P energy: -15.211
tors. eta vs tors. theta energy: -35.802
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -452.190876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.190876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.067301 (E_RNA)
where:
Base-Base interactions energy: -314.546
where: short stacking energy: -119.620
Base-Backbone interact. energy: 0.103
local terms energy: -138.624566
where:
bonds (distance) C4'-P energy: -36.247
bonds (distance) P-C4' energy: -28.212
flat angles C4'-P-C4' energy: -19.968
flat angles P-C4'-P energy: -15.789
tors. eta vs tors. theta energy: -38.409
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -448.027024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.027024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.058060 (E_RNA)
where:
Base-Base interactions energy: -322.336
where: short stacking energy: -120.077
Base-Backbone interact. energy: -0.519
local terms energy: -126.202855
where:
bonds (distance) C4'-P energy: -17.545
bonds (distance) P-C4' energy: -30.199
flat angles C4'-P-C4' energy: -26.801
flat angles P-C4'-P energy: -19.600
tors. eta vs tors. theta energy: -32.058
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -575.112993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.112993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.620187 (E_RNA)
where:
Base-Base interactions energy: -404.717
where: short stacking energy: -157.391
Base-Backbone interact. energy: -0.493
local terms energy: -170.410092
where:
bonds (distance) C4'-P energy: -30.924
bonds (distance) P-C4' energy: -31.932
flat angles C4'-P-C4' energy: -32.797
flat angles P-C4'-P energy: -25.540
tors. eta vs tors. theta energy: -49.217
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: 8
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -553.141836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.141836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.902499 (E_RNA)
where:
Base-Base interactions energy: -382.549
where: short stacking energy: -169.772
Base-Backbone interact. energy: 0.630
local terms energy: -171.983850
where:
bonds (distance) C4'-P energy: -30.531
bonds (distance) P-C4' energy: -34.063
flat angles C4'-P-C4' energy: -37.561
flat angles P-C4'-P energy: -22.769
tors. eta vs tors. theta energy: -47.059
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -536.631176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.631176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.784925 (E_RNA)
where:
Base-Base interactions energy: -368.015
where: short stacking energy: -153.558
Base-Backbone interact. energy: -0.607
local terms energy: -168.162446
where:
bonds (distance) C4'-P energy: -26.547
bonds (distance) P-C4' energy: -31.505
flat angles C4'-P-C4' energy: -36.360
flat angles P-C4'-P energy: -22.927
tors. eta vs tors. theta energy: -50.823
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -517.214384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.214384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.428454 (E_RNA)
where:
Base-Base interactions energy: -352.105
where: short stacking energy: -143.671
Base-Backbone interact. energy: -1.265
local terms energy: -164.058414
where:
bonds (distance) C4'-P energy: -33.402
bonds (distance) P-C4' energy: -34.770
flat angles C4'-P-C4' energy: -34.887
flat angles P-C4'-P energy: -18.805
tors. eta vs tors. theta energy: -42.194
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -518.148817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.148817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.810178 (E_RNA)
where:
Base-Base interactions energy: -365.222
where: short stacking energy: -144.539
Base-Backbone interact. energy: 1.045
local terms energy: -154.632936
where:
bonds (distance) C4'-P energy: -29.673
bonds (distance) P-C4' energy: -33.054
flat angles C4'-P-C4' energy: -26.610
flat angles P-C4'-P energy: -24.287
tors. eta vs tors. theta energy: -41.009
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -492.552568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.552568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.036086 (E_RNA)
where:
Base-Base interactions energy: -339.391
where: short stacking energy: -134.283
Base-Backbone interact. energy: -0.634
local terms energy: -153.011124
where:
bonds (distance) C4'-P energy: -22.804
bonds (distance) P-C4' energy: -33.085
flat angles C4'-P-C4' energy: -29.662
flat angles P-C4'-P energy: -24.908
tors. eta vs tors. theta energy: -42.552
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -488.626418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.626418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.794648 (E_RNA)
where:
Base-Base interactions energy: -340.206
where: short stacking energy: -145.620
Base-Backbone interact. energy: -0.043
local terms energy: -148.545623
where:
bonds (distance) C4'-P energy: -23.653
bonds (distance) P-C4' energy: -30.836
flat angles C4'-P-C4' energy: -30.191
flat angles P-C4'-P energy: -19.054
tors. eta vs tors. theta energy: -44.811
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: 1
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -488.748577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.748577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.243090 (E_RNA)
where:
Base-Base interactions energy: -328.292
where: short stacking energy: -138.498
Base-Backbone interact. energy: -0.479
local terms energy: -160.472154
where:
bonds (distance) C4'-P energy: -30.158
bonds (distance) P-C4' energy: -26.609
flat angles C4'-P-C4' energy: -36.102
flat angles P-C4'-P energy: -23.186
tors. eta vs tors. theta energy: -44.417
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: 7
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -454.579611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.579611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.880867 (E_RNA)
where:
Base-Base interactions energy: -316.763
where: short stacking energy: -121.093
Base-Backbone interact. energy: 0.406
local terms energy: -138.524018
where:
bonds (distance) C4'-P energy: -24.476
bonds (distance) P-C4' energy: -28.151
flat angles C4'-P-C4' energy: -29.692
flat angles P-C4'-P energy: -21.078
tors. eta vs tors. theta energy: -35.126
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: 10, replica: 6
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -440.447918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.447918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.754831 (E_RNA)
where:
Base-Base interactions energy: -295.659
where: short stacking energy: -125.434
Base-Backbone interact. energy: -0.398
local terms energy: -145.697615
where:
bonds (distance) C4'-P energy: -23.143
bonds (distance) P-C4' energy: -34.091
flat angles C4'-P-C4' energy: -28.815
flat angles P-C4'-P energy: -19.478
tors. eta vs tors. theta energy: -40.170
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: 4
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -562.482618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.482618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.701774 (E_RNA)
where:
Base-Base interactions energy: -396.977
where: short stacking energy: -161.530
Base-Backbone interact. energy: -0.237
local terms energy: -165.487875
where:
bonds (distance) C4'-P energy: -23.428
bonds (distance) P-C4' energy: -38.081
flat angles C4'-P-C4' energy: -35.390
flat angles P-C4'-P energy: -23.020
tors. eta vs tors. theta energy: -45.568
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -545.853483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.853483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.836292 (E_RNA)
where:
Base-Base interactions energy: -376.267
where: short stacking energy: -160.281
Base-Backbone interact. energy: -0.045
local terms energy: -170.523526
where:
bonds (distance) C4'-P energy: -22.919
bonds (distance) P-C4' energy: -36.281
flat angles C4'-P-C4' energy: -37.414
flat angles P-C4'-P energy: -21.473
tors. eta vs tors. theta energy: -52.437
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: 3, replica: 8
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -524.097080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.097080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.733548 (E_RNA)
where:
Base-Base interactions energy: -353.544
where: short stacking energy: -154.178
Base-Backbone interact. energy: -0.509
local terms energy: -170.680609
where:
bonds (distance) C4'-P energy: -35.615
bonds (distance) P-C4' energy: -36.213
flat angles C4'-P-C4' energy: -31.625
flat angles P-C4'-P energy: -26.032
tors. eta vs tors. theta energy: -41.195
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -517.770152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.770152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.426501 (E_RNA)
where:
Base-Base interactions energy: -357.523
where: short stacking energy: -142.610
Base-Backbone interact. energy: 0.045
local terms energy: -160.948959
where:
bonds (distance) C4'-P energy: -28.748
bonds (distance) P-C4' energy: -29.725
flat angles C4'-P-C4' energy: -37.583
flat angles P-C4'-P energy: -21.131
tors. eta vs tors. theta energy: -43.761
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -487.353965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.353965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.971960 (E_RNA)
where:
Base-Base interactions energy: -328.639
where: short stacking energy: -120.502
Base-Backbone interact. energy: 0.288
local terms energy: -159.621454
where:
bonds (distance) C4'-P energy: -27.533
bonds (distance) P-C4' energy: -36.407
flat angles C4'-P-C4' energy: -32.954
flat angles P-C4'-P energy: -23.616
tors. eta vs tors. theta energy: -39.112
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -484.866565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.866565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.545469 (E_RNA)
where:
Base-Base interactions energy: -336.972
where: short stacking energy: -133.322
Base-Backbone interact. energy: -0.907
local terms energy: -147.666875
where:
bonds (distance) C4'-P energy: -30.546
bonds (distance) P-C4' energy: -30.932
flat angles C4'-P-C4' energy: -37.453
flat angles P-C4'-P energy: -20.375
tors. eta vs tors. theta energy: -28.361
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -478.004821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.004821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.259932 (E_RNA)
where:
Base-Base interactions energy: -327.227
where: short stacking energy: -139.244
Base-Backbone interact. energy: -0.262
local terms energy: -150.771177
where:
bonds (distance) C4'-P energy: -26.217
bonds (distance) P-C4' energy: -31.475
flat angles C4'-P-C4' energy: -33.075
flat angles P-C4'-P energy: -16.999
tors. eta vs tors. theta energy: -43.006
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -457.039299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.039299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.776693 (E_RNA)
where:
Base-Base interactions energy: -318.834
where: short stacking energy: -128.699
Base-Backbone interact. energy: -0.523
local terms energy: -138.420131
where:
bonds (distance) C4'-P energy: -22.078
bonds (distance) P-C4' energy: -30.426
flat angles C4'-P-C4' energy: -35.161
flat angles P-C4'-P energy: -11.840
tors. eta vs tors. theta energy: -38.915
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -454.334499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.334499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.117676 (E_RNA)
where:
Base-Base interactions energy: -307.588
where: short stacking energy: -115.617
Base-Backbone interact. energy: 0.233
local terms energy: -147.763380
where:
bonds (distance) C4'-P energy: -30.132
bonds (distance) P-C4' energy: -33.537
flat angles C4'-P-C4' energy: -28.226
flat angles P-C4'-P energy: -20.464
tors. eta vs tors. theta energy: -35.404
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: 6
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -447.502489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.502489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.668104 (E_RNA)
where:
Base-Base interactions energy: -322.767
where: short stacking energy: -130.989
Base-Backbone interact. energy: 0.060
local terms energy: -125.961397
where:
bonds (distance) C4'-P energy: -29.404
bonds (distance) P-C4' energy: -12.878
flat angles C4'-P-C4' energy: -26.397
flat angles P-C4'-P energy: -21.019
tors. eta vs tors. theta energy: -36.263
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -564.314709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.314709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.865439 (E_RNA)
where:
Base-Base interactions energy: -395.526
where: short stacking energy: -154.679
Base-Backbone interact. energy: -0.631
local terms energy: -168.708584
where:
bonds (distance) C4'-P energy: -35.466
bonds (distance) P-C4' energy: -32.701
flat angles C4'-P-C4' energy: -32.217
flat angles P-C4'-P energy: -30.480
tors. eta vs tors. theta energy: -37.845
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -553.493567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.493567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.890937 (E_RNA)
where:
Base-Base interactions energy: -377.714
where: short stacking energy: -152.224
Base-Backbone interact. energy: -0.052
local terms energy: -176.124947
where:
bonds (distance) C4'-P energy: -31.214
bonds (distance) P-C4' energy: -33.490
flat angles C4'-P-C4' energy: -38.897
flat angles P-C4'-P energy: -23.542
tors. eta vs tors. theta energy: -48.983
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -530.471705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.471705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.600102 (E_RNA)
where:
Base-Base interactions energy: -356.019
where: short stacking energy: -153.074
Base-Backbone interact. energy: -0.613
local terms energy: -174.968683
where:
bonds (distance) C4'-P energy: -36.136
bonds (distance) P-C4' energy: -33.386
flat angles C4'-P-C4' energy: -37.640
flat angles P-C4'-P energy: -17.256
tors. eta vs tors. theta energy: -50.551
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -524.562465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.562465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.216361 (E_RNA)
where:
Base-Base interactions energy: -351.996
where: short stacking energy: -139.429
Base-Backbone interact. energy: -0.420
local terms energy: -172.800628
where:
bonds (distance) C4'-P energy: -35.864
bonds (distance) P-C4' energy: -38.623
flat angles C4'-P-C4' energy: -32.042
flat angles P-C4'-P energy: -24.423
tors. eta vs tors. theta energy: -41.849
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: 5, replica: 9
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -507.060077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.060077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.706034 (E_RNA)
where:
Base-Base interactions energy: -345.218
where: short stacking energy: -140.902
Base-Backbone interact. energy: -0.655
local terms energy: -161.833213
where:
bonds (distance) C4'-P energy: -27.423
bonds (distance) P-C4' energy: -27.040
flat angles C4'-P-C4' energy: -39.205
flat angles P-C4'-P energy: -18.933
tors. eta vs tors. theta energy: -49.232
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -473.496546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.496546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.835332 (E_RNA)
where:
Base-Base interactions energy: -321.908
where: short stacking energy: -131.889
Base-Backbone interact. energy: -0.544
local terms energy: -151.383572
where:
bonds (distance) C4'-P energy: -22.008
bonds (distance) P-C4' energy: -26.273
flat angles C4'-P-C4' energy: -33.922
flat angles P-C4'-P energy: -29.155
tors. eta vs tors. theta energy: -40.025
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: 5
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -466.299934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.299934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.912145 (E_RNA)
where:
Base-Base interactions energy: -324.887
where: short stacking energy: -125.640
Base-Backbone interact. energy: -1.282
local terms energy: -140.742736
where:
bonds (distance) C4'-P energy: -28.324
bonds (distance) P-C4' energy: -33.865
flat angles C4'-P-C4' energy: -24.339
flat angles P-C4'-P energy: -13.649
tors. eta vs tors. theta energy: -40.566
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -447.619391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.619391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.925843 (E_RNA)
where:
Base-Base interactions energy: -307.771
where: short stacking energy: -125.374
Base-Backbone interact. energy: 0.714
local terms energy: -140.868074
where:
bonds (distance) C4'-P energy: -24.305
bonds (distance) P-C4' energy: -31.809
flat angles C4'-P-C4' energy: -28.179
flat angles P-C4'-P energy: -22.483
tors. eta vs tors. theta energy: -34.092
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: 1
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -450.208964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.208964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.851382 (E_RNA)
where:
Base-Base interactions energy: -313.359
where: short stacking energy: -122.173
Base-Backbone interact. energy: -0.347
local terms energy: -137.145478
where:
bonds (distance) C4'-P energy: -26.706
bonds (distance) P-C4' energy: -19.125
flat angles C4'-P-C4' energy: -35.030
flat angles P-C4'-P energy: -21.422
tors. eta vs tors. theta energy: -34.862
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -435.222079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.222079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.999395 (E_RNA)
where:
Base-Base interactions energy: -286.479
where: short stacking energy: -106.604
Base-Backbone interact. energy: -0.028
local terms energy: -149.492473
where:
bonds (distance) C4'-P energy: -25.319
bonds (distance) P-C4' energy: -32.883
flat angles C4'-P-C4' energy: -32.583
flat angles P-C4'-P energy: -25.009
tors. eta vs tors. theta energy: -33.699
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: 419
Temperature: 0.900000
Total energy: -574.293844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.293844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.638777 (E_RNA)
where:
Base-Base interactions energy: -395.622
where: short stacking energy: -144.506
Base-Backbone interact. energy: -0.308
local terms energy: -178.708583
where:
bonds (distance) C4'-P energy: -36.020
bonds (distance) P-C4' energy: -36.141
flat angles C4'-P-C4' energy: -36.555
flat angles P-C4'-P energy: -25.041
tors. eta vs tors. theta energy: -44.952
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: 8
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -561.029831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.029831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.983925 (E_RNA)
where:
Base-Base interactions energy: -382.019
where: short stacking energy: -154.472
Base-Backbone interact. energy: -1.555
local terms energy: -178.409678
where:
bonds (distance) C4'-P energy: -35.040
bonds (distance) P-C4' energy: -32.570
flat angles C4'-P-C4' energy: -40.527
flat angles P-C4'-P energy: -22.227
tors. eta vs tors. theta energy: -48.045
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: 3, replica: 3
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -517.085128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.085128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.583489 (E_RNA)
where:
Base-Base interactions energy: -349.942
where: short stacking energy: -137.434
Base-Backbone interact. energy: -0.395
local terms energy: -167.246125
where:
bonds (distance) C4'-P energy: -30.628
bonds (distance) P-C4' energy: -32.790
flat angles C4'-P-C4' energy: -37.764
flat angles P-C4'-P energy: -20.819
tors. eta vs tors. theta energy: -45.245
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -524.541843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.541843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.402822 (E_RNA)
where:
Base-Base interactions energy: -357.770
where: short stacking energy: -156.271
Base-Backbone interact. energy: -1.238
local terms energy: -166.394846
where:
bonds (distance) C4'-P energy: -32.053
bonds (distance) P-C4' energy: -31.690
flat angles C4'-P-C4' energy: -33.537
flat angles P-C4'-P energy: -22.213
tors. eta vs tors. theta energy: -46.902
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -489.918454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.918454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.591621 (E_RNA)
where:
Base-Base interactions energy: -332.054
where: short stacking energy: -134.437
Base-Backbone interact. energy: -0.708
local terms energy: -157.829392
where:
bonds (distance) C4'-P energy: -31.251
bonds (distance) P-C4' energy: -33.119
flat angles C4'-P-C4' energy: -32.281
flat angles P-C4'-P energy: -20.911
tors. eta vs tors. theta energy: -40.266
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: 6, replica: 2
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -478.397745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.397745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.835682 (E_RNA)
where:
Base-Base interactions energy: -325.426
where: short stacking energy: -131.950
Base-Backbone interact. energy: -0.859
local terms energy: -152.550225
where:
bonds (distance) C4'-P energy: -30.108
bonds (distance) P-C4' energy: -34.228
flat angles C4'-P-C4' energy: -25.536
flat angles P-C4'-P energy: -23.340
tors. eta vs tors. theta energy: -39.338
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -470.202008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.202008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.244450 (E_RNA)
where:
Base-Base interactions energy: -322.763
where: short stacking energy: -130.986
Base-Backbone interact. energy: -0.309
local terms energy: -147.172168
where:
bonds (distance) C4'-P energy: -31.710
bonds (distance) P-C4' energy: -23.601
flat angles C4'-P-C4' energy: -34.289
flat angles P-C4'-P energy: -20.588
tors. eta vs tors. theta energy: -36.984
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: 7
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -464.751711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.751711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.984114 (E_RNA)
where:
Base-Base interactions energy: -319.541
where: short stacking energy: -125.899
Base-Backbone interact. energy: -0.381
local terms energy: -145.062485
where:
bonds (distance) C4'-P energy: -29.252
bonds (distance) P-C4' energy: -29.100
flat angles C4'-P-C4' energy: -28.803
flat angles P-C4'-P energy: -20.894
tors. eta vs tors. theta energy: -37.014
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: 9, replica: 1
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -449.866126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.866126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.812498 (E_RNA)
where:
Base-Base interactions energy: -309.664
where: short stacking energy: -128.665
Base-Backbone interact. energy: -0.465
local terms energy: -140.683342
where:
bonds (distance) C4'-P energy: -23.304
bonds (distance) P-C4' energy: -27.793
flat angles C4'-P-C4' energy: -32.368
flat angles P-C4'-P energy: -20.511
tors. eta vs tors. theta energy: -36.707
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: 10, replica: 6
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -412.925238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.925238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.964956 (E_RNA)
where:
Base-Base interactions energy: -292.138
where: short stacking energy: -102.803
Base-Backbone interact. energy: -0.053
local terms energy: -120.774052
where:
bonds (distance) C4'-P energy: -22.337
bonds (distance) P-C4' energy: -29.559
flat angles C4'-P-C4' energy: -23.592
flat angles P-C4'-P energy: -17.343
tors. eta vs tors. theta energy: -27.943
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: 1, replica: 8
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -560.694490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.694490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.937122 (E_RNA)
where:
Base-Base interactions energy: -390.295
where: short stacking energy: -156.126
Base-Backbone interact. energy: -0.264
local terms energy: -170.378341
where:
bonds (distance) C4'-P energy: -33.038
bonds (distance) P-C4' energy: -29.568
flat angles C4'-P-C4' energy: -37.347
flat angles P-C4'-P energy: -21.426
tors. eta vs tors. theta energy: -48.999
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -561.875636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.875636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.943463 (E_RNA)
where:
Base-Base interactions energy: -395.272
where: short stacking energy: -149.330
Base-Backbone interact. energy: -0.537
local terms energy: -166.134494
where:
bonds (distance) C4'-P energy: -35.015
bonds (distance) P-C4' energy: -27.972
flat angles C4'-P-C4' energy: -32.591
flat angles P-C4'-P energy: -25.224
tors. eta vs tors. theta energy: -45.334
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: 10
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -524.901875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.901875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.284591 (E_RNA)
where:
Base-Base interactions energy: -370.616
where: short stacking energy: -142.437
Base-Backbone interact. energy: 0.117
local terms energy: -154.785530
where:
bonds (distance) C4'-P energy: -25.676
bonds (distance) P-C4' energy: -32.888
flat angles C4'-P-C4' energy: -31.501
flat angles P-C4'-P energy: -16.869
tors. eta vs tors. theta energy: -47.852
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -510.221327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.221327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.092509 (E_RNA)
where:
Base-Base interactions energy: -347.711
where: short stacking energy: -141.779
Base-Backbone interact. energy: -0.544
local terms energy: -162.837075
where:
bonds (distance) C4'-P energy: -29.844
bonds (distance) P-C4' energy: -35.905
flat angles C4'-P-C4' energy: -33.527
flat angles P-C4'-P energy: -18.314
tors. eta vs tors. theta energy: -45.246
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: 9
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -489.096485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.096485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.899581 (E_RNA)
where:
Base-Base interactions energy: -333.665
where: short stacking energy: -138.412
Base-Backbone interact. energy: -0.540
local terms energy: -155.695367
where:
bonds (distance) C4'-P energy: -21.194
bonds (distance) P-C4' energy: -38.372
flat angles C4'-P-C4' energy: -37.881
flat angles P-C4'-P energy: -18.973
tors. eta vs tors. theta energy: -39.276
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -482.322618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.322618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.072561 (E_RNA)
where:
Base-Base interactions energy: -332.405
where: short stacking energy: -139.746
Base-Backbone interact. energy: 0.788
local terms energy: -151.454713
where:
bonds (distance) C4'-P energy: -29.914
bonds (distance) P-C4' energy: -32.442
flat angles C4'-P-C4' energy: -28.839
flat angles P-C4'-P energy: -19.601
tors. eta vs tors. theta energy: -40.660
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -466.145756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.145756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.630277 (E_RNA)
where:
Base-Base interactions energy: -327.425
where: short stacking energy: -138.128
Base-Backbone interact. energy: -0.054
local terms energy: -139.152248
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -25.050
flat angles C4'-P-C4' energy: -34.015
flat angles P-C4'-P energy: -14.487
tors. eta vs tors. theta energy: -40.719
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -467.386791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.386791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.553838 (E_RNA)
where:
Base-Base interactions energy: -321.320
where: short stacking energy: -124.818
Base-Backbone interact. energy: -0.286
local terms energy: -146.947643
where:
bonds (distance) C4'-P energy: -30.460
bonds (distance) P-C4' energy: -30.064
flat angles C4'-P-C4' energy: -29.175
flat angles P-C4'-P energy: -22.962
tors. eta vs tors. theta energy: -34.287
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -420.855693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.855693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.098285 (E_RNA)
where:
Base-Base interactions energy: -292.422
where: short stacking energy: -119.293
Base-Backbone interact. energy: -0.568
local terms energy: -128.107764
where:
bonds (distance) C4'-P energy: -22.213
bonds (distance) P-C4' energy: -29.165
flat angles C4'-P-C4' energy: -26.995
flat angles P-C4'-P energy: -14.200
tors. eta vs tors. theta energy: -35.535
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: 10, replica: 1
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -457.010822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.010822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.969979 (E_RNA)
where:
Base-Base interactions energy: -301.917
where: short stacking energy: -126.854
Base-Backbone interact. energy: -0.162
local terms energy: -155.891327
where:
bonds (distance) C4'-P energy: -25.605
bonds (distance) P-C4' energy: -30.781
flat angles C4'-P-C4' energy: -28.423
flat angles P-C4'-P energy: -25.339
tors. eta vs tors. theta energy: -45.743
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: 1, replica: 8
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -566.317485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.317485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.114389 (E_RNA)
where:
Base-Base interactions energy: -401.850
where: short stacking energy: -156.321
Base-Backbone interact. energy: -0.615
local terms energy: -164.649458
where:
bonds (distance) C4'-P energy: -33.441
bonds (distance) P-C4' energy: -30.498
flat angles C4'-P-C4' energy: -30.047
flat angles P-C4'-P energy: -24.765
tors. eta vs tors. theta energy: -45.898
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: 2, replica: 4
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -550.453924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.453924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.236870 (E_RNA)
where:
Base-Base interactions energy: -376.331
where: short stacking energy: -153.243
Base-Backbone interact. energy: -1.246
local terms energy: -173.659281
where:
bonds (distance) C4'-P energy: -34.849
bonds (distance) P-C4' energy: -33.160
flat angles C4'-P-C4' energy: -35.138
flat angles P-C4'-P energy: -29.356
tors. eta vs tors. theta energy: -41.157
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: 10
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -523.196776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.196776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.225177 (E_RNA)
where:
Base-Base interactions energy: -359.587
where: short stacking energy: -149.438
Base-Backbone interact. energy: -0.634
local terms energy: -164.004273
where:
bonds (distance) C4'-P energy: -34.053
bonds (distance) P-C4' energy: -28.122
flat angles C4'-P-C4' energy: -36.126
flat angles P-C4'-P energy: -27.145
tors. eta vs tors. theta energy: -38.558
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: 4, replica: 9
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -521.088795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.088795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.323744 (E_RNA)
where:
Base-Base interactions energy: -362.071
where: short stacking energy: -159.919
Base-Backbone interact. energy: -0.136
local terms energy: -160.117283
where:
bonds (distance) C4'-P energy: -33.450
bonds (distance) P-C4' energy: -26.185
flat angles C4'-P-C4' energy: -36.949
flat angles P-C4'-P energy: -18.180
tors. eta vs tors. theta energy: -45.354
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: 5, replica: 3
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -505.612097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.612097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.147328 (E_RNA)
where:
Base-Base interactions energy: -357.429
where: short stacking energy: -148.710
Base-Backbone interact. energy: 0.095
local terms energy: -148.813072
where:
bonds (distance) C4'-P energy: -26.147
bonds (distance) P-C4' energy: -32.799
flat angles C4'-P-C4' energy: -32.247
flat angles P-C4'-P energy: -16.328
tors. eta vs tors. theta energy: -41.292
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -506.450821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.450821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.843603 (E_RNA)
where:
Base-Base interactions energy: -349.974
where: short stacking energy: -148.790
Base-Backbone interact. energy: -0.215
local terms energy: -157.654949
where:
bonds (distance) C4'-P energy: -30.241
bonds (distance) P-C4' energy: -30.329
flat angles C4'-P-C4' energy: -33.270
flat angles P-C4'-P energy: -20.990
tors. eta vs tors. theta energy: -42.825
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -468.667298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.667298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.254178 (E_RNA)
where:
Base-Base interactions energy: -326.644
where: short stacking energy: -129.429
Base-Backbone interact. energy: -1.466
local terms energy: -141.144495
where:
bonds (distance) C4'-P energy: -24.521
bonds (distance) P-C4' energy: -33.113
flat angles C4'-P-C4' energy: -29.161
flat angles P-C4'-P energy: -19.385
tors. eta vs tors. theta energy: -34.964
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: 5
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -473.392945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.392945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.107648 (E_RNA)
where:
Base-Base interactions energy: -318.565
where: short stacking energy: -136.092
Base-Backbone interact. energy: -0.626
local terms energy: -154.916225
where:
bonds (distance) C4'-P energy: -34.095
bonds (distance) P-C4' energy: -34.580
flat angles C4'-P-C4' energy: -24.454
flat angles P-C4'-P energy: -19.482
tors. eta vs tors. theta energy: -42.306
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: 6
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -426.992793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.992793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.084274 (E_RNA)
where:
Base-Base interactions energy: -288.321
where: short stacking energy: -111.714
Base-Backbone interact. energy: -0.993
local terms energy: -138.769768
where:
bonds (distance) C4'-P energy: -28.739
bonds (distance) P-C4' energy: -25.092
flat angles C4'-P-C4' energy: -34.949
flat angles P-C4'-P energy: -21.661
tors. eta vs tors. theta energy: -28.328
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: 10, replica: 1
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -447.362679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.362679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.554219 (E_RNA)
where:
Base-Base interactions energy: -307.965
where: short stacking energy: -124.013
Base-Backbone interact. energy: -0.403
local terms energy: -139.186304
where:
bonds (distance) C4'-P energy: -20.200
bonds (distance) P-C4' energy: -33.157
flat angles C4'-P-C4' energy: -29.224
flat angles P-C4'-P energy: -20.570
tors. eta vs tors. theta energy: -36.036
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -567.031434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.031434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.518448 (E_RNA)
where:
Base-Base interactions energy: -400.516
where: short stacking energy: -151.137
Base-Backbone interact. energy: -1.089
local terms energy: -165.913434
where:
bonds (distance) C4'-P energy: -34.062
bonds (distance) P-C4' energy: -34.446
flat angles C4'-P-C4' energy: -34.877
flat angles P-C4'-P energy: -20.595
tors. eta vs tors. theta energy: -41.934
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -537.591797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.591797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.884159 (E_RNA)
where:
Base-Base interactions energy: -370.347
where: short stacking energy: -151.723
Base-Backbone interact. energy: 0.051
local terms energy: -167.588969
where:
bonds (distance) C4'-P energy: -29.334
bonds (distance) P-C4' energy: -33.586
flat angles C4'-P-C4' energy: -35.587
flat angles P-C4'-P energy: -23.792
tors. eta vs tors. theta energy: -45.288
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -529.197444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.197444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.058734 (E_RNA)
where:
Base-Base interactions energy: -367.536
where: short stacking energy: -156.123
Base-Backbone interact. energy: -0.026
local terms energy: -162.496510
where:
bonds (distance) C4'-P energy: -26.416
bonds (distance) P-C4' energy: -33.425
flat angles C4'-P-C4' energy: -35.920
flat angles P-C4'-P energy: -23.729
tors. eta vs tors. theta energy: -43.006
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: 4, replica: 10
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -518.912460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.912460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.508917 (E_RNA)
where:
Base-Base interactions energy: -354.709
where: short stacking energy: -146.281
Base-Backbone interact. energy: -0.836
local terms energy: -163.963885
where:
bonds (distance) C4'-P energy: -33.238
bonds (distance) P-C4' energy: -28.109
flat angles C4'-P-C4' energy: -35.140
flat angles P-C4'-P energy: -23.625
tors. eta vs tors. theta energy: -43.851
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -504.577861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.577861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.950501 (E_RNA)
where:
Base-Base interactions energy: -356.281
where: short stacking energy: -144.752
Base-Backbone interact. energy: -0.085
local terms energy: -148.584573
where:
bonds (distance) C4'-P energy: -32.004
bonds (distance) P-C4' energy: -23.001
flat angles C4'-P-C4' energy: -28.100
flat angles P-C4'-P energy: -23.733
tors. eta vs tors. theta energy: -41.746
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: 3
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -509.886448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.886448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.167377 (E_RNA)
where:
Base-Base interactions energy: -339.447
where: short stacking energy: -141.333
Base-Backbone interact. energy: -0.287
local terms energy: -170.433188
where:
bonds (distance) C4'-P energy: -32.218
bonds (distance) P-C4' energy: -33.375
flat angles C4'-P-C4' energy: -33.010
flat angles P-C4'-P energy: -23.342
tors. eta vs tors. theta energy: -48.489
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: 5
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -474.842180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.842180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.202366 (E_RNA)
where:
Base-Base interactions energy: -315.678
where: short stacking energy: -128.625
Base-Backbone interact. energy: -0.628
local terms energy: -158.896125
where:
bonds (distance) C4'-P energy: -31.623
bonds (distance) P-C4' energy: -32.465
flat angles C4'-P-C4' energy: -34.282
flat angles P-C4'-P energy: -22.222
tors. eta vs tors. theta energy: -38.304
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -473.491675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.491675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.093199 (E_RNA)
where:
Base-Base interactions energy: -319.726
where: short stacking energy: -121.577
Base-Backbone interact. energy: -0.735
local terms energy: -153.632323
where:
bonds (distance) C4'-P energy: -31.784
bonds (distance) P-C4' energy: -29.266
flat angles C4'-P-C4' energy: -31.458
flat angles P-C4'-P energy: -21.975
tors. eta vs tors. theta energy: -39.150
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: 1
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -463.679845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.679845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.158217 (E_RNA)
where:
Base-Base interactions energy: -326.275
where: short stacking energy: -137.308
Base-Backbone interact. energy: -0.606
local terms energy: -138.277762
where:
bonds (distance) C4'-P energy: -21.556
bonds (distance) P-C4' energy: -20.414
flat angles C4'-P-C4' energy: -36.137
flat angles P-C4'-P energy: -20.358
tors. eta vs tors. theta energy: -39.813
Dist. restrs. and SS energy: 1.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -419.539485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.539485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.549044 (E_RNA)
where:
Base-Base interactions energy: -297.111
where: short stacking energy: -118.751
Base-Backbone interact. energy: -1.110
local terms energy: -122.327326
where:
bonds (distance) C4'-P energy: -28.625
bonds (distance) P-C4' energy: -20.021
flat angles C4'-P-C4' energy: -21.161
flat angles P-C4'-P energy: -19.120
tors. eta vs tors. theta energy: -33.400
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -545.861073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.861073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.190315 (E_RNA)
where:
Base-Base interactions energy: -369.166
where: short stacking energy: -159.668
Base-Backbone interact. energy: -0.429
local terms energy: -176.595287
where:
bonds (distance) C4'-P energy: -33.915
bonds (distance) P-C4' energy: -32.033
flat angles C4'-P-C4' energy: -35.716
flat angles P-C4'-P energy: -27.868
tors. eta vs tors. theta energy: -47.063
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -542.266083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.266083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.587073 (E_RNA)
where:
Base-Base interactions energy: -383.099
where: short stacking energy: -149.505
Base-Backbone interact. energy: -0.515
local terms energy: -158.973657
where:
bonds (distance) C4'-P energy: -24.557
bonds (distance) P-C4' energy: -26.787
flat angles C4'-P-C4' energy: -34.925
flat angles P-C4'-P energy: -24.175
tors. eta vs tors. theta energy: -48.530
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -521.212873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.212873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.025259 (E_RNA)
where:
Base-Base interactions energy: -354.307
where: short stacking energy: -147.312
Base-Backbone interact. energy: -0.276
local terms energy: -167.442060
where:
bonds (distance) C4'-P energy: -33.858
bonds (distance) P-C4' energy: -32.406
flat angles C4'-P-C4' energy: -40.247
flat angles P-C4'-P energy: -20.405
tors. eta vs tors. theta energy: -40.527
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -527.977662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.977662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.494964 (E_RNA)
where:
Base-Base interactions energy: -360.677
where: short stacking energy: -149.958
Base-Backbone interact. energy: -0.062
local terms energy: -167.755967
where:
bonds (distance) C4'-P energy: -36.555
bonds (distance) P-C4' energy: -26.232
flat angles C4'-P-C4' energy: -35.361
flat angles P-C4'-P energy: -20.931
tors. eta vs tors. theta energy: -48.678
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: 10
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -516.950403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.950403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.325526 (E_RNA)
where:
Base-Base interactions energy: -354.419
where: short stacking energy: -143.887
Base-Backbone interact. energy: -0.522
local terms energy: -162.383981
where:
bonds (distance) C4'-P energy: -27.615
bonds (distance) P-C4' energy: -30.958
flat angles C4'-P-C4' energy: -35.530
flat angles P-C4'-P energy: -24.852
tors. eta vs tors. theta energy: -43.429
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: 3
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -504.681761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.681761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.910367 (E_RNA)
where:
Base-Base interactions energy: -343.130
where: short stacking energy: -145.737
Base-Backbone interact. energy: -0.755
local terms energy: -161.025853
where:
bonds (distance) C4'-P energy: -28.897
bonds (distance) P-C4' energy: -29.998
flat angles C4'-P-C4' energy: -32.505
flat angles P-C4'-P energy: -26.532
tors. eta vs tors. theta energy: -43.094
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: 7, replica: 5
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -471.129956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.129956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.468223 (E_RNA)
where:
Base-Base interactions energy: -328.742
where: short stacking energy: -137.059
Base-Backbone interact. energy: -0.676
local terms energy: -142.050241
where:
bonds (distance) C4'-P energy: -17.605
bonds (distance) P-C4' energy: -27.148
flat angles C4'-P-C4' energy: -35.959
flat angles P-C4'-P energy: -16.970
tors. eta vs tors. theta energy: -44.369
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: 8, replica: 2
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -450.996316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.996316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.470226 (E_RNA)
where:
Base-Base interactions energy: -323.534
where: short stacking energy: -135.149
Base-Backbone interact. energy: -0.594
local terms energy: -127.342553
where:
bonds (distance) C4'-P energy: -24.744
bonds (distance) P-C4' energy: -29.710
flat angles C4'-P-C4' energy: -24.540
flat angles P-C4'-P energy: -13.102
tors. eta vs tors. theta energy: -35.246
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -454.693735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.693735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.174234 (E_RNA)
where:
Base-Base interactions energy: -312.970
where: short stacking energy: -135.711
Base-Backbone interact. energy: -0.173
local terms energy: -143.031085
where:
bonds (distance) C4'-P energy: -28.593
bonds (distance) P-C4' energy: -29.854
flat angles C4'-P-C4' energy: -30.329
flat angles P-C4'-P energy: -22.179
tors. eta vs tors. theta energy: -32.075
Dist. restrs. and SS energy: 1.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -415.196532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.196532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.951026 (E_RNA)
where:
Base-Base interactions energy: -283.745
where: short stacking energy: -106.379
Base-Backbone interact. energy: 0.229
local terms energy: -132.434782
where:
bonds (distance) C4'-P energy: -18.184
bonds (distance) P-C4' energy: -33.765
flat angles C4'-P-C4' energy: -35.175
flat angles P-C4'-P energy: -14.196
tors. eta vs tors. theta energy: -31.115
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: 1, replica: 4
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -557.435591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.435591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.759164 (E_RNA)
where:
Base-Base interactions energy: -384.489
where: short stacking energy: -166.602
Base-Backbone interact. energy: -0.058
local terms energy: -173.211303
where:
bonds (distance) C4'-P energy: -31.748
bonds (distance) P-C4' energy: -34.735
flat angles C4'-P-C4' energy: -36.113
flat angles P-C4'-P energy: -25.093
tors. eta vs tors. theta energy: -45.522
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: 424
Temperature: 0.950000
Total energy: -532.778300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.778300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.083935 (E_RNA)
where:
Base-Base interactions energy: -357.856
where: short stacking energy: -150.166
Base-Backbone interact. energy: -0.091
local terms energy: -175.137311
where:
bonds (distance) C4'-P energy: -34.461
bonds (distance) P-C4' energy: -34.747
flat angles C4'-P-C4' energy: -32.258
flat angles P-C4'-P energy: -27.656
tors. eta vs tors. theta energy: -46.015
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: 9
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -519.585978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.585978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.925668 (E_RNA)
where:
Base-Base interactions energy: -353.406
where: short stacking energy: -157.623
Base-Backbone interact. energy: -0.828
local terms energy: -165.691320
where:
bonds (distance) C4'-P energy: -33.284
bonds (distance) P-C4' energy: -33.689
flat angles C4'-P-C4' energy: -30.582
flat angles P-C4'-P energy: -25.607
tors. eta vs tors. theta energy: -42.528
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -514.066726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.066726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.282592 (E_RNA)
where:
Base-Base interactions energy: -342.706
where: short stacking energy: -143.156
Base-Backbone interact. energy: 0.280
local terms energy: -171.856151
where:
bonds (distance) C4'-P energy: -33.076
bonds (distance) P-C4' energy: -33.311
flat angles C4'-P-C4' energy: -32.860
flat angles P-C4'-P energy: -27.640
tors. eta vs tors. theta energy: -44.970
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -506.054101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.054101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.304841 (E_RNA)
where:
Base-Base interactions energy: -345.983
where: short stacking energy: -135.977
Base-Backbone interact. energy: -1.095
local terms energy: -159.227036
where:
bonds (distance) C4'-P energy: -34.485
bonds (distance) P-C4' energy: -28.954
flat angles C4'-P-C4' energy: -33.423
flat angles P-C4'-P energy: -23.126
tors. eta vs tors. theta energy: -39.239
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: 10
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -490.254226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.254226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.840710 (E_RNA)
where:
Base-Base interactions energy: -336.978
where: short stacking energy: -132.479
Base-Backbone interact. energy: -0.240
local terms energy: -153.623275
where:
bonds (distance) C4'-P energy: -25.509
bonds (distance) P-C4' energy: -31.014
flat angles C4'-P-C4' energy: -37.145
flat angles P-C4'-P energy: -20.783
tors. eta vs tors. theta energy: -39.172
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -462.539954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.539954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.702442 (E_RNA)
where:
Base-Base interactions energy: -326.516
where: short stacking energy: -133.165
Base-Backbone interact. energy: -0.283
local terms energy: -135.902996
where:
bonds (distance) C4'-P energy: -28.034
bonds (distance) P-C4' energy: -28.926
flat angles C4'-P-C4' energy: -23.077
flat angles P-C4'-P energy: -19.132
tors. eta vs tors. theta energy: -36.735
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -444.275519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.275519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.462093 (E_RNA)
where:
Base-Base interactions energy: -296.244
where: short stacking energy: -114.436
Base-Backbone interact. energy: 1.214
local terms energy: -150.431907
where:
bonds (distance) C4'-P energy: -31.236
bonds (distance) P-C4' energy: -29.370
flat angles C4'-P-C4' energy: -34.309
flat angles P-C4'-P energy: -16.413
tors. eta vs tors. theta energy: -39.103
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -441.587706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.587706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.188785 (E_RNA)
where:
Base-Base interactions energy: -295.692
where: short stacking energy: -125.312
Base-Backbone interact. energy: -0.012
local terms energy: -146.483820
where:
bonds (distance) C4'-P energy: -24.390
bonds (distance) P-C4' energy: -33.342
flat angles C4'-P-C4' energy: -35.423
flat angles P-C4'-P energy: -20.817
tors. eta vs tors. theta energy: -32.512
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -406.364555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.364555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.016818 (E_RNA)
where:
Base-Base interactions energy: -285.671
where: short stacking energy: -103.971
Base-Backbone interact. energy: -0.443
local terms energy: -120.902009
where:
bonds (distance) C4'-P energy: -28.581
bonds (distance) P-C4' energy: -25.882
flat angles C4'-P-C4' energy: -20.629
flat angles P-C4'-P energy: -18.470
tors. eta vs tors. theta energy: -27.339
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: 1, replica: 4
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -575.346229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.346229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.148246 (E_RNA)
where:
Base-Base interactions energy: -401.490
where: short stacking energy: -165.367
Base-Backbone interact. energy: -1.033
local terms energy: -173.624869
where:
bonds (distance) C4'-P energy: -31.655
bonds (distance) P-C4' energy: -33.104
flat angles C4'-P-C4' energy: -34.106
flat angles P-C4'-P energy: -26.303
tors. eta vs tors. theta energy: -48.457
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: 9
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -533.391743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.391743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.752031 (E_RNA)
where:
Base-Base interactions energy: -368.424
where: short stacking energy: -149.480
Base-Backbone interact. energy: -0.295
local terms energy: -165.033365
where:
bonds (distance) C4'-P energy: -39.858
bonds (distance) P-C4' energy: -30.262
flat angles C4'-P-C4' energy: -31.903
flat angles P-C4'-P energy: -18.719
tors. eta vs tors. theta energy: -44.291
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: 425
Temperature: 1.000000
Total energy: -517.303484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.303484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.708814 (E_RNA)
where:
Base-Base interactions energy: -355.334
where: short stacking energy: -151.318
Base-Backbone interact. energy: -1.239
local terms energy: -161.135965
where:
bonds (distance) C4'-P energy: -34.076
bonds (distance) P-C4' energy: -34.594
flat angles C4'-P-C4' energy: -29.750
flat angles P-C4'-P energy: -23.417
tors. eta vs tors. theta energy: -39.298
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -533.907997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.907997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.633827 (E_RNA)
where:
Base-Base interactions energy: -361.149
where: short stacking energy: -150.855
Base-Backbone interact. energy: 0.341
local terms energy: -173.826173
where:
bonds (distance) C4'-P energy: -34.847
bonds (distance) P-C4' energy: -32.592
flat angles C4'-P-C4' energy: -37.322
flat angles P-C4'-P energy: -22.931
tors. eta vs tors. theta energy: -46.135
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: 5, replica: 7
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -503.313268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.313268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.793843 (E_RNA)
where:
Base-Base interactions energy: -342.077
where: short stacking energy: -145.117
Base-Backbone interact. energy: -0.454
local terms energy: -161.263088
where:
bonds (distance) C4'-P energy: -35.315
bonds (distance) P-C4' energy: -30.856
flat angles C4'-P-C4' energy: -32.683
flat angles P-C4'-P energy: -18.470
tors. eta vs tors. theta energy: -43.939
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -493.553036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.553036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.913912 (E_RNA)
where:
Base-Base interactions energy: -338.790
where: short stacking energy: -136.437
Base-Backbone interact. energy: 1.180
local terms energy: -156.303151
where:
bonds (distance) C4'-P energy: -36.478
bonds (distance) P-C4' energy: -26.111
flat angles C4'-P-C4' energy: -34.864
flat angles P-C4'-P energy: -20.712
tors. eta vs tors. theta energy: -38.138
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -479.760277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.760277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.844998 (E_RNA)
where:
Base-Base interactions energy: -322.107
where: short stacking energy: -131.989
Base-Backbone interact. energy: -1.392
local terms energy: -156.346601
where:
bonds (distance) C4'-P energy: -27.676
bonds (distance) P-C4' energy: -35.127
flat angles C4'-P-C4' energy: -33.185
flat angles P-C4'-P energy: -21.617
tors. eta vs tors. theta energy: -38.741
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: 8, replica: 1
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -484.249630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.249630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.710214 (E_RNA)
where:
Base-Base interactions energy: -329.299
where: short stacking energy: -133.955
Base-Backbone interact. energy: -1.131
local terms energy: -155.280598
where:
bonds (distance) C4'-P energy: -29.109
bonds (distance) P-C4' energy: -31.705
flat angles C4'-P-C4' energy: -32.229
flat angles P-C4'-P energy: -21.260
tors. eta vs tors. theta energy: -40.978
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -446.688500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.688500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.554487 (E_RNA)
where:
Base-Base interactions energy: -305.576
where: short stacking energy: -121.005
Base-Backbone interact. energy: -0.795
local terms energy: -141.183647
where:
bonds (distance) C4'-P energy: -27.442
bonds (distance) P-C4' energy: -29.783
flat angles C4'-P-C4' energy: -32.591
flat angles P-C4'-P energy: -14.979
tors. eta vs tors. theta energy: -36.389
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -415.977313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.977313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.534286 (E_RNA)
where:
Base-Base interactions energy: -311.891
where: short stacking energy: -121.625
Base-Backbone interact. energy: -0.730
local terms energy: -104.913365
where:
bonds (distance) C4'-P energy: -18.911
bonds (distance) P-C4' energy: -14.240
flat angles C4'-P-C4' energy: -24.047
flat angles P-C4'-P energy: -23.223
tors. eta vs tors. theta energy: -24.493
Dist. restrs. and SS energy: 1.557 (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: 9
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -546.914462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.914462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.479921 (E_RNA)
where:
Base-Base interactions energy: -369.235
where: short stacking energy: -153.932
Base-Backbone interact. energy: -0.344
local terms energy: -177.901421
where:
bonds (distance) C4'-P energy: -34.828
bonds (distance) P-C4' energy: -31.934
flat angles C4'-P-C4' energy: -35.528
flat angles P-C4'-P energy: -26.705
tors. eta vs tors. theta energy: -48.906
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -555.313172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.313172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.613873 (E_RNA)
where:
Base-Base interactions energy: -389.798
where: short stacking energy: -159.204
Base-Backbone interact. energy: -0.250
local terms energy: -165.565580
where:
bonds (distance) C4'-P energy: -30.974
bonds (distance) P-C4' energy: -31.336
flat angles C4'-P-C4' energy: -31.608
flat angles P-C4'-P energy: -24.427
tors. eta vs tors. theta energy: -47.221
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -526.009814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.009814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.537189 (E_RNA)
where:
Base-Base interactions energy: -353.444
where: short stacking energy: -149.842
Base-Backbone interact. energy: -0.066
local terms energy: -173.027962
where:
bonds (distance) C4'-P energy: -35.407
bonds (distance) P-C4' energy: -34.246
flat angles C4'-P-C4' energy: -35.344
flat angles P-C4'-P energy: -24.479
tors. eta vs tors. theta energy: -43.552
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: 4, replica: 3
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -527.313191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.313191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.707107 (E_RNA)
where:
Base-Base interactions energy: -366.126
where: short stacking energy: -151.246
Base-Backbone interact. energy: 2.679
local terms energy: -164.259491
where:
bonds (distance) C4'-P energy: -29.159
bonds (distance) P-C4' energy: -28.296
flat angles C4'-P-C4' energy: -38.155
flat angles P-C4'-P energy: -23.039
tors. eta vs tors. theta energy: -45.610
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -511.201150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.201150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.722541 (E_RNA)
where:
Base-Base interactions energy: -354.250
where: short stacking energy: -147.415
Base-Backbone interact. energy: -0.400
local terms energy: -157.072697
where:
bonds (distance) C4'-P energy: -25.676
bonds (distance) P-C4' energy: -31.397
flat angles C4'-P-C4' energy: -33.362
flat angles P-C4'-P energy: -25.964
tors. eta vs tors. theta energy: -40.674
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: 7
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -488.126946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.126946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.209936 (E_RNA)
where:
Base-Base interactions energy: -344.249
where: short stacking energy: -133.552
Base-Backbone interact. energy: 1.609
local terms energy: -146.569434
where:
bonds (distance) C4'-P energy: -24.609
bonds (distance) P-C4' energy: -29.113
flat angles C4'-P-C4' energy: -35.283
flat angles P-C4'-P energy: -16.539
tors. eta vs tors. theta energy: -41.025
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -480.816446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.816446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.279381 (E_RNA)
where:
Base-Base interactions energy: -331.288
where: short stacking energy: -129.499
Base-Backbone interact. energy: -0.098
local terms energy: -149.893881
where:
bonds (distance) C4'-P energy: -30.363
bonds (distance) P-C4' energy: -26.864
flat angles C4'-P-C4' energy: -31.739
flat angles P-C4'-P energy: -22.056
tors. eta vs tors. theta energy: -38.871
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: 2
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -462.870671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.870671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.990683 (E_RNA)
where:
Base-Base interactions energy: -313.275
where: short stacking energy: -131.048
Base-Backbone interact. energy: -0.479
local terms energy: -150.236328
where:
bonds (distance) C4'-P energy: -22.884
bonds (distance) P-C4' energy: -33.904
flat angles C4'-P-C4' energy: -35.902
flat angles P-C4'-P energy: -19.651
tors. eta vs tors. theta energy: -37.896
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: 6
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -450.047480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.047480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.424575 (E_RNA)
where:
Base-Base interactions energy: -314.234
where: short stacking energy: -120.594
Base-Backbone interact. energy: -0.147
local terms energy: -136.043170
where:
bonds (distance) C4'-P energy: -26.569
bonds (distance) P-C4' energy: -31.845
flat angles C4'-P-C4' energy: -31.248
flat angles P-C4'-P energy: -13.392
tors. eta vs tors. theta energy: -32.990
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: 10, replica: 5
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -435.108845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.108845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.649654 (E_RNA)
where:
Base-Base interactions energy: -306.272
where: short stacking energy: -109.605
Base-Backbone interact. energy: 2.815
local terms energy: -132.193448
where:
bonds (distance) C4'-P energy: -33.473
bonds (distance) P-C4' energy: -25.400
flat angles C4'-P-C4' energy: -31.902
flat angles P-C4'-P energy: -12.898
tors. eta vs tors. theta energy: -28.521
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: 9
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -531.024709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.024709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.638801 (E_RNA)
where:
Base-Base interactions energy: -369.337
where: short stacking energy: -140.602
Base-Backbone interact. energy: -0.390
local terms energy: -161.912120
where:
bonds (distance) C4'-P energy: -31.012
bonds (distance) P-C4' energy: -29.970
flat angles C4'-P-C4' energy: -37.725
flat angles P-C4'-P energy: -23.066
tors. eta vs tors. theta energy: -40.138
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -554.966745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.966745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.280278 (E_RNA)
where:
Base-Base interactions energy: -386.593
where: short stacking energy: -149.798
Base-Backbone interact. energy: -0.138
local terms energy: -168.549849
where:
bonds (distance) C4'-P energy: -30.539
bonds (distance) P-C4' energy: -31.878
flat angles C4'-P-C4' energy: -36.416
flat angles P-C4'-P energy: -22.658
tors. eta vs tors. theta energy: -47.059
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -508.006510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.006510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.521674 (E_RNA)
where:
Base-Base interactions energy: -349.706
where: short stacking energy: -153.230
Base-Backbone interact. energy: -1.365
local terms energy: -157.451616
where:
bonds (distance) C4'-P energy: -21.469
bonds (distance) P-C4' energy: -29.909
flat angles C4'-P-C4' energy: -34.797
flat angles P-C4'-P energy: -25.582
tors. eta vs tors. theta energy: -45.694
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -529.461472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.461472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.977867 (E_RNA)
where:
Base-Base interactions energy: -367.849
where: short stacking energy: -149.535
Base-Backbone interact. energy: 0.293
local terms energy: -162.421439
where:
bonds (distance) C4'-P energy: -33.908
bonds (distance) P-C4' energy: -32.486
flat angles C4'-P-C4' energy: -30.965
flat angles P-C4'-P energy: -18.232
tors. eta vs tors. theta energy: -46.831
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: 427
Temperature: 1.100000
Total energy: -520.619962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.619962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.134402 (E_RNA)
where:
Base-Base interactions energy: -369.634
where: short stacking energy: -143.275
Base-Backbone interact. energy: -0.988
local terms energy: -150.512968
where:
bonds (distance) C4'-P energy: -23.922
bonds (distance) P-C4' energy: -27.918
flat angles C4'-P-C4' energy: -35.855
flat angles P-C4'-P energy: -16.528
tors. eta vs tors. theta energy: -46.290
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: 7
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -484.019467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.019467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.311929 (E_RNA)
where:
Base-Base interactions energy: -329.180
where: short stacking energy: -137.023
Base-Backbone interact. energy: -0.924
local terms energy: -154.208291
where:
bonds (distance) C4'-P energy: -27.506
bonds (distance) P-C4' energy: -30.316
flat angles C4'-P-C4' energy: -34.953
flat angles P-C4'-P energy: -18.600
tors. eta vs tors. theta energy: -42.833
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -453.119746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.119746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.748433 (E_RNA)
where:
Base-Base interactions energy: -309.867
where: short stacking energy: -131.520
Base-Backbone interact. energy: 0.810
local terms energy: -144.692281
where:
bonds (distance) C4'-P energy: -24.786
bonds (distance) P-C4' energy: -34.079
flat angles C4'-P-C4' energy: -28.231
flat angles P-C4'-P energy: -15.839
tors. eta vs tors. theta energy: -41.758
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -442.026851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.026851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.772429 (E_RNA)
where:
Base-Base interactions energy: -320.706
where: short stacking energy: -115.711
Base-Backbone interact. energy: -0.305
local terms energy: -121.761422
where:
bonds (distance) C4'-P energy: -23.194
bonds (distance) P-C4' energy: -32.676
flat angles C4'-P-C4' energy: -27.245
flat angles P-C4'-P energy: -9.137
tors. eta vs tors. theta energy: -29.508
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -445.084343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.084343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.474916 (E_RNA)
where:
Base-Base interactions energy: -303.834
where: short stacking energy: -108.154
Base-Backbone interact. energy: -0.479
local terms energy: -141.162146
where:
bonds (distance) C4'-P energy: -30.206
bonds (distance) P-C4' energy: -26.390
flat angles C4'-P-C4' energy: -26.555
flat angles P-C4'-P energy: -23.210
tors. eta vs tors. theta energy: -34.801
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: 10, replica: 5
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -440.319926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.319926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.833156 (E_RNA)
where:
Base-Base interactions energy: -314.324
where: short stacking energy: -131.680
Base-Backbone interact. energy: -0.506
local terms energy: -127.003032
where:
bonds (distance) C4'-P energy: -19.958
bonds (distance) P-C4' energy: -25.979
flat angles C4'-P-C4' energy: -34.285
flat angles P-C4'-P energy: -4.881
tors. eta vs tors. theta energy: -41.900
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: 1, replica: 9
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -549.766136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.766136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.779280 (E_RNA)
where:
Base-Base interactions energy: -376.051
where: short stacking energy: -156.695
Base-Backbone interact. energy: -0.369
local terms energy: -174.359208
where:
bonds (distance) C4'-P energy: -34.310
bonds (distance) P-C4' energy: -37.789
flat angles C4'-P-C4' energy: -32.862
flat angles P-C4'-P energy: -22.767
tors. eta vs tors. theta energy: -46.631
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: 2, replica: 4
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -545.453358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.453358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.471660 (E_RNA)
where:
Base-Base interactions energy: -386.144
where: short stacking energy: -159.851
Base-Backbone interact. energy: -1.079
local terms energy: -159.248657
where:
bonds (distance) C4'-P energy: -33.043
bonds (distance) P-C4' energy: -26.985
flat angles C4'-P-C4' energy: -30.830
flat angles P-C4'-P energy: -25.700
tors. eta vs tors. theta energy: -42.690
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: 10
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -546.972442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.972442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.289835 (E_RNA)
where:
Base-Base interactions energy: -391.975
where: short stacking energy: -170.480
Base-Backbone interact. energy: -0.775
local terms energy: -154.540349
where:
bonds (distance) C4'-P energy: -33.784
bonds (distance) P-C4' energy: -24.582
flat angles C4'-P-C4' energy: -34.504
flat angles P-C4'-P energy: -17.492
tors. eta vs tors. theta energy: -44.178
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: 4, replica: 8
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -517.196773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.196773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.786932 (E_RNA)
where:
Base-Base interactions energy: -343.988
where: short stacking energy: -145.258
Base-Backbone interact. energy: -0.238
local terms energy: -173.560649
where:
bonds (distance) C4'-P energy: -35.590
bonds (distance) P-C4' energy: -37.298
flat angles C4'-P-C4' energy: -35.039
flat angles P-C4'-P energy: -23.385
tors. eta vs tors. theta energy: -42.249
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: 7
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -493.833873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.833873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.665278 (E_RNA)
where:
Base-Base interactions energy: -341.136
where: short stacking energy: -145.165
Base-Backbone interact. energy: 1.276
local terms energy: -154.805129
where:
bonds (distance) C4'-P energy: -24.742
bonds (distance) P-C4' energy: -29.924
flat angles C4'-P-C4' energy: -27.950
flat angles P-C4'-P energy: -27.867
tors. eta vs tors. theta energy: -44.322
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: 3
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -495.078437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.078437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.576436 (E_RNA)
where:
Base-Base interactions energy: -335.705
where: short stacking energy: -134.854
Base-Backbone interact. energy: 1.214
local terms energy: -161.085065
where:
bonds (distance) C4'-P energy: -27.412
bonds (distance) P-C4' energy: -30.127
flat angles C4'-P-C4' energy: -35.312
flat angles P-C4'-P energy: -23.588
tors. eta vs tors. theta energy: -44.647
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: 428
Temperature: 1.200000
Total energy: -476.859056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.859056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.906300 (E_RNA)
where:
Base-Base interactions energy: -333.695
where: short stacking energy: -140.984
Base-Backbone interact. energy: -0.617
local terms energy: -143.594536
where:
bonds (distance) C4'-P energy: -27.715
bonds (distance) P-C4' energy: -26.273
flat angles C4'-P-C4' energy: -38.575
flat angles P-C4'-P energy: -14.691
tors. eta vs tors. theta energy: -36.340
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -467.016564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.016564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.350137 (E_RNA)
where:
Base-Base interactions energy: -328.337
where: short stacking energy: -131.343
Base-Backbone interact. energy: -0.476
local terms energy: -138.537806
where:
bonds (distance) C4'-P energy: -25.322
bonds (distance) P-C4' energy: -25.897
flat angles C4'-P-C4' energy: -29.637
flat angles P-C4'-P energy: -18.209
tors. eta vs tors. theta energy: -39.472
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -424.915905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.915905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.052992 (E_RNA)
where:
Base-Base interactions energy: -298.314
where: short stacking energy: -123.340
Base-Backbone interact. energy: -0.513
local terms energy: -127.226799
where:
bonds (distance) C4'-P energy: -30.228
bonds (distance) P-C4' energy: -26.799
flat angles C4'-P-C4' energy: -22.096
flat angles P-C4'-P energy: -15.140
tors. eta vs tors. theta energy: -32.963
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -438.658011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.658011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.926732 (E_RNA)
where:
Base-Base interactions energy: -307.336
where: short stacking energy: -127.580
Base-Backbone interact. energy: -0.270
local terms energy: -133.321016
where:
bonds (distance) C4'-P energy: -28.851
bonds (distance) P-C4' energy: -23.068
flat angles C4'-P-C4' energy: -32.174
flat angles P-C4'-P energy: -18.254
tors. eta vs tors. theta energy: -30.974
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: 1, replica: 9
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -557.970717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.970717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.618437 (E_RNA)
where:
Base-Base interactions energy: -383.549
where: short stacking energy: -157.129
Base-Backbone interact. energy: -0.249
local terms energy: -174.820045
where:
bonds (distance) C4'-P energy: -35.863
bonds (distance) P-C4' energy: -26.025
flat angles C4'-P-C4' energy: -38.355
flat angles P-C4'-P energy: -26.490
tors. eta vs tors. theta energy: -48.086
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: 4
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -555.032734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.032734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.399479 (E_RNA)
where:
Base-Base interactions energy: -385.047
where: short stacking energy: -140.333
Base-Backbone interact. energy: -1.301
local terms energy: -169.051610
where:
bonds (distance) C4'-P energy: -33.067
bonds (distance) P-C4' energy: -35.292
flat angles C4'-P-C4' energy: -31.986
flat angles P-C4'-P energy: -18.396
tors. eta vs tors. theta energy: -50.310
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: 429
Temperature: 1.000000
Total energy: -528.561904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.561904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.078759 (E_RNA)
where:
Base-Base interactions energy: -363.052
where: short stacking energy: -139.209
Base-Backbone interact. energy: -1.120
local terms energy: -164.907271
where:
bonds (distance) C4'-P energy: -29.231
bonds (distance) P-C4' energy: -34.862
flat angles C4'-P-C4' energy: -33.702
flat angles P-C4'-P energy: -22.524
tors. eta vs tors. theta energy: -44.588
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -511.876305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.876305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.601027 (E_RNA)
where:
Base-Base interactions energy: -354.463
where: short stacking energy: -138.900
Base-Backbone interact. energy: -0.359
local terms energy: -157.779314
where:
bonds (distance) C4'-P energy: -28.472
bonds (distance) P-C4' energy: -36.806
flat angles C4'-P-C4' energy: -32.742
flat angles P-C4'-P energy: -18.308
tors. eta vs tors. theta energy: -41.451
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: 7
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -494.324541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.324541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.714237 (E_RNA)
where:
Base-Base interactions energy: -335.884
where: short stacking energy: -132.100
Base-Backbone interact. energy: -0.490
local terms energy: -158.340237
where:
bonds (distance) C4'-P energy: -32.032
bonds (distance) P-C4' energy: -32.103
flat angles C4'-P-C4' energy: -35.344
flat angles P-C4'-P energy: -24.977
tors. eta vs tors. theta energy: -33.884
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: 3
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -499.032871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.032871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.890398 (E_RNA)
where:
Base-Base interactions energy: -344.133
where: short stacking energy: -136.243
Base-Backbone interact. energy: -1.133
local terms energy: -154.624821
where:
bonds (distance) C4'-P energy: -34.694
bonds (distance) P-C4' energy: -24.246
flat angles C4'-P-C4' energy: -33.503
flat angles P-C4'-P energy: -22.101
tors. eta vs tors. theta energy: -40.080
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: 6
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -458.308121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.308121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.335272 (E_RNA)
where:
Base-Base interactions energy: -325.378
where: short stacking energy: -129.202
Base-Backbone interact. energy: 1.885
local terms energy: -135.842302
where:
bonds (distance) C4'-P energy: -28.256
bonds (distance) P-C4' energy: -26.014
flat angles C4'-P-C4' energy: -36.477
flat angles P-C4'-P energy: -10.853
tors. eta vs tors. theta energy: -34.242
Dist. restrs. and SS energy: 1.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -461.817968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.817968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.628608 (E_RNA)
where:
Base-Base interactions energy: -323.616
where: short stacking energy: -124.356
Base-Backbone interact. energy: -0.105
local terms energy: -138.907948
where:
bonds (distance) C4'-P energy: -29.896
bonds (distance) P-C4' energy: -29.354
flat angles C4'-P-C4' energy: -25.391
flat angles P-C4'-P energy: -15.264
tors. eta vs tors. theta energy: -39.003
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -471.439682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.439682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.510440 (E_RNA)
where:
Base-Base interactions energy: -312.982
where: short stacking energy: -128.457
Base-Backbone interact. energy: 0.096
local terms energy: -159.625050
where:
bonds (distance) C4'-P energy: -32.969
bonds (distance) P-C4' energy: -31.735
flat angles C4'-P-C4' energy: -33.065
flat angles P-C4'-P energy: -15.729
tors. eta vs tors. theta energy: -46.126
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: 10, replica: 2
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -450.416552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.416552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.018679 (E_RNA)
where:
Base-Base interactions energy: -318.267
where: short stacking energy: -120.456
Base-Backbone interact. energy: -0.431
local terms energy: -132.319930
where:
bonds (distance) C4'-P energy: -23.989
bonds (distance) P-C4' energy: -29.533
flat angles C4'-P-C4' energy: -28.475
flat angles P-C4'-P energy: -18.591
tors. eta vs tors. theta energy: -31.733
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: 4
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -576.491007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.491007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.879426 (E_RNA)
where:
Base-Base interactions energy: -386.980
where: short stacking energy: -164.299
Base-Backbone interact. energy: -1.103
local terms energy: -188.796273
where:
bonds (distance) C4'-P energy: -35.352
bonds (distance) P-C4' energy: -38.136
flat angles C4'-P-C4' energy: -34.436
flat angles P-C4'-P energy: -27.931
tors. eta vs tors. theta energy: -52.942
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -540.710824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.710824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.990133 (E_RNA)
where:
Base-Base interactions energy: -362.663
where: short stacking energy: -157.714
Base-Backbone interact. energy: 0.848
local terms energy: -179.175408
where:
bonds (distance) C4'-P energy: -31.476
bonds (distance) P-C4' energy: -34.547
flat angles C4'-P-C4' energy: -37.773
flat angles P-C4'-P energy: -26.793
tors. eta vs tors. theta energy: -48.587
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: 10
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -537.673396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.673396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.070993 (E_RNA)
where:
Base-Base interactions energy: -367.458
where: short stacking energy: -157.902
Base-Backbone interact. energy: -0.629
local terms energy: -169.983959
where:
bonds (distance) C4'-P energy: -29.195
bonds (distance) P-C4' energy: -33.322
flat angles C4'-P-C4' energy: -32.531
flat angles P-C4'-P energy: -25.229
tors. eta vs tors. theta energy: -49.708
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: 8
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -508.303701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.303701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.947540 (E_RNA)
where:
Base-Base interactions energy: -349.563
where: short stacking energy: -153.750
Base-Backbone interact. energy: -0.225
local terms energy: -159.159599
where:
bonds (distance) C4'-P energy: -25.239
bonds (distance) P-C4' energy: -28.780
flat angles C4'-P-C4' energy: -37.870
flat angles P-C4'-P energy: -24.926
tors. eta vs tors. theta energy: -42.344
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -493.832611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.832611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.864531 (E_RNA)
where:
Base-Base interactions energy: -335.358
where: short stacking energy: -142.556
Base-Backbone interact. energy: -0.276
local terms energy: -159.229826
where:
bonds (distance) C4'-P energy: -30.716
bonds (distance) P-C4' energy: -24.316
flat angles C4'-P-C4' energy: -37.432
flat angles P-C4'-P energy: -21.269
tors. eta vs tors. theta energy: -45.497
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -486.262216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.262216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.346898 (E_RNA)
where:
Base-Base interactions energy: -328.899
where: short stacking energy: -127.212
Base-Backbone interact. energy: -0.855
local terms energy: -156.593505
where:
bonds (distance) C4'-P energy: -28.093
bonds (distance) P-C4' energy: -33.792
flat angles C4'-P-C4' energy: -34.663
flat angles P-C4'-P energy: -19.100
tors. eta vs tors. theta energy: -40.946
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -472.642896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.642896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.951939 (E_RNA)
where:
Base-Base interactions energy: -323.054
where: short stacking energy: -127.587
Base-Backbone interact. energy: 0.349
local terms energy: -150.246813
where:
bonds (distance) C4'-P energy: -24.758
bonds (distance) P-C4' energy: -28.898
flat angles C4'-P-C4' energy: -37.865
flat angles P-C4'-P energy: -20.935
tors. eta vs tors. theta energy: -37.790
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: 6
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -456.913881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.913881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.165909 (E_RNA)
where:
Base-Base interactions energy: -317.226
where: short stacking energy: -127.922
Base-Backbone interact. energy: -0.295
local terms energy: -140.644259
where:
bonds (distance) C4'-P energy: -26.903
bonds (distance) P-C4' energy: -31.234
flat angles C4'-P-C4' energy: -30.374
flat angles P-C4'-P energy: -13.735
tors. eta vs tors. theta energy: -38.398
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -467.681980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.681980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.242635 (E_RNA)
where:
Base-Base interactions energy: -320.894
where: short stacking energy: -129.817
Base-Backbone interact. energy: -0.607
local terms energy: -146.741804
where:
bonds (distance) C4'-P energy: -26.075
bonds (distance) P-C4' energy: -31.787
flat angles C4'-P-C4' energy: -31.853
flat angles P-C4'-P energy: -15.442
tors. eta vs tors. theta energy: -41.585
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: 2
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -451.513607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.513607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.553264 (E_RNA)
where:
Base-Base interactions energy: -315.633
where: short stacking energy: -121.649
Base-Backbone interact. energy: -0.150
local terms energy: -136.770404
where:
bonds (distance) C4'-P energy: -23.830
bonds (distance) P-C4' energy: -26.364
flat angles C4'-P-C4' energy: -27.475
flat angles P-C4'-P energy: -19.966
tors. eta vs tors. theta energy: -39.135
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -555.697377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.697377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.174493 (E_RNA)
where:
Base-Base interactions energy: -396.006
where: short stacking energy: -165.492
Base-Backbone interact. energy: -0.750
local terms energy: -159.418788
where:
bonds (distance) C4'-P energy: -31.955
bonds (distance) P-C4' energy: -28.493
flat angles C4'-P-C4' energy: -33.393
flat angles P-C4'-P energy: -23.273
tors. eta vs tors. theta energy: -42.304
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: 431
Temperature: 0.950000
Total energy: -524.195949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.195949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.504045 (E_RNA)
where:
Base-Base interactions energy: -356.266
where: short stacking energy: -150.074
Base-Backbone interact. energy: -0.178
local terms energy: -168.059584
where:
bonds (distance) C4'-P energy: -30.510
bonds (distance) P-C4' energy: -33.256
flat angles C4'-P-C4' energy: -38.202
flat angles P-C4'-P energy: -19.808
tors. eta vs tors. theta energy: -46.284
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: 3, replica: 10
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -534.589603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.589603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.999001 (E_RNA)
where:
Base-Base interactions energy: -370.958
where: short stacking energy: -153.276
Base-Backbone interact. energy: -1.596
local terms energy: -162.445549
where:
bonds (distance) C4'-P energy: -31.782
bonds (distance) P-C4' energy: -26.809
flat angles C4'-P-C4' energy: -32.983
flat angles P-C4'-P energy: -25.181
tors. eta vs tors. theta energy: -45.690
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: 8
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -519.740151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.740151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.847192 (E_RNA)
where:
Base-Base interactions energy: -356.908
where: short stacking energy: -151.772
Base-Backbone interact. energy: -0.346
local terms energy: -162.592917
where:
bonds (distance) C4'-P energy: -22.756
bonds (distance) P-C4' energy: -35.230
flat angles C4'-P-C4' energy: -38.107
flat angles P-C4'-P energy: -20.649
tors. eta vs tors. theta energy: -45.851
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -493.458317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.458317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.672791 (E_RNA)
where:
Base-Base interactions energy: -339.395
where: short stacking energy: -130.687
Base-Backbone interact. energy: -0.945
local terms energy: -153.333361
where:
bonds (distance) C4'-P energy: -34.271
bonds (distance) P-C4' energy: -32.876
flat angles C4'-P-C4' energy: -34.771
flat angles P-C4'-P energy: -23.485
tors. eta vs tors. theta energy: -27.930
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: 6, replica: 1
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -492.289322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.289322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.891469 (E_RNA)
where:
Base-Base interactions energy: -334.398
where: short stacking energy: -132.859
Base-Backbone interact. energy: -0.360
local terms energy: -158.134085
where:
bonds (distance) C4'-P energy: -30.410
bonds (distance) P-C4' energy: -33.754
flat angles C4'-P-C4' energy: -31.794
flat angles P-C4'-P energy: -20.512
tors. eta vs tors. theta energy: -41.665
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: 7
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -473.887085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.887085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.033355 (E_RNA)
where:
Base-Base interactions energy: -330.284
where: short stacking energy: -135.396
Base-Backbone interact. energy: -0.231
local terms energy: -143.518467
where:
bonds (distance) C4'-P energy: -29.139
bonds (distance) P-C4' energy: -30.124
flat angles C4'-P-C4' energy: -25.750
flat angles P-C4'-P energy: -18.905
tors. eta vs tors. theta energy: -39.600
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: 8, replica: 5
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -466.294500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.294500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.116583 (E_RNA)
where:
Base-Base interactions energy: -324.288
where: short stacking energy: -127.860
Base-Backbone interact. energy: -0.879
local terms energy: -141.948824
where:
bonds (distance) C4'-P energy: -32.790
bonds (distance) P-C4' energy: -27.732
flat angles C4'-P-C4' energy: -35.282
flat angles P-C4'-P energy: -6.909
tors. eta vs tors. theta energy: -39.237
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -429.527454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.527454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.390466 (E_RNA)
where:
Base-Base interactions energy: -308.896
where: short stacking energy: -114.238
Base-Backbone interact. energy: -0.804
local terms energy: -120.690679
where:
bonds (distance) C4'-P energy: -10.281
bonds (distance) P-C4' energy: -26.931
flat angles C4'-P-C4' energy: -33.649
flat angles P-C4'-P energy: -20.366
tors. eta vs tors. theta energy: -29.463
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -455.171699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.171699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.627827 (E_RNA)
where:
Base-Base interactions energy: -326.755
where: short stacking energy: -121.953
Base-Backbone interact. energy: -1.233
local terms energy: -127.639618
where:
bonds (distance) C4'-P energy: -26.043
bonds (distance) P-C4' energy: -23.363
flat angles C4'-P-C4' energy: -19.470
flat angles P-C4'-P energy: -20.939
tors. eta vs tors. theta energy: -37.824
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -548.269375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.269375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.447869 (E_RNA)
where:
Base-Base interactions energy: -378.632
where: short stacking energy: -165.141
Base-Backbone interact. energy: -0.175
local terms energy: -169.640426
where:
bonds (distance) C4'-P energy: -31.114
bonds (distance) P-C4' energy: -30.268
flat angles C4'-P-C4' energy: -42.150
flat angles P-C4'-P energy: -18.986
tors. eta vs tors. theta energy: -47.123
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: 4
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -554.342567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.342567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.996726 (E_RNA)
where:
Base-Base interactions energy: -387.792
where: short stacking energy: -157.467
Base-Backbone interact. energy: -0.438
local terms energy: -166.766433
where:
bonds (distance) C4'-P energy: -32.585
bonds (distance) P-C4' energy: -24.690
flat angles C4'-P-C4' energy: -35.217
flat angles P-C4'-P energy: -28.990
tors. eta vs tors. theta energy: -45.285
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: 3, replica: 10
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -538.673931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.673931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.106584 (E_RNA)
where:
Base-Base interactions energy: -374.898
where: short stacking energy: -161.108
Base-Backbone interact. energy: 2.099
local terms energy: -166.307824
where:
bonds (distance) C4'-P energy: -29.587
bonds (distance) P-C4' energy: -29.396
flat angles C4'-P-C4' energy: -36.508
flat angles P-C4'-P energy: -23.974
tors. eta vs tors. theta energy: -46.843
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -497.851239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.851239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.329005 (E_RNA)
where:
Base-Base interactions energy: -349.012
where: short stacking energy: -135.491
Base-Backbone interact. energy: 1.719
local terms energy: -151.035543
where:
bonds (distance) C4'-P energy: -26.611
bonds (distance) P-C4' energy: -29.852
flat angles C4'-P-C4' energy: -29.102
flat angles P-C4'-P energy: -27.092
tors. eta vs tors. theta energy: -38.379
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -497.509857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.509857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.853275 (E_RNA)
where:
Base-Base interactions energy: -357.003
where: short stacking energy: -138.295
Base-Backbone interact. energy: -0.441
local terms energy: -140.409643
where:
bonds (distance) C4'-P energy: -23.481
bonds (distance) P-C4' energy: -30.172
flat angles C4'-P-C4' energy: -33.436
flat angles P-C4'-P energy: -19.695
tors. eta vs tors. theta energy: -33.626
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -474.543614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.543614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.312775 (E_RNA)
where:
Base-Base interactions energy: -312.524
where: short stacking energy: -123.025
Base-Backbone interact. energy: -1.097
local terms energy: -161.691868
where:
bonds (distance) C4'-P energy: -31.860
bonds (distance) P-C4' energy: -28.681
flat angles C4'-P-C4' energy: -36.091
flat angles P-C4'-P energy: -24.675
tors. eta vs tors. theta energy: -40.385
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -479.904703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.904703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.068387 (E_RNA)
where:
Base-Base interactions energy: -336.327
where: short stacking energy: -130.714
Base-Backbone interact. energy: 1.219
local terms energy: -145.960435
where:
bonds (distance) C4'-P energy: -24.399
bonds (distance) P-C4' energy: -32.767
flat angles C4'-P-C4' energy: -34.360
flat angles P-C4'-P energy: -18.203
tors. eta vs tors. theta energy: -36.231
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: 8, replica: 7
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -464.379391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.379391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.619206 (E_RNA)
where:
Base-Base interactions energy: -315.352
where: short stacking energy: -126.246
Base-Backbone interact. energy: -0.388
local terms energy: -148.879349
where:
bonds (distance) C4'-P energy: -29.445
bonds (distance) P-C4' energy: -23.288
flat angles C4'-P-C4' energy: -27.880
flat angles P-C4'-P energy: -22.458
tors. eta vs tors. theta energy: -45.808
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: 432
Temperature: 1.300000
Total energy: -460.482184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.482184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.445445 (E_RNA)
where:
Base-Base interactions energy: -327.189
where: short stacking energy: -128.332
Base-Backbone interact. energy: -0.189
local terms energy: -134.067657
where:
bonds (distance) C4'-P energy: -29.777
bonds (distance) P-C4' energy: -26.868
flat angles C4'-P-C4' energy: -20.623
flat angles P-C4'-P energy: -17.898
tors. eta vs tors. theta energy: -38.903
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -428.592329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.592329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.224082 (E_RNA)
where:
Base-Base interactions energy: -294.896
where: short stacking energy: -112.331
Base-Backbone interact. energy: 0.126
local terms energy: -135.453611
where:
bonds (distance) C4'-P energy: -24.695
bonds (distance) P-C4' energy: -27.011
flat angles C4'-P-C4' energy: -29.759
flat angles P-C4'-P energy: -18.771
tors. eta vs tors. theta energy: -35.217
Dist. restrs. and SS energy: 1.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -548.098406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.098406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.850465 (E_RNA)
where:
Base-Base interactions energy: -362.750
where: short stacking energy: -153.483
Base-Backbone interact. energy: -0.125
local terms energy: -185.975291
where:
bonds (distance) C4'-P energy: -34.882
bonds (distance) P-C4' energy: -36.239
flat angles C4'-P-C4' energy: -35.430
flat angles P-C4'-P energy: -26.357
tors. eta vs tors. theta energy: -53.067
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: 10
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -549.765029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.765029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.573022 (E_RNA)
where:
Base-Base interactions energy: -372.446
where: short stacking energy: -152.853
Base-Backbone interact. energy: -0.784
local terms energy: -177.343861
where:
bonds (distance) C4'-P energy: -31.722
bonds (distance) P-C4' energy: -37.574
flat angles C4'-P-C4' energy: -34.240
flat angles P-C4'-P energy: -26.973
tors. eta vs tors. theta energy: -46.835
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: 3, replica: 4
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -528.915740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.915740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.117367 (E_RNA)
where:
Base-Base interactions energy: -367.052
where: short stacking energy: -147.779
Base-Backbone interact. energy: -0.175
local terms energy: -161.891043
where:
bonds (distance) C4'-P energy: -28.280
bonds (distance) P-C4' energy: -33.193
flat angles C4'-P-C4' energy: -32.513
flat angles P-C4'-P energy: -23.452
tors. eta vs tors. theta energy: -44.453
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -494.483801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.483801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.077630 (E_RNA)
where:
Base-Base interactions energy: -331.972
where: short stacking energy: -132.195
Base-Backbone interact. energy: 0.085
local terms energy: -163.190180
where:
bonds (distance) C4'-P energy: -30.883
bonds (distance) P-C4' energy: -34.716
flat angles C4'-P-C4' energy: -37.144
flat angles P-C4'-P energy: -22.751
tors. eta vs tors. theta energy: -37.696
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -494.556333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.556333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.007891 (E_RNA)
where:
Base-Base interactions energy: -344.682
where: short stacking energy: -135.376
Base-Backbone interact. energy: -2.059
local terms energy: -148.266754
where:
bonds (distance) C4'-P energy: -26.218
bonds (distance) P-C4' energy: -30.655
flat angles C4'-P-C4' energy: -34.795
flat angles P-C4'-P energy: -17.969
tors. eta vs tors. theta energy: -38.630
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -500.500476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.500476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.611666 (E_RNA)
where:
Base-Base interactions energy: -349.283
where: short stacking energy: -127.560
Base-Backbone interact. energy: -0.553
local terms energy: -150.775223
where:
bonds (distance) C4'-P energy: -26.987
bonds (distance) P-C4' energy: -37.585
flat angles C4'-P-C4' energy: -28.862
flat angles P-C4'-P energy: -19.142
tors. eta vs tors. theta energy: -38.199
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -463.318221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.318221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.420418 (E_RNA)
where:
Base-Base interactions energy: -322.638
where: short stacking energy: -132.257
Base-Backbone interact. energy: 0.037
local terms energy: -141.819137
where:
bonds (distance) C4'-P energy: -29.523
bonds (distance) P-C4' energy: -29.939
flat angles C4'-P-C4' energy: -31.751
flat angles P-C4'-P energy: -17.135
tors. eta vs tors. theta energy: -33.472
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: 8, replica: 7
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -476.128336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.128336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.791815 (E_RNA)
where:
Base-Base interactions energy: -329.305
where: short stacking energy: -140.898
Base-Backbone interact. energy: -0.212
local terms energy: -147.275103
where:
bonds (distance) C4'-P energy: -34.176
bonds (distance) P-C4' energy: -28.706
flat angles C4'-P-C4' energy: -28.369
flat angles P-C4'-P energy: -16.981
tors. eta vs tors. theta energy: -39.042
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: 2
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -452.229683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.229683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.116707 (E_RNA)
where:
Base-Base interactions energy: -303.091
where: short stacking energy: -123.353
Base-Backbone interact. energy: -0.371
local terms energy: -150.655303
where:
bonds (distance) C4'-P energy: -35.300
bonds (distance) P-C4' energy: -27.316
flat angles C4'-P-C4' energy: -29.211
flat angles P-C4'-P energy: -21.307
tors. eta vs tors. theta energy: -37.522
Dist. restrs. and SS energy: 1.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -430.062840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.062840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.201871 (E_RNA)
where:
Base-Base interactions energy: -304.996
where: short stacking energy: -132.147
Base-Backbone interact. energy: -0.686
local terms energy: -125.519707
where:
bonds (distance) C4'-P energy: -23.301
bonds (distance) P-C4' energy: -25.922
flat angles C4'-P-C4' energy: -27.313
flat angles P-C4'-P energy: -14.303
tors. eta vs tors. theta energy: -34.680
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -560.834505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.834505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.011057 (E_RNA)
where:
Base-Base interactions energy: -382.762
where: short stacking energy: -150.659
Base-Backbone interact. energy: 0.480
local terms energy: -178.729043
where:
bonds (distance) C4'-P energy: -35.150
bonds (distance) P-C4' energy: -35.856
flat angles C4'-P-C4' energy: -34.914
flat angles P-C4'-P energy: -25.966
tors. eta vs tors. theta energy: -46.842
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: 2, replica: 9
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -528.421088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.421088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.973227 (E_RNA)
where:
Base-Base interactions energy: -359.432
where: short stacking energy: -148.907
Base-Backbone interact. energy: -0.176
local terms energy: -169.365011
where:
bonds (distance) C4'-P energy: -33.064
bonds (distance) P-C4' energy: -34.302
flat angles C4'-P-C4' energy: -35.449
flat angles P-C4'-P energy: -26.650
tors. eta vs tors. theta energy: -39.900
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -545.056240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.056240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.907553 (E_RNA)
where:
Base-Base interactions energy: -377.758
where: short stacking energy: -153.245
Base-Backbone interact. energy: 0.050
local terms energy: -168.199244
where:
bonds (distance) C4'-P energy: -31.123
bonds (distance) P-C4' energy: -32.323
flat angles C4'-P-C4' energy: -36.220
flat angles P-C4'-P energy: -24.407
tors. eta vs tors. theta energy: -44.126
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: 3
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -499.975767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.975767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.298631 (E_RNA)
where:
Base-Base interactions energy: -344.409
where: short stacking energy: -129.868
Base-Backbone interact. energy: -0.575
local terms energy: -155.313817
where:
bonds (distance) C4'-P energy: -32.887
bonds (distance) P-C4' energy: -33.656
flat angles C4'-P-C4' energy: -34.025
flat angles P-C4'-P energy: -17.805
tors. eta vs tors. theta energy: -36.941
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: 5
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -515.882357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.882357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.127552 (E_RNA)
where:
Base-Base interactions energy: -361.735
where: short stacking energy: -136.721
Base-Backbone interact. energy: 3.140
local terms energy: -157.532317
where:
bonds (distance) C4'-P energy: -30.624
bonds (distance) P-C4' energy: -27.141
flat angles C4'-P-C4' energy: -33.628
flat angles P-C4'-P energy: -24.374
tors. eta vs tors. theta energy: -41.765
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: 6, replica: 8
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -474.896023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.896023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.537832 (E_RNA)
where:
Base-Base interactions energy: -325.527
where: short stacking energy: -141.093
Base-Backbone interact. energy: -0.431
local terms energy: -150.579786
where:
bonds (distance) C4'-P energy: -31.540
bonds (distance) P-C4' energy: -26.835
flat angles C4'-P-C4' energy: -34.351
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -35.903
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: 7, replica: 7
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -471.989104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.989104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.266347 (E_RNA)
where:
Base-Base interactions energy: -335.256
where: short stacking energy: -138.403
Base-Backbone interact. energy: -0.701
local terms energy: -136.309134
where:
bonds (distance) C4'-P energy: -26.885
bonds (distance) P-C4' energy: -23.787
flat angles C4'-P-C4' energy: -28.896
flat angles P-C4'-P energy: -15.636
tors. eta vs tors. theta energy: -41.104
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -476.164623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.164623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.371340 (E_RNA)
where:
Base-Base interactions energy: -332.251
where: short stacking energy: -135.974
Base-Backbone interact. energy: -0.566
local terms energy: -143.554702
where:
bonds (distance) C4'-P energy: -30.285
bonds (distance) P-C4' energy: -23.740
flat angles C4'-P-C4' energy: -26.155
flat angles P-C4'-P energy: -22.775
tors. eta vs tors. theta energy: -40.599
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -447.280507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.280507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.092749 (E_RNA)
where:
Base-Base interactions energy: -317.003
where: short stacking energy: -115.272
Base-Backbone interact. energy: -0.836
local terms energy: -130.253396
where:
bonds (distance) C4'-P energy: -27.678
bonds (distance) P-C4' energy: -24.878
flat angles C4'-P-C4' energy: -26.674
flat angles P-C4'-P energy: -19.409
tors. eta vs tors. theta energy: -31.614
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: 6
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -432.979400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.979400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.614565 (E_RNA)
where:
Base-Base interactions energy: -303.013
where: short stacking energy: -116.696
Base-Backbone interact. energy: -0.067
local terms energy: -130.535104
where:
bonds (distance) C4'-P energy: -30.482
bonds (distance) P-C4' energy: -21.586
flat angles C4'-P-C4' energy: -29.914
flat angles P-C4'-P energy: -26.473
tors. eta vs tors. theta energy: -22.081
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: 10
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -549.243207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.243207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.454213 (E_RNA)
where:
Base-Base interactions energy: -385.436
where: short stacking energy: -146.756
Base-Backbone interact. energy: 1.021
local terms energy: -165.039818
where:
bonds (distance) C4'-P energy: -29.802
bonds (distance) P-C4' energy: -30.030
flat angles C4'-P-C4' energy: -40.038
flat angles P-C4'-P energy: -22.861
tors. eta vs tors. theta energy: -42.309
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -543.017660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.017660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.611493 (E_RNA)
where:
Base-Base interactions energy: -363.659
where: short stacking energy: -150.012
Base-Backbone interact. energy: -0.652
local terms energy: -179.300046
where:
bonds (distance) C4'-P energy: -32.564
bonds (distance) P-C4' energy: -33.397
flat angles C4'-P-C4' energy: -35.702
flat angles P-C4'-P energy: -26.238
tors. eta vs tors. theta energy: -51.400
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: 9
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -508.453521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.453521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.829552 (E_RNA)
where:
Base-Base interactions energy: -363.566
where: short stacking energy: -147.088
Base-Backbone interact. energy: 0.932
local terms energy: -146.195115
where:
bonds (distance) C4'-P energy: -29.068
bonds (distance) P-C4' energy: -32.180
flat angles C4'-P-C4' energy: -29.920
flat angles P-C4'-P energy: -17.034
tors. eta vs tors. theta energy: -37.993
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -510.458019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.458019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.262019 (E_RNA)
where:
Base-Base interactions energy: -363.774
where: short stacking energy: -149.548
Base-Backbone interact. energy: -1.256
local terms energy: -146.232177
where:
bonds (distance) C4'-P energy: -25.318
bonds (distance) P-C4' energy: -30.178
flat angles C4'-P-C4' energy: -31.154
flat angles P-C4'-P energy: -15.813
tors. eta vs tors. theta energy: -43.769
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: 5, replica: 3
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -486.167994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.167994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.545799 (E_RNA)
where:
Base-Base interactions energy: -347.870
where: short stacking energy: -147.715
Base-Backbone interact. energy: -0.253
local terms energy: -138.422429
where:
bonds (distance) C4'-P energy: -24.087
bonds (distance) P-C4' energy: -31.881
flat angles C4'-P-C4' energy: -25.803
flat angles P-C4'-P energy: -13.953
tors. eta vs tors. theta energy: -42.698
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -495.564334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.564334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.337568 (E_RNA)
where:
Base-Base interactions energy: -337.711
where: short stacking energy: -148.440
Base-Backbone interact. energy: -0.202
local terms energy: -158.424578
where:
bonds (distance) C4'-P energy: -23.589
bonds (distance) P-C4' energy: -35.776
flat angles C4'-P-C4' energy: -34.172
flat angles P-C4'-P energy: -18.215
tors. eta vs tors. theta energy: -46.673
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: 7, replica: 8
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -459.211658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.211658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.166511 (E_RNA)
where:
Base-Base interactions energy: -310.246
where: short stacking energy: -117.105
Base-Backbone interact. energy: -1.077
local terms energy: -148.843522
where:
bonds (distance) C4'-P energy: -33.544
bonds (distance) P-C4' energy: -21.527
flat angles C4'-P-C4' energy: -32.950
flat angles P-C4'-P energy: -23.257
tors. eta vs tors. theta energy: -37.565
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -471.688888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.688888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.077494 (E_RNA)
where:
Base-Base interactions energy: -327.224
where: short stacking energy: -136.686
Base-Backbone interact. energy: -0.067
local terms energy: -144.786402
where:
bonds (distance) C4'-P energy: -26.340
bonds (distance) P-C4' energy: -30.574
flat angles C4'-P-C4' energy: -31.796
flat angles P-C4'-P energy: -17.971
tors. eta vs tors. theta energy: -38.104
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -450.913792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.913792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.617042 (E_RNA)
where:
Base-Base interactions energy: -316.186
where: short stacking energy: -124.411
Base-Backbone interact. energy: 0.110
local terms energy: -135.541146
where:
bonds (distance) C4'-P energy: -27.594
bonds (distance) P-C4' energy: -28.690
flat angles C4'-P-C4' energy: -29.085
flat angles P-C4'-P energy: -18.961
tors. eta vs tors. theta energy: -31.212
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: 6
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -442.374489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.374489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.067424 (E_RNA)
where:
Base-Base interactions energy: -305.228
where: short stacking energy: -120.799
Base-Backbone interact. energy: -0.239
local terms energy: -137.600614
where:
bonds (distance) C4'-P energy: -35.510
bonds (distance) P-C4' energy: -24.800
flat angles C4'-P-C4' energy: -22.420
flat angles P-C4'-P energy: -11.137
tors. eta vs tors. theta energy: -43.733
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: 4
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -538.114219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.114219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.763855 (E_RNA)
where:
Base-Base interactions energy: -364.784
where: short stacking energy: -158.725
Base-Backbone interact. energy: -1.215
local terms energy: -172.764929
where:
bonds (distance) C4'-P energy: -34.735
bonds (distance) P-C4' energy: -32.055
flat angles C4'-P-C4' energy: -35.609
flat angles P-C4'-P energy: -25.693
tors. eta vs tors. theta energy: -44.673
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -551.750120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.750120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.977220 (E_RNA)
where:
Base-Base interactions energy: -388.225
where: short stacking energy: -162.978
Base-Backbone interact. energy: -0.549
local terms energy: -163.203142
where:
bonds (distance) C4'-P energy: -28.010
bonds (distance) P-C4' energy: -24.959
flat angles C4'-P-C4' energy: -36.960
flat angles P-C4'-P energy: -25.347
tors. eta vs tors. theta energy: -47.926
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: 3, replica: 5
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -517.926578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.926578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.678118 (E_RNA)
where:
Base-Base interactions energy: -359.571
where: short stacking energy: -141.505
Base-Backbone interact. energy: -0.421
local terms energy: -158.686630
where:
bonds (distance) C4'-P energy: -33.183
bonds (distance) P-C4' energy: -35.315
flat angles C4'-P-C4' energy: -30.334
flat angles P-C4'-P energy: -19.637
tors. eta vs tors. theta energy: -40.217
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: 4, replica: 9
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -508.763081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.763081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.447255 (E_RNA)
where:
Base-Base interactions energy: -342.122
where: short stacking energy: -148.486
Base-Backbone interact. energy: -0.065
local terms energy: -167.260109
where:
bonds (distance) C4'-P energy: -29.805
bonds (distance) P-C4' energy: -34.187
flat angles C4'-P-C4' energy: -31.535
flat angles P-C4'-P energy: -26.994
tors. eta vs tors. theta energy: -44.739
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: 7
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -495.861166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.861166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.329579 (E_RNA)
where:
Base-Base interactions energy: -339.684
where: short stacking energy: -134.562
Base-Backbone interact. energy: -0.296
local terms energy: -156.349876
where:
bonds (distance) C4'-P energy: -28.755
bonds (distance) P-C4' energy: -30.750
flat angles C4'-P-C4' energy: -34.687
flat angles P-C4'-P energy: -21.672
tors. eta vs tors. theta energy: -40.486
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -474.831743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.831743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.977277 (E_RNA)
where:
Base-Base interactions energy: -325.405
where: short stacking energy: -113.948
Base-Backbone interact. energy: -0.164
local terms energy: -149.408961
where:
bonds (distance) C4'-P energy: -29.241
bonds (distance) P-C4' energy: -27.533
flat angles C4'-P-C4' energy: -32.337
flat angles P-C4'-P energy: -24.231
tors. eta vs tors. theta energy: -36.067
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -476.376008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.376008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.004895 (E_RNA)
where:
Base-Base interactions energy: -318.669
where: short stacking energy: -129.504
Base-Backbone interact. energy: -0.457
local terms energy: -157.879039
where:
bonds (distance) C4'-P energy: -33.642
bonds (distance) P-C4' energy: -20.447
flat angles C4'-P-C4' energy: -37.884
flat angles P-C4'-P energy: -24.093
tors. eta vs tors. theta energy: -41.812
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -475.864554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.864554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.761014 (E_RNA)
where:
Base-Base interactions energy: -327.213
where: short stacking energy: -120.813
Base-Backbone interact. energy: -0.238
local terms energy: -149.309730
where:
bonds (distance) C4'-P energy: -21.931
bonds (distance) P-C4' energy: -28.860
flat angles C4'-P-C4' energy: -35.445
flat angles P-C4'-P energy: -22.546
tors. eta vs tors. theta energy: -40.529
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -464.893160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.893160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.023700 (E_RNA)
where:
Base-Base interactions energy: -328.418
where: short stacking energy: -130.195
Base-Backbone interact. energy: 0.383
local terms energy: -137.988983
where:
bonds (distance) C4'-P energy: -23.501
bonds (distance) P-C4' energy: -24.573
flat angles C4'-P-C4' energy: -37.494
flat angles P-C4'-P energy: -15.709
tors. eta vs tors. theta energy: -36.711
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -430.673991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.673991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.294186 (E_RNA)
where:
Base-Base interactions energy: -304.600
where: short stacking energy: -122.480
Base-Backbone interact. energy: 6.265
local terms energy: -132.959440
where:
bonds (distance) C4'-P energy: -25.755
bonds (distance) P-C4' energy: -29.380
flat angles C4'-P-C4' energy: -31.008
flat angles P-C4'-P energy: -15.575
tors. eta vs tors. theta energy: -31.242
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: 4
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -536.366402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.366402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.923556 (E_RNA)
where:
Base-Base interactions energy: -356.323
where: short stacking energy: -147.310
Base-Backbone interact. energy: -0.161
local terms energy: -180.439103
where:
bonds (distance) C4'-P energy: -38.521
bonds (distance) P-C4' energy: -37.336
flat angles C4'-P-C4' energy: -36.285
flat angles P-C4'-P energy: -22.797
tors. eta vs tors. theta energy: -45.500
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: 10
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -542.548488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.548488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.144414 (E_RNA)
where:
Base-Base interactions energy: -364.633
where: short stacking energy: -146.414
Base-Backbone interact. energy: -0.535
local terms energy: -177.975804
where:
bonds (distance) C4'-P energy: -38.139
bonds (distance) P-C4' energy: -32.407
flat angles C4'-P-C4' energy: -37.957
flat angles P-C4'-P energy: -25.552
tors. eta vs tors. theta energy: -43.921
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: 5
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -523.444277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.444277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.638922 (E_RNA)
where:
Base-Base interactions energy: -361.197
where: short stacking energy: -138.720
Base-Backbone interact. energy: -0.181
local terms energy: -162.260551
where:
bonds (distance) C4'-P energy: -22.585
bonds (distance) P-C4' energy: -32.602
flat angles C4'-P-C4' energy: -35.316
flat angles P-C4'-P energy: -23.411
tors. eta vs tors. theta energy: -48.347
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -514.432955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.432955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.016289 (E_RNA)
where:
Base-Base interactions energy: -347.795
where: short stacking energy: -154.453
Base-Backbone interact. energy: -0.400
local terms energy: -166.821894
where:
bonds (distance) C4'-P energy: -31.252
bonds (distance) P-C4' energy: -31.722
flat angles C4'-P-C4' energy: -32.512
flat angles P-C4'-P energy: -24.405
tors. eta vs tors. theta energy: -46.931
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: 5, replica: 9
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -494.568643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.568643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.172554 (E_RNA)
where:
Base-Base interactions energy: -350.071
where: short stacking energy: -145.854
Base-Backbone interact. energy: 0.363
local terms energy: -145.465018
where:
bonds (distance) C4'-P energy: -24.783
bonds (distance) P-C4' energy: -29.849
flat angles C4'-P-C4' energy: -33.366
flat angles P-C4'-P energy: -13.162
tors. eta vs tors. theta energy: -44.305
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: 6, replica: 1
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -488.230791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.230791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.931320 (E_RNA)
where:
Base-Base interactions energy: -332.708
where: short stacking energy: -128.395
Base-Backbone interact. energy: -0.403
local terms energy: -155.821190
where:
bonds (distance) C4'-P energy: -37.954
bonds (distance) P-C4' energy: -30.099
flat angles C4'-P-C4' energy: -21.237
flat angles P-C4'-P energy: -27.421
tors. eta vs tors. theta energy: -39.110
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -463.575682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.575682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.658791 (E_RNA)
where:
Base-Base interactions energy: -330.038
where: short stacking energy: -130.980
Base-Backbone interact. energy: -0.340
local terms energy: -134.280681
where:
bonds (distance) C4'-P energy: -21.373
bonds (distance) P-C4' energy: -21.922
flat angles C4'-P-C4' energy: -33.735
flat angles P-C4'-P energy: -23.637
tors. eta vs tors. theta energy: -33.613
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -458.939115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.939115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.203116 (E_RNA)
where:
Base-Base interactions energy: -318.216
where: short stacking energy: -122.693
Base-Backbone interact. energy: -1.778
local terms energy: -139.209393
where:
bonds (distance) C4'-P energy: -21.096
bonds (distance) P-C4' energy: -35.641
flat angles C4'-P-C4' energy: -30.248
flat angles P-C4'-P energy: -20.727
tors. eta vs tors. theta energy: -31.498
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: 8
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -455.370100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.370100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.064873 (E_RNA)
where:
Base-Base interactions energy: -319.288
where: short stacking energy: -122.056
Base-Backbone interact. energy: -0.793
local terms energy: -135.983559
where:
bonds (distance) C4'-P energy: -30.409
bonds (distance) P-C4' energy: -31.220
flat angles C4'-P-C4' energy: -24.014
flat angles P-C4'-P energy: -15.315
tors. eta vs tors. theta energy: -35.025
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -427.213602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.213602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.361418 (E_RNA)
where:
Base-Base interactions energy: -291.134
where: short stacking energy: -117.747
Base-Backbone interact. energy: 0.734
local terms energy: -137.961398
where:
bonds (distance) C4'-P energy: -27.260
bonds (distance) P-C4' energy: -30.182
flat angles C4'-P-C4' energy: -35.370
flat angles P-C4'-P energy: -14.167
tors. eta vs tors. theta energy: -30.982
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: 1, replica: 10
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -555.713277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.713277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.281094 (E_RNA)
where:
Base-Base interactions energy: -378.793
where: short stacking energy: -147.081
Base-Backbone interact. energy: -0.227
local terms energy: -177.260968
where:
bonds (distance) C4'-P energy: -35.162
bonds (distance) P-C4' energy: -30.669
flat angles C4'-P-C4' energy: -37.534
flat angles P-C4'-P energy: -23.876
tors. eta vs tors. theta energy: -50.021
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -524.198542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.198542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.707656 (E_RNA)
where:
Base-Base interactions energy: -359.787
where: short stacking energy: -138.724
Base-Backbone interact. energy: -0.975
local terms energy: -163.946356
where:
bonds (distance) C4'-P energy: -34.297
bonds (distance) P-C4' energy: -33.056
flat angles C4'-P-C4' energy: -37.313
flat angles P-C4'-P energy: -17.524
tors. eta vs tors. theta energy: -41.757
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -529.121012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.121012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.994322 (E_RNA)
where:
Base-Base interactions energy: -368.789
where: short stacking energy: -149.487
Base-Backbone interact. energy: -0.717
local terms energy: -160.487545
where:
bonds (distance) C4'-P energy: -28.961
bonds (distance) P-C4' energy: -35.898
flat angles C4'-P-C4' energy: -28.430
flat angles P-C4'-P energy: -21.740
tors. eta vs tors. theta energy: -45.459
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: 4, replica: 7
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -514.814633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.814633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.040925 (E_RNA)
where:
Base-Base interactions energy: -349.500
where: short stacking energy: -138.878
Base-Backbone interact. energy: 0.357
local terms energy: -166.897156
where:
bonds (distance) C4'-P energy: -31.262
bonds (distance) P-C4' energy: -31.358
flat angles C4'-P-C4' energy: -37.027
flat angles P-C4'-P energy: -25.397
tors. eta vs tors. theta energy: -41.854
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -495.866014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.866014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.368917 (E_RNA)
where:
Base-Base interactions energy: -336.538
where: short stacking energy: -156.910
Base-Backbone interact. energy: -0.104
local terms energy: -159.727077
where:
bonds (distance) C4'-P energy: -29.527
bonds (distance) P-C4' energy: -28.636
flat angles C4'-P-C4' energy: -37.810
flat angles P-C4'-P energy: -20.196
tors. eta vs tors. theta energy: -43.557
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: 1
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -486.658407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.658407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.283693 (E_RNA)
where:
Base-Base interactions energy: -339.281
where: short stacking energy: -138.412
Base-Backbone interact. energy: -0.068
local terms energy: -147.934753
where:
bonds (distance) C4'-P energy: -27.459
bonds (distance) P-C4' energy: -27.088
flat angles C4'-P-C4' energy: -32.661
flat angles P-C4'-P energy: -23.587
tors. eta vs tors. theta energy: -37.140
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -484.724046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.724046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.397679 (E_RNA)
where:
Base-Base interactions energy: -344.297
where: short stacking energy: -137.708
Base-Backbone interact. energy: -0.240
local terms energy: -140.860892
where:
bonds (distance) C4'-P energy: -23.137
bonds (distance) P-C4' energy: -27.109
flat angles C4'-P-C4' energy: -32.248
flat angles P-C4'-P energy: -17.438
tors. eta vs tors. theta energy: -40.928
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -453.636062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.636062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.669387 (E_RNA)
where:
Base-Base interactions energy: -310.753
where: short stacking energy: -125.788
Base-Backbone interact. energy: -0.582
local terms energy: -143.333598
where:
bonds (distance) C4'-P energy: -30.303
bonds (distance) P-C4' energy: -27.730
flat angles C4'-P-C4' energy: -31.592
flat angles P-C4'-P energy: -16.667
tors. eta vs tors. theta energy: -37.041
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -452.993070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.993070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.702605 (E_RNA)
where:
Base-Base interactions energy: -308.832
where: short stacking energy: -129.158
Base-Backbone interact. energy: -0.413
local terms energy: -144.458375
where:
bonds (distance) C4'-P energy: -33.198
bonds (distance) P-C4' energy: -24.516
flat angles C4'-P-C4' energy: -31.991
flat angles P-C4'-P energy: -16.134
tors. eta vs tors. theta energy: -38.620
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -454.951173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.951173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.660360 (E_RNA)
where:
Base-Base interactions energy: -298.144
where: short stacking energy: -125.949
Base-Backbone interact. energy: -0.227
local terms energy: -157.288995
where:
bonds (distance) C4'-P energy: -34.032
bonds (distance) P-C4' energy: -29.905
flat angles C4'-P-C4' energy: -33.833
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -37.570
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: 1, replica: 10
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -548.667867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.667867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.642786 (E_RNA)
where:
Base-Base interactions energy: -382.698
where: short stacking energy: -158.792
Base-Backbone interact. energy: -0.484
local terms energy: -166.460312
where:
bonds (distance) C4'-P energy: -29.494
bonds (distance) P-C4' energy: -34.845
flat angles C4'-P-C4' energy: -36.523
flat angles P-C4'-P energy: -25.430
tors. eta vs tors. theta energy: -40.168
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: 2, replica: 5
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -539.667139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.667139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.955221 (E_RNA)
where:
Base-Base interactions energy: -365.501
where: short stacking energy: -153.772
Base-Backbone interact. energy: 0.504
local terms energy: -174.958286
where:
bonds (distance) C4'-P energy: -28.466
bonds (distance) P-C4' energy: -37.973
flat angles C4'-P-C4' energy: -34.590
flat angles P-C4'-P energy: -27.024
tors. eta vs tors. theta energy: -46.905
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: 4
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -529.286329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.286329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.010722 (E_RNA)
where:
Base-Base interactions energy: -364.967
where: short stacking energy: -158.868
Base-Backbone interact. energy: -0.094
local terms energy: -164.950357
where:
bonds (distance) C4'-P energy: -30.402
bonds (distance) P-C4' energy: -32.971
flat angles C4'-P-C4' energy: -34.698
flat angles P-C4'-P energy: -15.417
tors. eta vs tors. theta energy: -51.463
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: 7
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -504.556945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.556945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.186965 (E_RNA)
where:
Base-Base interactions energy: -335.528
where: short stacking energy: -141.749
Base-Backbone interact. energy: -1.595
local terms energy: -168.063914
where:
bonds (distance) C4'-P energy: -29.165
bonds (distance) P-C4' energy: -32.717
flat angles C4'-P-C4' energy: -36.412
flat angles P-C4'-P energy: -27.089
tors. eta vs tors. theta energy: -42.681
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -501.720088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.720088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.061819 (E_RNA)
where:
Base-Base interactions energy: -348.672
where: short stacking energy: -145.418
Base-Backbone interact. energy: 0.418
local terms energy: -153.807928
where:
bonds (distance) C4'-P energy: -32.314
bonds (distance) P-C4' energy: -34.470
flat angles C4'-P-C4' energy: -25.498
flat angles P-C4'-P energy: -18.461
tors. eta vs tors. theta energy: -43.065
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -494.120694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.120694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.936217 (E_RNA)
where:
Base-Base interactions energy: -333.707
where: short stacking energy: -139.836
Base-Backbone interact. energy: -0.898
local terms energy: -160.331561
where:
bonds (distance) C4'-P energy: -32.364
bonds (distance) P-C4' energy: -18.303
flat angles C4'-P-C4' energy: -37.740
flat angles P-C4'-P energy: -23.104
tors. eta vs tors. theta energy: -48.821
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -504.326626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.326626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.280772 (E_RNA)
where:
Base-Base interactions energy: -346.438
where: short stacking energy: -146.115
Base-Backbone interact. energy: -0.545
local terms energy: -158.296901
where:
bonds (distance) C4'-P energy: -38.690
bonds (distance) P-C4' energy: -25.754
flat angles C4'-P-C4' energy: -34.559
flat angles P-C4'-P energy: -19.117
tors. eta vs tors. theta energy: -40.176
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: 6
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -461.680853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.680853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.449368 (E_RNA)
where:
Base-Base interactions energy: -312.600
where: short stacking energy: -132.972
Base-Backbone interact. energy: -0.336
local terms energy: -149.513107
where:
bonds (distance) C4'-P energy: -31.821
bonds (distance) P-C4' energy: -24.772
flat angles C4'-P-C4' energy: -35.410
flat angles P-C4'-P energy: -23.455
tors. eta vs tors. theta energy: -34.056
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -447.288349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.288349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.827397 (E_RNA)
where:
Base-Base interactions energy: -305.208
where: short stacking energy: -115.506
Base-Backbone interact. energy: -0.132
local terms energy: -142.488024
where:
bonds (distance) C4'-P energy: -31.697
bonds (distance) P-C4' energy: -31.211
flat angles C4'-P-C4' energy: -29.845
flat angles P-C4'-P energy: -16.262
tors. eta vs tors. theta energy: -33.474
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -442.018448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.018448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.861368 (E_RNA)
where:
Base-Base interactions energy: -320.269
where: short stacking energy: -119.446
Base-Backbone interact. energy: -0.069
local terms energy: -122.522986
where:
bonds (distance) C4'-P energy: -18.342
bonds (distance) P-C4' energy: -18.901
flat angles C4'-P-C4' energy: -33.335
flat angles P-C4'-P energy: -14.288
tors. eta vs tors. theta energy: -37.656
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: 10
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -562.172481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.172481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.351050 (E_RNA)
where:
Base-Base interactions energy: -393.020
where: short stacking energy: -158.631
Base-Backbone interact. energy: -0.510
local terms energy: -168.821082
where:
bonds (distance) C4'-P energy: -33.808
bonds (distance) P-C4' energy: -36.786
flat angles C4'-P-C4' energy: -32.456
flat angles P-C4'-P energy: -26.785
tors. eta vs tors. theta energy: -38.987
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: 5
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -543.702567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.702567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.909218 (E_RNA)
where:
Base-Base interactions energy: -373.352
where: short stacking energy: -159.901
Base-Backbone interact. energy: -0.207
local terms energy: -170.350906
where:
bonds (distance) C4'-P energy: -30.252
bonds (distance) P-C4' energy: -31.393
flat angles C4'-P-C4' energy: -35.558
flat angles P-C4'-P energy: -28.680
tors. eta vs tors. theta energy: -44.468
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: 4
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -514.721778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.721778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.532810 (E_RNA)
where:
Base-Base interactions energy: -351.929
where: short stacking energy: -147.021
Base-Backbone interact. energy: -0.488
local terms energy: -163.116358
where:
bonds (distance) C4'-P energy: -31.455
bonds (distance) P-C4' energy: -28.070
flat angles C4'-P-C4' energy: -30.112
flat angles P-C4'-P energy: -25.365
tors. eta vs tors. theta energy: -48.114
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: 4, replica: 7
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -512.163598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.163598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.679086 (E_RNA)
where:
Base-Base interactions energy: -345.519
where: short stacking energy: -147.400
Base-Backbone interact. energy: 0.240
local terms energy: -167.399946
where:
bonds (distance) C4'-P energy: -29.723
bonds (distance) P-C4' energy: -36.349
flat angles C4'-P-C4' energy: -34.861
flat angles P-C4'-P energy: -27.846
tors. eta vs tors. theta energy: -38.622
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: 1
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -493.002495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.002495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.743337 (E_RNA)
where:
Base-Base interactions energy: -338.732
where: short stacking energy: -139.528
Base-Backbone interact. energy: -0.139
local terms energy: -154.872228
where:
bonds (distance) C4'-P energy: -32.969
bonds (distance) P-C4' energy: -32.521
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -19.315
tors. eta vs tors. theta energy: -37.070
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -497.838707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.838707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.601490 (E_RNA)
where:
Base-Base interactions energy: -338.106
where: short stacking energy: -146.635
Base-Backbone interact. energy: -0.039
local terms energy: -160.457063
where:
bonds (distance) C4'-P energy: -27.294
bonds (distance) P-C4' energy: -30.984
flat angles C4'-P-C4' energy: -39.067
flat angles P-C4'-P energy: -18.594
tors. eta vs tors. theta energy: -44.518
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -468.320868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.320868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.878423 (E_RNA)
where:
Base-Base interactions energy: -333.057
where: short stacking energy: -140.842
Base-Backbone interact. energy: -1.030
local terms energy: -134.791821
where:
bonds (distance) C4'-P energy: -31.876
bonds (distance) P-C4' energy: -16.645
flat angles C4'-P-C4' energy: -27.804
flat angles P-C4'-P energy: -18.338
tors. eta vs tors. theta energy: -40.129
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -467.632398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.632398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.218318 (E_RNA)
where:
Base-Base interactions energy: -330.403
where: short stacking energy: -132.352
Base-Backbone interact. energy: -0.197
local terms energy: -137.618022
where:
bonds (distance) C4'-P energy: -25.751
bonds (distance) P-C4' energy: -27.186
flat angles C4'-P-C4' energy: -32.889
flat angles P-C4'-P energy: -18.539
tors. eta vs tors. theta energy: -33.253
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: 440
Temperature: 1.300000
Total energy: -426.766375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.766375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.477249 (E_RNA)
where:
Base-Base interactions energy: -293.121
where: short stacking energy: -127.409
Base-Backbone interact. energy: -0.423
local terms energy: -133.933183
where:
bonds (distance) C4'-P energy: -20.936
bonds (distance) P-C4' energy: -21.536
flat angles C4'-P-C4' energy: -37.334
flat angles P-C4'-P energy: -16.989
tors. eta vs tors. theta energy: -37.138
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -442.515378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.515378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.141821 (E_RNA)
where:
Base-Base interactions energy: -311.102
where: short stacking energy: -112.092
Base-Backbone interact. energy: 1.303
local terms energy: -133.343091
where:
bonds (distance) C4'-P energy: -36.997
bonds (distance) P-C4' energy: -26.619
flat angles C4'-P-C4' energy: -23.786
flat angles P-C4'-P energy: -17.027
tors. eta vs tors. theta energy: -28.915
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -561.263920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.263920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.737603 (E_RNA)
where:
Base-Base interactions energy: -385.921
where: short stacking energy: -153.237
Base-Backbone interact. energy: 0.716
local terms energy: -176.533393
where:
bonds (distance) C4'-P energy: -36.081
bonds (distance) P-C4' energy: -35.361
flat angles C4'-P-C4' energy: -34.278
flat angles P-C4'-P energy: -29.643
tors. eta vs tors. theta energy: -41.170
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: 2, replica: 4
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -534.494892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.494892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.093378 (E_RNA)
where:
Base-Base interactions energy: -356.705
where: short stacking energy: -157.771
Base-Backbone interact. energy: -0.433
local terms energy: -177.955213
where:
bonds (distance) C4'-P energy: -33.051
bonds (distance) P-C4' energy: -30.844
flat angles C4'-P-C4' energy: -40.447
flat angles P-C4'-P energy: -25.167
tors. eta vs tors. theta energy: -48.446
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: 5
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -537.754903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.754903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.349781 (E_RNA)
where:
Base-Base interactions energy: -375.013
where: short stacking energy: -158.977
Base-Backbone interact. energy: -0.231
local terms energy: -163.105655
where:
bonds (distance) C4'-P energy: -30.329
bonds (distance) P-C4' energy: -28.917
flat angles C4'-P-C4' energy: -38.633
flat angles P-C4'-P energy: -21.828
tors. eta vs tors. theta energy: -43.399
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -518.035395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.035395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.345290 (E_RNA)
where:
Base-Base interactions energy: -349.436
where: short stacking energy: -139.482
Base-Backbone interact. energy: -0.300
local terms energy: -168.608572
where:
bonds (distance) C4'-P energy: -31.125
bonds (distance) P-C4' energy: -34.868
flat angles C4'-P-C4' energy: -35.001
flat angles P-C4'-P energy: -25.328
tors. eta vs tors. theta energy: -42.287
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -503.077051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.077051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.343871 (E_RNA)
where:
Base-Base interactions energy: -345.951
where: short stacking energy: -139.847
Base-Backbone interact. energy: 0.753
local terms energy: -159.146049
where:
bonds (distance) C4'-P energy: -31.957
bonds (distance) P-C4' energy: -35.894
flat angles C4'-P-C4' energy: -31.534
flat angles P-C4'-P energy: -18.675
tors. eta vs tors. theta energy: -41.085
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -482.056601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.056601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.930803 (E_RNA)
where:
Base-Base interactions energy: -327.982
where: short stacking energy: -132.922
Base-Backbone interact. energy: -0.310
local terms energy: -154.638765
where:
bonds (distance) C4'-P energy: -30.766
bonds (distance) P-C4' energy: -33.108
flat angles C4'-P-C4' energy: -29.828
flat angles P-C4'-P energy: -21.488
tors. eta vs tors. theta energy: -39.449
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: 7, replica: 9
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -498.611466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.611466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.537726 (E_RNA)
where:
Base-Base interactions energy: -344.343
where: short stacking energy: -146.873
Base-Backbone interact. energy: -0.349
local terms energy: -154.845572
where:
bonds (distance) C4'-P energy: -28.519
bonds (distance) P-C4' energy: -30.279
flat angles C4'-P-C4' energy: -30.191
flat angles P-C4'-P energy: -23.163
tors. eta vs tors. theta energy: -42.693
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: 8, replica: 3
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -468.073064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.073064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.550714 (E_RNA)
where:
Base-Base interactions energy: -335.657
where: short stacking energy: -139.740
Base-Backbone interact. energy: -0.175
local terms energy: -132.717901
where:
bonds (distance) C4'-P energy: -23.952
bonds (distance) P-C4' energy: -23.892
flat angles C4'-P-C4' energy: -26.569
flat angles P-C4'-P energy: -15.451
tors. eta vs tors. theta energy: -42.854
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -422.934096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.934096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.161254 (E_RNA)
where:
Base-Base interactions energy: -301.877
where: short stacking energy: -108.399
Base-Backbone interact. energy: 0.411
local terms energy: -122.694873
where:
bonds (distance) C4'-P energy: -29.733
bonds (distance) P-C4' energy: -27.301
flat angles C4'-P-C4' energy: -23.352
flat angles P-C4'-P energy: -19.675
tors. eta vs tors. theta energy: -22.633
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: 8
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -422.701287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.701287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.205726 (E_RNA)
where:
Base-Base interactions energy: -295.007
where: short stacking energy: -120.500
Base-Backbone interact. energy: -0.472
local terms energy: -127.726154
where:
bonds (distance) C4'-P energy: -21.654
bonds (distance) P-C4' energy: -27.023
flat angles C4'-P-C4' energy: -26.715
flat angles P-C4'-P energy: -17.274
tors. eta vs tors. theta energy: -35.061
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: 10
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -559.031442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.031442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.365071 (E_RNA)
where:
Base-Base interactions energy: -395.746
where: short stacking energy: -156.686
Base-Backbone interact. energy: -0.485
local terms energy: -163.134505
where:
bonds (distance) C4'-P energy: -29.472
bonds (distance) P-C4' energy: -27.901
flat angles C4'-P-C4' energy: -36.496
flat angles P-C4'-P energy: -21.997
tors. eta vs tors. theta energy: -47.269
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -530.793320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.793320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.102999 (E_RNA)
where:
Base-Base interactions energy: -357.314
where: short stacking energy: -144.430
Base-Backbone interact. energy: -0.148
local terms energy: -173.640972
where:
bonds (distance) C4'-P energy: -33.081
bonds (distance) P-C4' energy: -32.442
flat angles C4'-P-C4' energy: -38.032
flat angles P-C4'-P energy: -24.028
tors. eta vs tors. theta energy: -46.058
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -533.962748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.962748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.301703 (E_RNA)
where:
Base-Base interactions energy: -366.712
where: short stacking energy: -133.723
Base-Backbone interact. energy: -0.650
local terms energy: -166.939746
where:
bonds (distance) C4'-P energy: -34.696
bonds (distance) P-C4' energy: -32.292
flat angles C4'-P-C4' energy: -32.784
flat angles P-C4'-P energy: -23.182
tors. eta vs tors. theta energy: -43.986
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: 7
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -518.797550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.797550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.270564 (E_RNA)
where:
Base-Base interactions energy: -346.405
where: short stacking energy: -151.633
Base-Backbone interact. energy: 0.251
local terms energy: -173.117235
where:
bonds (distance) C4'-P energy: -30.770
bonds (distance) P-C4' energy: -32.798
flat angles C4'-P-C4' energy: -39.492
flat angles P-C4'-P energy: -25.179
tors. eta vs tors. theta energy: -44.878
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -495.988270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.988270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.321797 (E_RNA)
where:
Base-Base interactions energy: -350.522
where: short stacking energy: -145.684
Base-Backbone interact. energy: 1.190
local terms energy: -147.989128
where:
bonds (distance) C4'-P energy: -32.344
bonds (distance) P-C4' energy: -21.077
flat angles C4'-P-C4' energy: -28.643
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -43.049
Dist. restrs. and SS energy: 1.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -481.387520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.387520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.074996 (E_RNA)
where:
Base-Base interactions energy: -334.147
where: short stacking energy: -137.724
Base-Backbone interact. energy: 0.312
local terms energy: -148.240021
where:
bonds (distance) C4'-P energy: -30.062
bonds (distance) P-C4' energy: -22.632
flat angles C4'-P-C4' energy: -30.991
flat angles P-C4'-P energy: -20.338
tors. eta vs tors. theta energy: -44.218
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: 9
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -475.139897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.139897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.034621 (E_RNA)
where:
Base-Base interactions energy: -316.146
where: short stacking energy: -122.376
Base-Backbone interact. energy: -0.383
local terms energy: -159.505257
where:
bonds (distance) C4'-P energy: -32.446
bonds (distance) P-C4' energy: -36.280
flat angles C4'-P-C4' energy: -27.595
flat angles P-C4'-P energy: -24.403
tors. eta vs tors. theta energy: -38.780
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: 8, replica: 3
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -465.810258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.810258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.250133 (E_RNA)
where:
Base-Base interactions energy: -313.776
where: short stacking energy: -134.262
Base-Backbone interact. energy: -1.115
local terms energy: -151.358673
where:
bonds (distance) C4'-P energy: -28.637
bonds (distance) P-C4' energy: -28.683
flat angles C4'-P-C4' energy: -31.806
flat angles P-C4'-P energy: -21.063
tors. eta vs tors. theta energy: -41.169
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -436.501234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.501234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.638741 (E_RNA)
where:
Base-Base interactions energy: -302.992
where: short stacking energy: -121.347
Base-Backbone interact. energy: -0.457
local terms energy: -134.189856
where:
bonds (distance) C4'-P energy: -26.480
bonds (distance) P-C4' energy: -28.716
flat angles C4'-P-C4' energy: -28.857
flat angles P-C4'-P energy: -16.808
tors. eta vs tors. theta energy: -33.329
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: 2
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -432.874267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.874267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.543610 (E_RNA)
where:
Base-Base interactions energy: -293.166
where: short stacking energy: -107.193
Base-Backbone interact. energy: -0.665
local terms energy: -139.713426
where:
bonds (distance) C4'-P energy: -31.954
bonds (distance) P-C4' energy: -28.221
flat angles C4'-P-C4' energy: -28.303
flat angles P-C4'-P energy: -24.908
tors. eta vs tors. theta energy: -26.327
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: 10
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -553.199969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.199969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.406245 (E_RNA)
where:
Base-Base interactions energy: -383.053
where: short stacking energy: -160.546
Base-Backbone interact. energy: -0.373
local terms energy: -169.979873
where:
bonds (distance) C4'-P energy: -30.969
bonds (distance) P-C4' energy: -32.905
flat angles C4'-P-C4' energy: -33.031
flat angles P-C4'-P energy: -25.581
tors. eta vs tors. theta energy: -47.494
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -535.681162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.681162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.303342 (E_RNA)
where:
Base-Base interactions energy: -373.581
where: short stacking energy: -131.419
Base-Backbone interact. energy: 0.805
local terms energy: -163.527679
where:
bonds (distance) C4'-P energy: -30.150
bonds (distance) P-C4' energy: -29.850
flat angles C4'-P-C4' energy: -37.808
flat angles P-C4'-P energy: -25.807
tors. eta vs tors. theta energy: -39.913
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: 443
Temperature: 1.000000
Total energy: -533.764259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.764259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.228898 (E_RNA)
where:
Base-Base interactions energy: -364.675
where: short stacking energy: -161.661
Base-Backbone interact. energy: -0.247
local terms energy: -169.307066
where:
bonds (distance) C4'-P energy: -28.893
bonds (distance) P-C4' energy: -25.898
flat angles C4'-P-C4' energy: -36.746
flat angles P-C4'-P energy: -27.041
tors. eta vs tors. theta energy: -50.729
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -515.771732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.771732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.081429 (E_RNA)
where:
Base-Base interactions energy: -352.358
where: short stacking energy: -143.217
Base-Backbone interact. energy: -0.491
local terms energy: -163.233176
where:
bonds (distance) C4'-P energy: -32.085
bonds (distance) P-C4' energy: -33.016
flat angles C4'-P-C4' energy: -33.832
flat angles P-C4'-P energy: -25.152
tors. eta vs tors. theta energy: -39.148
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -500.845809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.845809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.248206 (E_RNA)
where:
Base-Base interactions energy: -348.131
where: short stacking energy: -160.760
Base-Backbone interact. energy: 1.281
local terms energy: -154.397955
where:
bonds (distance) C4'-P energy: -22.891
bonds (distance) P-C4' energy: -30.748
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -22.614
tors. eta vs tors. theta energy: -47.652
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: 9
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -493.325298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.325298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.739391 (E_RNA)
where:
Base-Base interactions energy: -341.433
where: short stacking energy: -149.266
Base-Backbone interact. energy: 0.522
local terms energy: -152.828564
where:
bonds (distance) C4'-P energy: -30.368
bonds (distance) P-C4' energy: -27.526
flat angles C4'-P-C4' energy: -30.411
flat angles P-C4'-P energy: -24.182
tors. eta vs tors. theta energy: -40.342
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: 1
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -473.457380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.457380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.332175 (E_RNA)
where:
Base-Base interactions energy: -323.127
where: short stacking energy: -134.182
Base-Backbone interact. energy: -0.378
local terms energy: -150.827536
where:
bonds (distance) C4'-P energy: -29.826
bonds (distance) P-C4' energy: -30.896
flat angles C4'-P-C4' energy: -25.072
flat angles P-C4'-P energy: -25.469
tors. eta vs tors. theta energy: -39.564
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -450.675717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.675717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.637995 (E_RNA)
where:
Base-Base interactions energy: -306.356
where: short stacking energy: -118.022
Base-Backbone interact. energy: -0.225
local terms energy: -145.057122
where:
bonds (distance) C4'-P energy: -26.644
bonds (distance) P-C4' energy: -33.327
flat angles C4'-P-C4' energy: -37.277
flat angles P-C4'-P energy: -16.273
tors. eta vs tors. theta energy: -31.537
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -453.659347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.659347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.160934 (E_RNA)
where:
Base-Base interactions energy: -324.731
where: short stacking energy: -125.093
Base-Backbone interact. energy: -0.429
local terms energy: -129.001207
where:
bonds (distance) C4'-P energy: -22.970
bonds (distance) P-C4' energy: -28.934
flat angles C4'-P-C4' energy: -20.479
flat angles P-C4'-P energy: -17.475
tors. eta vs tors. theta energy: -39.142
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: 10, replica: 2
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -421.407457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.407457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.022921 (E_RNA)
where:
Base-Base interactions energy: -300.658
where: short stacking energy: -115.733
Base-Backbone interact. energy: -0.582
local terms energy: -120.783456
where:
bonds (distance) C4'-P energy: -25.299
bonds (distance) P-C4' energy: -20.181
flat angles C4'-P-C4' energy: -26.369
flat angles P-C4'-P energy: -23.612
tors. eta vs tors. theta energy: -25.322
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: 1, replica: 5
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -551.545018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.545018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.007967 (E_RNA)
where:
Base-Base interactions energy: -383.999
where: short stacking energy: -159.995
Base-Backbone interact. energy: -0.524
local terms energy: -167.484949
where:
bonds (distance) C4'-P energy: -30.342
bonds (distance) P-C4' energy: -35.584
flat angles C4'-P-C4' energy: -34.730
flat angles P-C4'-P energy: -21.980
tors. eta vs tors. theta energy: -44.849
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: 444
Temperature: 0.950000
Total energy: -546.196554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.196554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.300266 (E_RNA)
where:
Base-Base interactions energy: -368.617
where: short stacking energy: -153.716
Base-Backbone interact. energy: 0.336
local terms energy: -178.019225
where:
bonds (distance) C4'-P energy: -34.559
bonds (distance) P-C4' energy: -37.744
flat angles C4'-P-C4' energy: -36.664
flat angles P-C4'-P energy: -23.703
tors. eta vs tors. theta energy: -45.349
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: 4
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -539.699486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.699486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.266581 (E_RNA)
where:
Base-Base interactions energy: -372.748
where: short stacking energy: -154.319
Base-Backbone interact. energy: -0.442
local terms energy: -169.076925
where:
bonds (distance) C4'-P energy: -36.053
bonds (distance) P-C4' energy: -33.514
flat angles C4'-P-C4' energy: -37.398
flat angles P-C4'-P energy: -16.584
tors. eta vs tors. theta energy: -45.528
Dist. restrs. and SS energy: 2.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -502.899428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.899428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.429133 (E_RNA)
where:
Base-Base interactions energy: -353.904
where: short stacking energy: -138.134
Base-Backbone interact. energy: -0.153
local terms energy: -149.372677
where:
bonds (distance) C4'-P energy: -29.160
bonds (distance) P-C4' energy: -31.647
flat angles C4'-P-C4' energy: -35.390
flat angles P-C4'-P energy: -12.326
tors. eta vs tors. theta energy: -40.851
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: 9
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -496.428328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.428328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.852586 (E_RNA)
where:
Base-Base interactions energy: -338.830
where: short stacking energy: -140.282
Base-Backbone interact. energy: -0.135
local terms energy: -157.886993
where:
bonds (distance) C4'-P energy: -22.574
bonds (distance) P-C4' energy: -33.895
flat angles C4'-P-C4' energy: -40.102
flat angles P-C4'-P energy: -20.037
tors. eta vs tors. theta energy: -41.279
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: 6, replica: 7
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -491.575798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.575798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.112117 (E_RNA)
where:
Base-Base interactions energy: -337.322
where: short stacking energy: -137.342
Base-Backbone interact. energy: -0.622
local terms energy: -154.168327
where:
bonds (distance) C4'-P energy: -30.783
bonds (distance) P-C4' energy: -30.540
flat angles C4'-P-C4' energy: -34.917
flat angles P-C4'-P energy: -22.310
tors. eta vs tors. theta energy: -35.618
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: 8
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -473.149166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.149166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.126828 (E_RNA)
where:
Base-Base interactions energy: -337.113
where: short stacking energy: -144.054
Base-Backbone interact. energy: 1.221
local terms energy: -138.234897
where:
bonds (distance) C4'-P energy: -25.270
bonds (distance) P-C4' energy: -25.311
flat angles C4'-P-C4' energy: -30.779
flat angles P-C4'-P energy: -22.371
tors. eta vs tors. theta energy: -34.504
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -461.188927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.188927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.065512 (E_RNA)
where:
Base-Base interactions energy: -326.484
where: short stacking energy: -143.662
Base-Backbone interact. energy: -0.191
local terms energy: -135.390708
where:
bonds (distance) C4'-P energy: -19.105
bonds (distance) P-C4' energy: -28.064
flat angles C4'-P-C4' energy: -26.447
flat angles P-C4'-P energy: -22.409
tors. eta vs tors. theta energy: -39.366
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: 9, replica: 3
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -447.762962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.762962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.191865 (E_RNA)
where:
Base-Base interactions energy: -323.836
where: short stacking energy: -123.938
Base-Backbone interact. energy: -0.582
local terms energy: -126.773964
where:
bonds (distance) C4'-P energy: -28.095
bonds (distance) P-C4' energy: -30.843
flat angles C4'-P-C4' energy: -28.271
flat angles P-C4'-P energy: -13.228
tors. eta vs tors. theta energy: -26.338
Dist. restrs. and SS energy: 3.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -440.282466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.282466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.752954 (E_RNA)
where:
Base-Base interactions energy: -319.321
where: short stacking energy: -125.458
Base-Backbone interact. energy: -0.271
local terms energy: -121.161214
where:
bonds (distance) C4'-P energy: -22.106
bonds (distance) P-C4' energy: -28.401
flat angles C4'-P-C4' energy: -23.370
flat angles P-C4'-P energy: -12.911
tors. eta vs tors. theta energy: -34.373
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -564.597221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.597221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.329217 (E_RNA)
where:
Base-Base interactions energy: -388.769
where: short stacking energy: -164.032
Base-Backbone interact. energy: -1.045
local terms energy: -175.515728
where:
bonds (distance) C4'-P energy: -34.238
bonds (distance) P-C4' energy: -34.348
flat angles C4'-P-C4' energy: -34.895
flat angles P-C4'-P energy: -26.356
tors. eta vs tors. theta energy: -45.678
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: 445
Temperature: 0.950000
Total energy: -529.788635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.788635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.458924 (E_RNA)
where:
Base-Base interactions energy: -365.197
where: short stacking energy: -148.710
Base-Backbone interact. energy: -0.804
local terms energy: -164.457875
where:
bonds (distance) C4'-P energy: -33.784
bonds (distance) P-C4' energy: -34.705
flat angles C4'-P-C4' energy: -36.091
flat angles P-C4'-P energy: -17.468
tors. eta vs tors. theta energy: -42.410
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: 3, replica: 4
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -515.858479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.858479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.337565 (E_RNA)
where:
Base-Base interactions energy: -346.635
where: short stacking energy: -145.400
Base-Backbone interact. energy: -0.166
local terms energy: -169.537074
where:
bonds (distance) C4'-P energy: -36.450
bonds (distance) P-C4' energy: -35.400
flat angles C4'-P-C4' energy: -34.598
flat angles P-C4'-P energy: -22.139
tors. eta vs tors. theta energy: -40.949
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -524.060241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.060241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.294885 (E_RNA)
where:
Base-Base interactions energy: -364.885
where: short stacking energy: -144.885
Base-Backbone interact. energy: -0.834
local terms energy: -158.576266
where:
bonds (distance) C4'-P energy: -34.709
bonds (distance) P-C4' energy: -29.759
flat angles C4'-P-C4' energy: -29.625
flat angles P-C4'-P energy: -21.840
tors. eta vs tors. theta energy: -42.643
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: 5, replica: 9
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -485.625238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.625238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.178627 (E_RNA)
where:
Base-Base interactions energy: -343.986
where: short stacking energy: -136.058
Base-Backbone interact. energy: 1.760
local terms energy: -143.952115
where:
bonds (distance) C4'-P energy: -22.362
bonds (distance) P-C4' energy: -33.291
flat angles C4'-P-C4' energy: -30.741
flat angles P-C4'-P energy: -19.097
tors. eta vs tors. theta energy: -38.462
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -485.145383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.145383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.837288 (E_RNA)
where:
Base-Base interactions energy: -337.801
where: short stacking energy: -127.450
Base-Backbone interact. energy: -2.074
local terms energy: -145.962911
where:
bonds (distance) C4'-P energy: -25.554
bonds (distance) P-C4' energy: -31.447
flat angles C4'-P-C4' energy: -35.021
flat angles P-C4'-P energy: -18.867
tors. eta vs tors. theta energy: -35.075
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -486.345605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.345605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.799034 (E_RNA)
where:
Base-Base interactions energy: -344.748
where: short stacking energy: -143.984
Base-Backbone interact. energy: 1.325
local terms energy: -143.375719
where:
bonds (distance) C4'-P energy: -22.328
bonds (distance) P-C4' energy: -31.737
flat angles C4'-P-C4' energy: -29.764
flat angles P-C4'-P energy: -17.827
tors. eta vs tors. theta energy: -41.719
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: 3
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -453.777561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.777561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.299453 (E_RNA)
where:
Base-Base interactions energy: -304.290
where: short stacking energy: -122.821
Base-Backbone interact. energy: -0.248
local terms energy: -149.761603
where:
bonds (distance) C4'-P energy: -30.633
bonds (distance) P-C4' energy: -30.221
flat angles C4'-P-C4' energy: -36.166
flat angles P-C4'-P energy: -19.468
tors. eta vs tors. theta energy: -33.274
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -463.043442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.043442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.650878 (E_RNA)
where:
Base-Base interactions energy: -331.292
where: short stacking energy: -125.154
Base-Backbone interact. energy: 1.893
local terms energy: -134.252182
where:
bonds (distance) C4'-P energy: -24.601
bonds (distance) P-C4' energy: -31.513
flat angles C4'-P-C4' energy: -20.237
flat angles P-C4'-P energy: -15.592
tors. eta vs tors. theta energy: -42.308
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: 2
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -434.417525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.417525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.401115 (E_RNA)
where:
Base-Base interactions energy: -287.765
where: short stacking energy: -108.648
Base-Backbone interact. energy: -0.291
local terms energy: -147.345225
where:
bonds (distance) C4'-P energy: -27.901
bonds (distance) P-C4' energy: -30.542
flat angles C4'-P-C4' energy: -33.825
flat angles P-C4'-P energy: -22.273
tors. eta vs tors. theta energy: -32.804
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -551.296435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.296435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.590414 (E_RNA)
where:
Base-Base interactions energy: -381.964
where: short stacking energy: -149.874
Base-Backbone interact. energy: -0.792
local terms energy: -168.834287
where:
bonds (distance) C4'-P energy: -35.105
bonds (distance) P-C4' energy: -32.739
flat angles C4'-P-C4' energy: -32.348
flat angles P-C4'-P energy: -23.683
tors. eta vs tors. theta energy: -44.959
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: 10
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -551.876180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.876180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.517264 (E_RNA)
where:
Base-Base interactions energy: -377.228
where: short stacking energy: -146.518
Base-Backbone interact. energy: -0.672
local terms energy: -174.617756
where:
bonds (distance) C4'-P energy: -34.976
bonds (distance) P-C4' energy: -30.788
flat angles C4'-P-C4' energy: -40.044
flat angles P-C4'-P energy: -25.865
tors. eta vs tors. theta energy: -42.945
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: 4
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -538.235909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.235909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.869220 (E_RNA)
where:
Base-Base interactions energy: -368.561
where: short stacking energy: -142.434
Base-Backbone interact. energy: -0.292
local terms energy: -170.016243
where:
bonds (distance) C4'-P energy: -33.206
bonds (distance) P-C4' energy: -34.138
flat angles C4'-P-C4' energy: -33.448
flat angles P-C4'-P energy: -24.212
tors. eta vs tors. theta energy: -45.013
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: 6
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -506.532890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.532890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.097646 (E_RNA)
where:
Base-Base interactions energy: -353.398
where: short stacking energy: -146.690
Base-Backbone interact. energy: -0.846
local terms energy: -153.853052
where:
bonds (distance) C4'-P energy: -27.347
bonds (distance) P-C4' energy: -32.649
flat angles C4'-P-C4' energy: -28.072
flat angles P-C4'-P energy: -25.396
tors. eta vs tors. theta energy: -40.390
Dist. restrs. and SS energy: 1.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -491.591325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.591325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.072124 (E_RNA)
where:
Base-Base interactions energy: -330.465
where: short stacking energy: -135.218
Base-Backbone interact. energy: 0.184
local terms energy: -161.790819
where:
bonds (distance) C4'-P energy: -24.476
bonds (distance) P-C4' energy: -33.193
flat angles C4'-P-C4' energy: -37.532
flat angles P-C4'-P energy: -27.067
tors. eta vs tors. theta energy: -39.523
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -492.543010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.543010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.413020 (E_RNA)
where:
Base-Base interactions energy: -338.124
where: short stacking energy: -129.200
Base-Backbone interact. energy: -0.235
local terms energy: -155.054840
where:
bonds (distance) C4'-P energy: -30.519
bonds (distance) P-C4' energy: -39.390
flat angles C4'-P-C4' energy: -31.523
flat angles P-C4'-P energy: -19.589
tors. eta vs tors. theta energy: -34.034
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: 7, replica: 3
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -492.513450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.513450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.641290 (E_RNA)
where:
Base-Base interactions energy: -344.534
where: short stacking energy: -141.861
Base-Backbone interact. energy: -0.281
local terms energy: -147.826661
where:
bonds (distance) C4'-P energy: -29.838
bonds (distance) P-C4' energy: -22.060
flat angles C4'-P-C4' energy: -33.181
flat angles P-C4'-P energy: -17.212
tors. eta vs tors. theta energy: -45.536
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: 7
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -482.461690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.461690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.213069 (E_RNA)
where:
Base-Base interactions energy: -332.912
where: short stacking energy: -143.499
Base-Backbone interact. energy: -0.897
local terms energy: -149.403728
where:
bonds (distance) C4'-P energy: -21.368
bonds (distance) P-C4' energy: -34.090
flat angles C4'-P-C4' energy: -35.590
flat angles P-C4'-P energy: -18.069
tors. eta vs tors. theta energy: -40.286
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -459.152735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.152735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.776868 (E_RNA)
where:
Base-Base interactions energy: -312.590
where: short stacking energy: -121.934
Base-Backbone interact. energy: -0.174
local terms energy: -147.012850
where:
bonds (distance) C4'-P energy: -24.653
bonds (distance) P-C4' energy: -31.806
flat angles C4'-P-C4' energy: -29.350
flat angles P-C4'-P energy: -25.874
tors. eta vs tors. theta energy: -35.330
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: 1
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -448.228879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.228879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.378914 (E_RNA)
where:
Base-Base interactions energy: -317.078
where: short stacking energy: -127.078
Base-Backbone interact. energy: -0.658
local terms energy: -131.642476
where:
bonds (distance) C4'-P energy: -28.116
bonds (distance) P-C4' energy: -24.717
flat angles C4'-P-C4' energy: -29.738
flat angles P-C4'-P energy: -14.837
tors. eta vs tors. theta energy: -34.235
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -543.693191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.693191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.241751 (E_RNA)
where:
Base-Base interactions energy: -372.210
where: short stacking energy: -146.206
Base-Backbone interact. energy: -0.609
local terms energy: -171.422215
where:
bonds (distance) C4'-P energy: -33.233
bonds (distance) P-C4' energy: -36.837
flat angles C4'-P-C4' energy: -37.856
flat angles P-C4'-P energy: -22.100
tors. eta vs tors. theta energy: -41.396
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -544.232857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.232857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.154328 (E_RNA)
where:
Base-Base interactions energy: -368.038
where: short stacking energy: -154.008
Base-Backbone interact. energy: -0.768
local terms energy: -176.348375
where:
bonds (distance) C4'-P energy: -33.375
bonds (distance) P-C4' energy: -32.043
flat angles C4'-P-C4' energy: -37.691
flat angles P-C4'-P energy: -26.803
tors. eta vs tors. theta energy: -46.436
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -540.416627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.416627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.707971 (E_RNA)
where:
Base-Base interactions energy: -367.653
where: short stacking energy: -147.299
Base-Backbone interact. energy: -0.725
local terms energy: -172.329768
where:
bonds (distance) C4'-P energy: -34.362
bonds (distance) P-C4' energy: -34.339
flat angles C4'-P-C4' energy: -36.650
flat angles P-C4'-P energy: -24.669
tors. eta vs tors. theta energy: -42.310
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: 4, replica: 6
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -495.190471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.190471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.224103 (E_RNA)
where:
Base-Base interactions energy: -339.603
where: short stacking energy: -145.458
Base-Backbone interact. energy: -0.396
local terms energy: -156.225511
where:
bonds (distance) C4'-P energy: -25.645
bonds (distance) P-C4' energy: -34.036
flat angles C4'-P-C4' energy: -33.648
flat angles P-C4'-P energy: -20.264
tors. eta vs tors. theta energy: -42.633
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: 5, replica: 8
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -485.933286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.933286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.966619 (E_RNA)
where:
Base-Base interactions energy: -335.786
where: short stacking energy: -145.802
Base-Backbone interact. energy: -0.706
local terms energy: -150.474582
where:
bonds (distance) C4'-P energy: -31.590
bonds (distance) P-C4' energy: -22.831
flat angles C4'-P-C4' energy: -32.220
flat angles P-C4'-P energy: -16.358
tors. eta vs tors. theta energy: -47.476
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -486.941122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.941122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.110524 (E_RNA)
where:
Base-Base interactions energy: -332.095
where: short stacking energy: -135.472
Base-Backbone interact. energy: -0.663
local terms energy: -155.352115
where:
bonds (distance) C4'-P energy: -28.381
bonds (distance) P-C4' energy: -30.595
flat angles C4'-P-C4' energy: -35.376
flat angles P-C4'-P energy: -18.224
tors. eta vs tors. theta energy: -42.776
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -485.790503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.790503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.633445 (E_RNA)
where:
Base-Base interactions energy: -329.800
where: short stacking energy: -137.241
Base-Backbone interact. energy: -0.229
local terms energy: -156.604904
where:
bonds (distance) C4'-P energy: -29.795
bonds (distance) P-C4' energy: -31.630
flat angles C4'-P-C4' energy: -33.667
flat angles P-C4'-P energy: -18.487
tors. eta vs tors. theta energy: -43.026
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -473.720046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.720046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.339298 (E_RNA)
where:
Base-Base interactions energy: -331.923
where: short stacking energy: -118.937
Base-Backbone interact. energy: -0.419
local terms energy: -141.997618
where:
bonds (distance) C4'-P energy: -32.303
bonds (distance) P-C4' energy: -27.656
flat angles C4'-P-C4' energy: -32.449
flat angles P-C4'-P energy: -16.437
tors. eta vs tors. theta energy: -33.153
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -472.553737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.553737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.880941 (E_RNA)
where:
Base-Base interactions energy: -331.873
where: short stacking energy: -137.172
Base-Backbone interact. energy: -0.653
local terms energy: -140.354418
where:
bonds (distance) C4'-P energy: -24.636
bonds (distance) P-C4' energy: -25.339
flat angles C4'-P-C4' energy: -30.706
flat angles P-C4'-P energy: -19.228
tors. eta vs tors. theta energy: -40.445
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -429.647532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.647532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.919543 (E_RNA)
where:
Base-Base interactions energy: -310.926
where: short stacking energy: -125.613
Base-Backbone interact. energy: -0.285
local terms energy: -123.708052
where:
bonds (distance) C4'-P energy: -24.213
bonds (distance) P-C4' energy: -24.060
flat angles C4'-P-C4' energy: -19.821
flat angles P-C4'-P energy: -19.387
tors. eta vs tors. theta energy: -36.228
Dist. restrs. and SS energy: 5.272 (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: 5
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -555.919454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.919454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.392134 (E_RNA)
where:
Base-Base interactions energy: -383.729
where: short stacking energy: -151.790
Base-Backbone interact. energy: -0.979
local terms energy: -171.683867
where:
bonds (distance) C4'-P energy: -30.227
bonds (distance) P-C4' energy: -36.429
flat angles C4'-P-C4' energy: -35.967
flat angles P-C4'-P energy: -25.842
tors. eta vs tors. theta energy: -43.218
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -547.716031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.716031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.140412 (E_RNA)
where:
Base-Base interactions energy: -381.189
where: short stacking energy: -151.027
Base-Backbone interact. energy: -0.691
local terms energy: -166.259850
where:
bonds (distance) C4'-P energy: -29.221
bonds (distance) P-C4' energy: -38.174
flat angles C4'-P-C4' energy: -33.243
flat angles P-C4'-P energy: -18.271
tors. eta vs tors. theta energy: -47.352
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: 6
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -530.639885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.639885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.489108 (E_RNA)
where:
Base-Base interactions energy: -366.502
where: short stacking energy: -146.840
Base-Backbone interact. energy: -0.279
local terms energy: -164.708538
where:
bonds (distance) C4'-P energy: -30.604
bonds (distance) P-C4' energy: -32.655
flat angles C4'-P-C4' energy: -29.200
flat angles P-C4'-P energy: -23.288
tors. eta vs tors. theta energy: -48.962
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: 4, replica: 4
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -524.469813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.469813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.703462 (E_RNA)
where:
Base-Base interactions energy: -364.831
where: short stacking energy: -141.336
Base-Backbone interact. energy: -0.396
local terms energy: -159.476097
where:
bonds (distance) C4'-P energy: -32.248
bonds (distance) P-C4' energy: -31.087
flat angles C4'-P-C4' energy: -34.061
flat angles P-C4'-P energy: -20.305
tors. eta vs tors. theta energy: -41.776
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -506.506664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.506664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.507267 (E_RNA)
where:
Base-Base interactions energy: -341.156
where: short stacking energy: -143.408
Base-Backbone interact. energy: -0.362
local terms energy: -165.989279
where:
bonds (distance) C4'-P energy: -26.379
bonds (distance) P-C4' energy: -32.299
flat angles C4'-P-C4' energy: -32.891
flat angles P-C4'-P energy: -27.442
tors. eta vs tors. theta energy: -46.978
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: 6, replica: 3
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -489.419991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.419991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.742831 (E_RNA)
where:
Base-Base interactions energy: -338.594
where: short stacking energy: -142.830
Base-Backbone interact. energy: -0.158
local terms energy: -151.991349
where:
bonds (distance) C4'-P energy: -20.408
bonds (distance) P-C4' energy: -26.937
flat angles C4'-P-C4' energy: -38.071
flat angles P-C4'-P energy: -22.957
tors. eta vs tors. theta energy: -43.619
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -488.772436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.772436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.693949 (E_RNA)
where:
Base-Base interactions energy: -324.147
where: short stacking energy: -135.003
Base-Backbone interact. energy: -0.231
local terms energy: -165.316141
where:
bonds (distance) C4'-P energy: -28.034
bonds (distance) P-C4' energy: -29.401
flat angles C4'-P-C4' energy: -37.717
flat angles P-C4'-P energy: -25.073
tors. eta vs tors. theta energy: -45.090
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -478.147651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.147651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.358268 (E_RNA)
where:
Base-Base interactions energy: -322.592
where: short stacking energy: -129.029
Base-Backbone interact. energy: -0.117
local terms energy: -155.648990
where:
bonds (distance) C4'-P energy: -21.279
bonds (distance) P-C4' energy: -32.796
flat angles C4'-P-C4' energy: -33.553
flat angles P-C4'-P energy: -24.981
tors. eta vs tors. theta energy: -43.040
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: 7
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -455.902123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.902123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.565162 (E_RNA)
where:
Base-Base interactions energy: -319.216
where: short stacking energy: -130.530
Base-Backbone interact. energy: -0.523
local terms energy: -136.826733
where:
bonds (distance) C4'-P energy: -28.277
bonds (distance) P-C4' energy: -24.457
flat angles C4'-P-C4' energy: -26.269
flat angles P-C4'-P energy: -19.480
tors. eta vs tors. theta energy: -38.344
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: 1
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -434.763180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.763180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.231672 (E_RNA)
where:
Base-Base interactions energy: -312.908
where: short stacking energy: -124.816
Base-Backbone interact. energy: -0.398
local terms energy: -121.925178
where:
bonds (distance) C4'-P energy: -26.174
bonds (distance) P-C4' energy: -23.589
flat angles C4'-P-C4' energy: -26.060
flat angles P-C4'-P energy: -9.248
tors. eta vs tors. theta energy: -36.854
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: 5
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -552.475648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.475648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.088553 (E_RNA)
where:
Base-Base interactions energy: -384.815
where: short stacking energy: -154.587
Base-Backbone interact. energy: -0.168
local terms energy: -168.105622
where:
bonds (distance) C4'-P energy: -31.830
bonds (distance) P-C4' energy: -30.812
flat angles C4'-P-C4' energy: -39.969
flat angles P-C4'-P energy: -25.694
tors. eta vs tors. theta energy: -39.800
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -547.875753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.875753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.579058 (E_RNA)
where:
Base-Base interactions energy: -375.493
where: short stacking energy: -158.415
Base-Backbone interact. energy: 0.008
local terms energy: -173.094800
where:
bonds (distance) C4'-P energy: -32.117
bonds (distance) P-C4' energy: -29.536
flat angles C4'-P-C4' energy: -36.485
flat angles P-C4'-P energy: -27.368
tors. eta vs tors. theta energy: -47.589
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -526.141796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.141796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.859230 (E_RNA)
where:
Base-Base interactions energy: -358.604
where: short stacking energy: -155.379
Base-Backbone interact. energy: 0.229
local terms energy: -168.484113
where:
bonds (distance) C4'-P energy: -28.925
bonds (distance) P-C4' energy: -30.456
flat angles C4'-P-C4' energy: -36.453
flat angles P-C4'-P energy: -25.120
tors. eta vs tors. theta energy: -47.531
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: 4, replica: 8
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -503.528222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.528222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.232128 (E_RNA)
where:
Base-Base interactions energy: -347.907
where: short stacking energy: -144.438
Base-Backbone interact. energy: -0.553
local terms energy: -155.771874
where:
bonds (distance) C4'-P energy: -23.979
bonds (distance) P-C4' energy: -29.352
flat angles C4'-P-C4' energy: -33.820
flat angles P-C4'-P energy: -23.809
tors. eta vs tors. theta energy: -44.812
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -500.455080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.455080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.912057 (E_RNA)
where:
Base-Base interactions energy: -327.211
where: short stacking energy: -127.101
Base-Backbone interact. energy: -0.983
local terms energy: -172.718040
where:
bonds (distance) C4'-P energy: -32.970
bonds (distance) P-C4' energy: -35.931
flat angles C4'-P-C4' energy: -32.813
flat angles P-C4'-P energy: -27.675
tors. eta vs tors. theta energy: -43.328
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -487.846494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.846494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.942552 (E_RNA)
where:
Base-Base interactions energy: -338.374
where: short stacking energy: -152.258
Base-Backbone interact. energy: -0.345
local terms energy: -150.223907
where:
bonds (distance) C4'-P energy: -32.397
bonds (distance) P-C4' energy: -23.851
flat angles C4'-P-C4' energy: -34.058
flat angles P-C4'-P energy: -16.350
tors. eta vs tors. theta energy: -43.568
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -494.348229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.348229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.676090 (E_RNA)
where:
Base-Base interactions energy: -326.717
where: short stacking energy: -142.447
Base-Backbone interact. energy: 0.810
local terms energy: -168.769426
where:
bonds (distance) C4'-P energy: -33.496
bonds (distance) P-C4' energy: -29.256
flat angles C4'-P-C4' energy: -35.330
flat angles P-C4'-P energy: -23.265
tors. eta vs tors. theta energy: -47.421
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: 7
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -471.202112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.202112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.003100 (E_RNA)
where:
Base-Base interactions energy: -316.980
where: short stacking energy: -130.319
Base-Backbone interact. energy: -0.295
local terms energy: -154.728314
where:
bonds (distance) C4'-P energy: -31.710
bonds (distance) P-C4' energy: -24.229
flat angles C4'-P-C4' energy: -33.866
flat angles P-C4'-P energy: -16.991
tors. eta vs tors. theta energy: -47.932
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: 9
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -456.321336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.321336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.954349 (E_RNA)
where:
Base-Base interactions energy: -302.874
where: short stacking energy: -117.551
Base-Backbone interact. energy: -0.333
local terms energy: -153.747207
where:
bonds (distance) C4'-P energy: -25.988
bonds (distance) P-C4' energy: -33.265
flat angles C4'-P-C4' energy: -36.584
flat angles P-C4'-P energy: -21.296
tors. eta vs tors. theta energy: -36.614
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: 10, replica: 1
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -436.779309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.779309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.344995 (E_RNA)
where:
Base-Base interactions energy: -307.359
where: short stacking energy: -124.866
Base-Backbone interact. energy: 3.005
local terms energy: -132.990362
where:
bonds (distance) C4'-P energy: -23.251
bonds (distance) P-C4' energy: -24.779
flat angles C4'-P-C4' energy: -26.549
flat angles P-C4'-P energy: -19.881
tors. eta vs tors. theta energy: -38.530
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -545.309701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.309701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.832445 (E_RNA)
where:
Base-Base interactions energy: -372.828
where: short stacking energy: -158.530
Base-Backbone interact. energy: -0.915
local terms energy: -172.089489
where:
bonds (distance) C4'-P energy: -32.835
bonds (distance) P-C4' energy: -35.233
flat angles C4'-P-C4' energy: -35.065
flat angles P-C4'-P energy: -20.539
tors. eta vs tors. theta energy: -48.419
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: 5
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -546.553087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.553087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.096247 (E_RNA)
where:
Base-Base interactions energy: -375.208
where: short stacking energy: -151.486
Base-Backbone interact. energy: -1.165
local terms energy: -170.723717
where:
bonds (distance) C4'-P energy: -31.624
bonds (distance) P-C4' energy: -33.425
flat angles C4'-P-C4' energy: -36.062
flat angles P-C4'-P energy: -29.001
tors. eta vs tors. theta energy: -40.612
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -520.222584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.222584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.030205 (E_RNA)
where:
Base-Base interactions energy: -358.423
where: short stacking energy: -161.308
Base-Backbone interact. energy: -0.334
local terms energy: -162.273225
where:
bonds (distance) C4'-P energy: -34.980
bonds (distance) P-C4' energy: -31.715
flat angles C4'-P-C4' energy: -33.886
flat angles P-C4'-P energy: -15.981
tors. eta vs tors. theta energy: -45.711
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: 4, replica: 8
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -528.446049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.446049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.509460 (E_RNA)
where:
Base-Base interactions energy: -352.058
where: short stacking energy: -154.001
Base-Backbone interact. energy: -1.070
local terms energy: -176.382124
where:
bonds (distance) C4'-P energy: -28.770
bonds (distance) P-C4' energy: -37.000
flat angles C4'-P-C4' energy: -38.266
flat angles P-C4'-P energy: -23.096
tors. eta vs tors. theta energy: -49.250
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: 5, replica: 2
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -514.794605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.794605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.057700 (E_RNA)
where:
Base-Base interactions energy: -347.868
where: short stacking energy: -154.128
Base-Backbone interact. energy: 0.320
local terms energy: -167.510303
where:
bonds (distance) C4'-P energy: -33.445
bonds (distance) P-C4' energy: -24.473
flat angles C4'-P-C4' energy: -34.982
flat angles P-C4'-P energy: -27.809
tors. eta vs tors. theta energy: -46.801
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -501.568120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.568120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.214289 (E_RNA)
where:
Base-Base interactions energy: -346.369
where: short stacking energy: -142.731
Base-Backbone interact. energy: -0.328
local terms energy: -155.517262
where:
bonds (distance) C4'-P energy: -19.215
bonds (distance) P-C4' energy: -34.186
flat angles C4'-P-C4' energy: -34.592
flat angles P-C4'-P energy: -26.261
tors. eta vs tors. theta energy: -41.263
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: 7, replica: 7
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -479.429942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.429942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.603887 (E_RNA)
where:
Base-Base interactions energy: -318.648
where: short stacking energy: -144.099
Base-Backbone interact. energy: -0.095
local terms energy: -161.861297
where:
bonds (distance) C4'-P energy: -29.751
bonds (distance) P-C4' energy: -31.660
flat angles C4'-P-C4' energy: -33.534
flat angles P-C4'-P energy: -20.956
tors. eta vs tors. theta energy: -45.960
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: 3
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -467.552015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.552015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.113905 (E_RNA)
where:
Base-Base interactions energy: -324.215
where: short stacking energy: -122.779
Base-Backbone interact. energy: -0.863
local terms energy: -143.035651
where:
bonds (distance) C4'-P energy: -33.219
bonds (distance) P-C4' energy: -26.336
flat angles C4'-P-C4' energy: -28.818
flat angles P-C4'-P energy: -18.785
tors. eta vs tors. theta energy: -35.878
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -444.074430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.074430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.579670 (E_RNA)
where:
Base-Base interactions energy: -302.475
where: short stacking energy: -117.155
Base-Backbone interact. energy: -0.309
local terms energy: -141.795750
where:
bonds (distance) C4'-P energy: -25.100
bonds (distance) P-C4' energy: -25.072
flat angles C4'-P-C4' energy: -35.648
flat angles P-C4'-P energy: -15.304
tors. eta vs tors. theta energy: -40.672
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: 9
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -435.987253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.987253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.567732 (E_RNA)
where:
Base-Base interactions energy: -296.080
where: short stacking energy: -117.250
Base-Backbone interact. energy: -0.174
local terms energy: -140.313340
where:
bonds (distance) C4'-P energy: -24.773
bonds (distance) P-C4' energy: -25.689
flat angles C4'-P-C4' energy: -30.665
flat angles P-C4'-P energy: -22.958
tors. eta vs tors. theta energy: -36.229
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -546.940435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.940435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.255969 (E_RNA)
where:
Base-Base interactions energy: -382.242
where: short stacking energy: -154.537
Base-Backbone interact. energy: -0.853
local terms energy: -165.160774
where:
bonds (distance) C4'-P energy: -31.712
bonds (distance) P-C4' energy: -32.142
flat angles C4'-P-C4' energy: -38.208
flat angles P-C4'-P energy: -24.470
tors. eta vs tors. theta energy: -38.628
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: 2, replica: 5
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -546.298911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.298911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.450737 (E_RNA)
where:
Base-Base interactions energy: -370.639
where: short stacking energy: -150.702
Base-Backbone interact. energy: -0.646
local terms energy: -175.165548
where:
bonds (distance) C4'-P energy: -33.660
bonds (distance) P-C4' energy: -34.178
flat angles C4'-P-C4' energy: -33.799
flat angles P-C4'-P energy: -26.490
tors. eta vs tors. theta energy: -47.038
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: 6
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -512.697483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.697483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.196945 (E_RNA)
where:
Base-Base interactions energy: -349.477
where: short stacking energy: -145.584
Base-Backbone interact. energy: -0.434
local terms energy: -163.285400
where:
bonds (distance) C4'-P energy: -31.816
bonds (distance) P-C4' energy: -33.140
flat angles C4'-P-C4' energy: -35.847
flat angles P-C4'-P energy: -19.241
tors. eta vs tors. theta energy: -43.241
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: 2
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -521.527885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.527885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.220040 (E_RNA)
where:
Base-Base interactions energy: -351.809
where: short stacking energy: -158.046
Base-Backbone interact. energy: -0.041
local terms energy: -170.370154
where:
bonds (distance) C4'-P energy: -31.715
bonds (distance) P-C4' energy: -34.682
flat angles C4'-P-C4' energy: -31.024
flat angles P-C4'-P energy: -24.641
tors. eta vs tors. theta energy: -48.308
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -493.540782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.540782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.881126 (E_RNA)
where:
Base-Base interactions energy: -329.772
where: short stacking energy: -134.256
Base-Backbone interact. energy: -0.064
local terms energy: -164.044638
where:
bonds (distance) C4'-P energy: -33.958
bonds (distance) P-C4' energy: -30.698
flat angles C4'-P-C4' energy: -35.151
flat angles P-C4'-P energy: -16.022
tors. eta vs tors. theta energy: -48.216
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -495.803587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.803587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.077600 (E_RNA)
where:
Base-Base interactions energy: -346.517
where: short stacking energy: -132.950
Base-Backbone interact. energy: -0.352
local terms energy: -149.209080
where:
bonds (distance) C4'-P energy: -26.204
bonds (distance) P-C4' energy: -29.822
flat angles C4'-P-C4' energy: -33.249
flat angles P-C4'-P energy: -23.654
tors. eta vs tors. theta energy: -36.279
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -490.408151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.408151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.745641 (E_RNA)
where:
Base-Base interactions energy: -336.806
where: short stacking energy: -139.223
Base-Backbone interact. energy: -0.600
local terms energy: -153.339976
where:
bonds (distance) C4'-P energy: -25.301
bonds (distance) P-C4' energy: -32.842
flat angles C4'-P-C4' energy: -32.224
flat angles P-C4'-P energy: -21.641
tors. eta vs tors. theta energy: -41.332
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: 3
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -471.566890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.566890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.838051 (E_RNA)
where:
Base-Base interactions energy: -334.443
where: short stacking energy: -135.135
Base-Backbone interact. energy: -0.262
local terms energy: -137.132300
where:
bonds (distance) C4'-P energy: -31.919
bonds (distance) P-C4' energy: -29.623
flat angles C4'-P-C4' energy: -29.249
flat angles P-C4'-P energy: -8.547
tors. eta vs tors. theta energy: -37.794
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: 9, replica: 1
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -440.023504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.023504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.566217 (E_RNA)
where:
Base-Base interactions energy: -291.019
where: short stacking energy: -110.689
Base-Backbone interact. energy: 0.528
local terms energy: -150.074596
where:
bonds (distance) C4'-P energy: -32.079
bonds (distance) P-C4' energy: -37.156
flat angles C4'-P-C4' energy: -29.207
flat angles P-C4'-P energy: -16.252
tors. eta vs tors. theta energy: -35.380
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: 451
Temperature: 1.350000
Total energy: -442.724161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.724161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.951559 (E_RNA)
where:
Base-Base interactions energy: -304.973
where: short stacking energy: -113.170
Base-Backbone interact. energy: -0.465
local terms energy: -138.513072
where:
bonds (distance) C4'-P energy: -21.081
bonds (distance) P-C4' energy: -31.964
flat angles C4'-P-C4' energy: -27.898
flat angles P-C4'-P energy: -20.200
tors. eta vs tors. theta energy: -37.370
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -561.487823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.487823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.798320 (E_RNA)
where:
Base-Base interactions energy: -382.020
where: short stacking energy: -156.555
Base-Backbone interact. energy: -1.305
local terms energy: -178.473674
where:
bonds (distance) C4'-P energy: -29.685
bonds (distance) P-C4' energy: -37.628
flat angles C4'-P-C4' energy: -40.538
flat angles P-C4'-P energy: -27.327
tors. eta vs tors. theta energy: -43.295
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: 2, replica: 10
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -536.816913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.816913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.243594 (E_RNA)
where:
Base-Base interactions energy: -365.178
where: short stacking energy: -139.409
Base-Backbone interact. energy: -0.731
local terms energy: -171.334398
where:
bonds (distance) C4'-P energy: -35.961
bonds (distance) P-C4' energy: -37.056
flat angles C4'-P-C4' energy: -32.347
flat angles P-C4'-P energy: -21.930
tors. eta vs tors. theta energy: -44.041
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -520.772808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.772808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.140236 (E_RNA)
where:
Base-Base interactions energy: -354.228
where: short stacking energy: -152.900
Base-Backbone interact. energy: -0.341
local terms energy: -166.571946
where:
bonds (distance) C4'-P energy: -30.255
bonds (distance) P-C4' energy: -30.349
flat angles C4'-P-C4' energy: -38.261
flat angles P-C4'-P energy: -23.907
tors. eta vs tors. theta energy: -43.800
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: 2
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -520.339687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.339687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.836437 (E_RNA)
where:
Base-Base interactions energy: -369.175
where: short stacking energy: -159.420
Base-Backbone interact. energy: -0.838
local terms energy: -150.823451
where:
bonds (distance) C4'-P energy: -31.271
bonds (distance) P-C4' energy: -25.732
flat angles C4'-P-C4' energy: -34.530
flat angles P-C4'-P energy: -21.461
tors. eta vs tors. theta energy: -37.828
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: 4
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -511.580258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.580258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.653893 (E_RNA)
where:
Base-Base interactions energy: -354.953
where: short stacking energy: -143.971
Base-Backbone interact. energy: -0.215
local terms energy: -156.485011
where:
bonds (distance) C4'-P energy: -32.533
bonds (distance) P-C4' energy: -28.610
flat angles C4'-P-C4' energy: -29.483
flat angles P-C4'-P energy: -22.677
tors. eta vs tors. theta energy: -43.182
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: 8
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -490.977462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.977462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.582216 (E_RNA)
where:
Base-Base interactions energy: -329.337
where: short stacking energy: -128.836
Base-Backbone interact. energy: -0.331
local terms energy: -161.913576
where:
bonds (distance) C4'-P energy: -30.681
bonds (distance) P-C4' energy: -34.688
flat angles C4'-P-C4' energy: -35.138
flat angles P-C4'-P energy: -21.705
tors. eta vs tors. theta energy: -39.702
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: 7, replica: 7
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -481.316105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.316105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.701713 (E_RNA)
where:
Base-Base interactions energy: -337.140
where: short stacking energy: -136.243
Base-Backbone interact. energy: -0.701
local terms energy: -145.860819
where:
bonds (distance) C4'-P energy: -32.162
bonds (distance) P-C4' energy: -18.475
flat angles C4'-P-C4' energy: -30.532
flat angles P-C4'-P energy: -21.218
tors. eta vs tors. theta energy: -43.473
Dist. restrs. and SS energy: 2.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -465.549297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.549297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.456879 (E_RNA)
where:
Base-Base interactions energy: -321.650
where: short stacking energy: -131.608
Base-Backbone interact. energy: 0.268
local terms energy: -145.074171
where:
bonds (distance) C4'-P energy: -30.170
bonds (distance) P-C4' energy: -26.871
flat angles C4'-P-C4' energy: -31.762
flat angles P-C4'-P energy: -16.763
tors. eta vs tors. theta energy: -39.508
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: 9, replica: 9
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -447.117668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.117668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.644211 (E_RNA)
where:
Base-Base interactions energy: -319.059
where: short stacking energy: -125.815
Base-Backbone interact. energy: 3.649
local terms energy: -132.234312
where:
bonds (distance) C4'-P energy: -19.759
bonds (distance) P-C4' energy: -28.865
flat angles C4'-P-C4' energy: -27.102
flat angles P-C4'-P energy: -20.251
tors. eta vs tors. theta energy: -36.258
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -439.835875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.835875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.880456 (E_RNA)
where:
Base-Base interactions energy: -297.953
where: short stacking energy: -109.092
Base-Backbone interact. energy: -0.357
local terms energy: -142.570082
where:
bonds (distance) C4'-P energy: -33.814
bonds (distance) P-C4' energy: -32.946
flat angles C4'-P-C4' energy: -25.184
flat angles P-C4'-P energy: -16.764
tors. eta vs tors. theta energy: -33.862
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: 5
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -558.345580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.345580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.648538 (E_RNA)
where:
Base-Base interactions energy: -397.588
where: short stacking energy: -158.168
Base-Backbone interact. energy: -1.968
local terms energy: -159.092573
where:
bonds (distance) C4'-P energy: -27.772
bonds (distance) P-C4' energy: -27.156
flat angles C4'-P-C4' energy: -33.152
flat angles P-C4'-P energy: -23.952
tors. eta vs tors. theta energy: -47.062
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: 2, replica: 10
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -546.249108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.249108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.766267 (E_RNA)
where:
Base-Base interactions energy: -374.556
where: short stacking energy: -159.469
Base-Backbone interact. energy: 0.687
local terms energy: -172.896724
where:
bonds (distance) C4'-P energy: -26.300
bonds (distance) P-C4' energy: -30.989
flat angles C4'-P-C4' energy: -38.900
flat angles P-C4'-P energy: -28.394
tors. eta vs tors. theta energy: -48.315
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: 6
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -524.864524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.864524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.980901 (E_RNA)
where:
Base-Base interactions energy: -347.645
where: short stacking energy: -140.591
Base-Backbone interact. energy: -0.324
local terms energy: -177.012307
where:
bonds (distance) C4'-P energy: -31.223
bonds (distance) P-C4' energy: -33.972
flat angles C4'-P-C4' energy: -37.983
flat angles P-C4'-P energy: -27.645
tors. eta vs tors. theta energy: -46.190
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -513.459777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.459777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.420602 (E_RNA)
where:
Base-Base interactions energy: -347.056
where: short stacking energy: -147.561
Base-Backbone interact. energy: -1.767
local terms energy: -165.597024
where:
bonds (distance) C4'-P energy: -24.188
bonds (distance) P-C4' energy: -33.261
flat angles C4'-P-C4' energy: -32.693
flat angles P-C4'-P energy: -26.673
tors. eta vs tors. theta energy: -48.781
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: 5, replica: 4
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -492.562325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.562325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.970423 (E_RNA)
where:
Base-Base interactions energy: -339.521
where: short stacking energy: -140.735
Base-Backbone interact. energy: -0.069
local terms energy: -153.379745
where:
bonds (distance) C4'-P energy: -23.401
bonds (distance) P-C4' energy: -30.761
flat angles C4'-P-C4' energy: -30.576
flat angles P-C4'-P energy: -24.411
tors. eta vs tors. theta energy: -44.231
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: 7
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -476.762038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.762038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.401827 (E_RNA)
where:
Base-Base interactions energy: -328.839
where: short stacking energy: -129.703
Base-Backbone interact. energy: -0.274
local terms energy: -148.288138
where:
bonds (distance) C4'-P energy: -20.454
bonds (distance) P-C4' energy: -35.620
flat angles C4'-P-C4' energy: -33.207
flat angles P-C4'-P energy: -24.825
tors. eta vs tors. theta energy: -34.182
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: 7, replica: 8
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -465.517677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.517677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.429818 (E_RNA)
where:
Base-Base interactions energy: -327.082
where: short stacking energy: -128.672
Base-Backbone interact. energy: -0.215
local terms energy: -139.132845
where:
bonds (distance) C4'-P energy: -23.816
bonds (distance) P-C4' energy: -26.682
flat angles C4'-P-C4' energy: -34.293
flat angles P-C4'-P energy: -13.095
tors. eta vs tors. theta energy: -41.248
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: 9
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -477.561205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.561205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.265957 (E_RNA)
where:
Base-Base interactions energy: -326.922
where: short stacking energy: -135.506
Base-Backbone interact. energy: -0.305
local terms energy: -151.038468
where:
bonds (distance) C4'-P energy: -32.967
bonds (distance) P-C4' energy: -30.978
flat angles C4'-P-C4' energy: -25.206
flat angles P-C4'-P energy: -22.035
tors. eta vs tors. theta energy: -39.852
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: 453
Temperature: 1.300000
Total energy: -467.095543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.095543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.468698 (E_RNA)
where:
Base-Base interactions energy: -341.069
where: short stacking energy: -136.183
Base-Backbone interact. energy: -0.569
local terms energy: -125.830089
where:
bonds (distance) C4'-P energy: -23.764
bonds (distance) P-C4' energy: -25.125
flat angles C4'-P-C4' energy: -25.788
flat angles P-C4'-P energy: -13.696
tors. eta vs tors. theta energy: -37.458
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: 1
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -451.942769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.942769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.498886 (E_RNA)
where:
Base-Base interactions energy: -312.397
where: short stacking energy: -116.008
Base-Backbone interact. energy: -0.255
local terms energy: -139.846832
where:
bonds (distance) C4'-P energy: -20.323
bonds (distance) P-C4' energy: -31.949
flat angles C4'-P-C4' energy: -27.563
flat angles P-C4'-P energy: -19.667
tors. eta vs tors. theta energy: -40.345
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -548.482074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.482074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.908880 (E_RNA)
where:
Base-Base interactions energy: -372.207
where: short stacking energy: -167.203
Base-Backbone interact. energy: -0.878
local terms energy: -176.824789
where:
bonds (distance) C4'-P energy: -35.052
bonds (distance) P-C4' energy: -30.748
flat angles C4'-P-C4' energy: -32.029
flat angles P-C4'-P energy: -27.736
tors. eta vs tors. theta energy: -51.259
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -538.127317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.127317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.464626 (E_RNA)
where:
Base-Base interactions energy: -365.830
where: short stacking energy: -144.912
Base-Backbone interact. energy: -0.223
local terms energy: -172.412263
where:
bonds (distance) C4'-P energy: -40.726
bonds (distance) P-C4' energy: -31.271
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -24.156
tors. eta vs tors. theta energy: -45.976
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -540.819716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.819716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.551863 (E_RNA)
where:
Base-Base interactions energy: -360.151
where: short stacking energy: -156.938
Base-Backbone interact. energy: 0.139
local terms energy: -181.540077
where:
bonds (distance) C4'-P energy: -32.137
bonds (distance) P-C4' energy: -33.097
flat angles C4'-P-C4' energy: -39.795
flat angles P-C4'-P energy: -25.673
tors. eta vs tors. theta energy: -50.838
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: 6
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -521.369358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.369358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.684570 (E_RNA)
where:
Base-Base interactions energy: -353.837
where: short stacking energy: -150.392
Base-Backbone interact. energy: -0.195
local terms energy: -167.652452
where:
bonds (distance) C4'-P energy: -33.275
bonds (distance) P-C4' energy: -33.524
flat angles C4'-P-C4' energy: -35.158
flat angles P-C4'-P energy: -18.882
tors. eta vs tors. theta energy: -46.813
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: 4
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -493.197176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.197176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.681030 (E_RNA)
where:
Base-Base interactions energy: -326.560
where: short stacking energy: -130.052
Base-Backbone interact. energy: -0.176
local terms energy: -166.944416
where:
bonds (distance) C4'-P energy: -30.700
bonds (distance) P-C4' energy: -32.198
flat angles C4'-P-C4' energy: -40.486
flat angles P-C4'-P energy: -23.436
tors. eta vs tors. theta energy: -40.125
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -482.023726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.023726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.043735 (E_RNA)
where:
Base-Base interactions energy: -338.232
where: short stacking energy: -143.637
Base-Backbone interact. energy: -1.102
local terms energy: -143.709792
where:
bonds (distance) C4'-P energy: -32.835
bonds (distance) P-C4' energy: -23.354
flat angles C4'-P-C4' energy: -31.304
flat angles P-C4'-P energy: -14.289
tors. eta vs tors. theta energy: -41.927
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: 9
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -468.965231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.965231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.034651 (E_RNA)
where:
Base-Base interactions energy: -321.776
where: short stacking energy: -139.449
Base-Backbone interact. energy: 0.170
local terms energy: -149.428553
where:
bonds (distance) C4'-P energy: -23.436
bonds (distance) P-C4' energy: -32.043
flat angles C4'-P-C4' energy: -32.134
flat angles P-C4'-P energy: -20.442
tors. eta vs tors. theta energy: -41.373
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -464.472568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.472568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.277575 (E_RNA)
where:
Base-Base interactions energy: -328.631
where: short stacking energy: -136.322
Base-Backbone interact. energy: -0.433
local terms energy: -136.213851
where:
bonds (distance) C4'-P energy: -23.313
bonds (distance) P-C4' energy: -26.603
flat angles C4'-P-C4' energy: -31.445
flat angles P-C4'-P energy: -19.669
tors. eta vs tors. theta energy: -35.184
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -444.364504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.364504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.550070 (E_RNA)
where:
Base-Base interactions energy: -295.584
where: short stacking energy: -117.621
Base-Backbone interact. energy: -0.314
local terms energy: -148.651512
where:
bonds (distance) C4'-P energy: -27.037
bonds (distance) P-C4' energy: -32.059
flat angles C4'-P-C4' energy: -30.416
flat angles P-C4'-P energy: -21.630
tors. eta vs tors. theta energy: -37.509
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: 10, replica: 3
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -456.264372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.264372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.216351 (E_RNA)
where:
Base-Base interactions energy: -317.081
where: short stacking energy: -131.807
Base-Backbone interact. energy: 2.523
local terms energy: -142.658664
where:
bonds (distance) C4'-P energy: -21.627
bonds (distance) P-C4' energy: -23.692
flat angles C4'-P-C4' energy: -29.258
flat angles P-C4'-P energy: -24.572
tors. eta vs tors. theta energy: -43.510
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -556.813637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.813637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.312930 (E_RNA)
where:
Base-Base interactions energy: -383.854
where: short stacking energy: -152.556
Base-Backbone interact. energy: 1.322
local terms energy: -174.780900
where:
bonds (distance) C4'-P energy: -25.815
bonds (distance) P-C4' energy: -38.089
flat angles C4'-P-C4' energy: -36.510
flat angles P-C4'-P energy: -25.989
tors. eta vs tors. theta energy: -48.377
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -535.803983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.803983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.295754 (E_RNA)
where:
Base-Base interactions energy: -363.973
where: short stacking energy: -136.415
Base-Backbone interact. energy: -0.341
local terms energy: -171.981421
where:
bonds (distance) C4'-P energy: -31.099
bonds (distance) P-C4' energy: -32.361
flat angles C4'-P-C4' energy: -38.976
flat angles P-C4'-P energy: -25.741
tors. eta vs tors. theta energy: -43.804
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: 2
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -525.410366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.410366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.959835 (E_RNA)
where:
Base-Base interactions energy: -348.507
where: short stacking energy: -139.153
Base-Backbone interact. energy: -0.013
local terms energy: -177.439632
where:
bonds (distance) C4'-P energy: -33.721
bonds (distance) P-C4' energy: -35.375
flat angles C4'-P-C4' energy: -38.836
flat angles P-C4'-P energy: -27.202
tors. eta vs tors. theta energy: -42.307
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -514.116186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.116186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.557905 (E_RNA)
where:
Base-Base interactions energy: -342.305
where: short stacking energy: -146.493
Base-Backbone interact. energy: 1.998
local terms energy: -174.250896
where:
bonds (distance) C4'-P energy: -35.256
bonds (distance) P-C4' energy: -31.032
flat angles C4'-P-C4' energy: -32.327
flat angles P-C4'-P energy: -27.684
tors. eta vs tors. theta energy: -47.953
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -498.527673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.527673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.072972 (E_RNA)
where:
Base-Base interactions energy: -351.168
where: short stacking energy: -137.758
Base-Backbone interact. energy: -1.066
local terms energy: -146.838660
where:
bonds (distance) C4'-P energy: -19.789
bonds (distance) P-C4' energy: -31.964
flat angles C4'-P-C4' energy: -30.550
flat angles P-C4'-P energy: -20.241
tors. eta vs tors. theta energy: -44.295
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: 7
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -485.121241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.121241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.221780 (E_RNA)
where:
Base-Base interactions energy: -329.661
where: short stacking energy: -128.107
Base-Backbone interact. energy: 0.144
local terms energy: -156.704766
where:
bonds (distance) C4'-P energy: -36.859
bonds (distance) P-C4' energy: -31.252
flat angles C4'-P-C4' energy: -31.191
flat angles P-C4'-P energy: -19.324
tors. eta vs tors. theta energy: -38.079
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: 7, replica: 9
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -482.426387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.426387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.153845 (E_RNA)
where:
Base-Base interactions energy: -338.503
where: short stacking energy: -131.550
Base-Backbone interact. energy: -0.190
local terms energy: -144.461000
where:
bonds (distance) C4'-P energy: -23.109
bonds (distance) P-C4' energy: -29.750
flat angles C4'-P-C4' energy: -28.140
flat angles P-C4'-P energy: -23.582
tors. eta vs tors. theta energy: -39.880
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: 8
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -451.494433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.494433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.370903 (E_RNA)
where:
Base-Base interactions energy: -308.766
where: short stacking energy: -131.691
Base-Backbone interact. energy: -0.330
local terms energy: -144.275109
where:
bonds (distance) C4'-P energy: -27.353
bonds (distance) P-C4' energy: -32.045
flat angles C4'-P-C4' energy: -29.904
flat angles P-C4'-P energy: -17.534
tors. eta vs tors. theta energy: -37.439
Dist. restrs. and SS energy: 1.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -429.487053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.487053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.299970 (E_RNA)
where:
Base-Base interactions energy: -292.966
where: short stacking energy: -109.103
Base-Backbone interact. energy: -0.812
local terms energy: -136.522014
where:
bonds (distance) C4'-P energy: -29.167
bonds (distance) P-C4' energy: -26.341
flat angles C4'-P-C4' energy: -33.799
flat angles P-C4'-P energy: -20.364
tors. eta vs tors. theta energy: -26.851
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -444.234515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.234515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.859474 (E_RNA)
where:
Base-Base interactions energy: -299.202
where: short stacking energy: -121.946
Base-Backbone interact. energy: 1.402
local terms energy: -147.059723
where:
bonds (distance) C4'-P energy: -30.618
bonds (distance) P-C4' energy: -31.757
flat angles C4'-P-C4' energy: -30.605
flat angles P-C4'-P energy: -18.788
tors. eta vs tors. theta energy: -35.293
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: 1, replica: 10
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -552.651862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.651862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.089362 (E_RNA)
where:
Base-Base interactions energy: -380.590
where: short stacking energy: -156.677
Base-Backbone interact. energy: -0.258
local terms energy: -172.241083
where:
bonds (distance) C4'-P energy: -27.450
bonds (distance) P-C4' energy: -37.108
flat angles C4'-P-C4' energy: -38.527
flat angles P-C4'-P energy: -22.602
tors. eta vs tors. theta energy: -46.555
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: 5
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -540.079909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.079909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.562253 (E_RNA)
where:
Base-Base interactions energy: -385.952
where: short stacking energy: -146.908
Base-Backbone interact. energy: 0.821
local terms energy: -155.430385
where:
bonds (distance) C4'-P energy: -27.061
bonds (distance) P-C4' energy: -33.023
flat angles C4'-P-C4' energy: -30.726
flat angles P-C4'-P energy: -22.989
tors. eta vs tors. theta energy: -41.632
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: 6
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -514.064676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.064676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.976175 (E_RNA)
where:
Base-Base interactions energy: -344.931
where: short stacking energy: -146.920
Base-Backbone interact. energy: -0.088
local terms energy: -169.957101
where:
bonds (distance) C4'-P energy: -33.221
bonds (distance) P-C4' energy: -34.952
flat angles C4'-P-C4' energy: -32.021
flat angles P-C4'-P energy: -24.229
tors. eta vs tors. theta energy: -45.534
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: 4, replica: 2
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -508.824633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.824633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.255535 (E_RNA)
where:
Base-Base interactions energy: -350.964
where: short stacking energy: -143.365
Base-Backbone interact. energy: 1.526
local terms energy: -159.817739
where:
bonds (distance) C4'-P energy: -30.834
bonds (distance) P-C4' energy: -28.037
flat angles C4'-P-C4' energy: -34.715
flat angles P-C4'-P energy: -18.176
tors. eta vs tors. theta energy: -48.056
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: 4
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -516.084501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.084501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.864946 (E_RNA)
where:
Base-Base interactions energy: -345.574
where: short stacking energy: -144.868
Base-Backbone interact. energy: -0.146
local terms energy: -171.144809
where:
bonds (distance) C4'-P energy: -30.577
bonds (distance) P-C4' energy: -31.284
flat angles C4'-P-C4' energy: -37.695
flat angles P-C4'-P energy: -26.012
tors. eta vs tors. theta energy: -45.577
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -487.506412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.506412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.890229 (E_RNA)
where:
Base-Base interactions energy: -338.990
where: short stacking energy: -133.318
Base-Backbone interact. energy: -0.337
local terms energy: -148.563397
where:
bonds (distance) C4'-P energy: -25.880
bonds (distance) P-C4' energy: -34.106
flat angles C4'-P-C4' energy: -32.802
flat angles P-C4'-P energy: -21.540
tors. eta vs tors. theta energy: -34.235
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -469.044018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.044018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.749031 (E_RNA)
where:
Base-Base interactions energy: -323.119
where: short stacking energy: -124.991
Base-Backbone interact. energy: -0.895
local terms energy: -145.734381
where:
bonds (distance) C4'-P energy: -25.094
bonds (distance) P-C4' energy: -31.928
flat angles C4'-P-C4' energy: -32.451
flat angles P-C4'-P energy: -21.840
tors. eta vs tors. theta energy: -34.421
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: 8
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -476.506616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.506616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.362369 (E_RNA)
where:
Base-Base interactions energy: -324.036
where: short stacking energy: -137.374
Base-Backbone interact. energy: -0.170
local terms energy: -153.156791
where:
bonds (distance) C4'-P energy: -27.395
bonds (distance) P-C4' energy: -31.531
flat angles C4'-P-C4' energy: -29.584
flat angles P-C4'-P energy: -22.252
tors. eta vs tors. theta energy: -42.394
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: 3
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -462.090057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.090057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.881975 (E_RNA)
where:
Base-Base interactions energy: -312.500
where: short stacking energy: -124.065
Base-Backbone interact. energy: -0.479
local terms energy: -149.903191
where:
bonds (distance) C4'-P energy: -21.460
bonds (distance) P-C4' energy: -38.563
flat angles C4'-P-C4' energy: -33.471
flat angles P-C4'-P energy: -21.580
tors. eta vs tors. theta energy: -34.830
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -442.209063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.209063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.674755 (E_RNA)
where:
Base-Base interactions energy: -305.969
where: short stacking energy: -122.834
Base-Backbone interact. energy: 0.783
local terms energy: -137.488542
where:
bonds (distance) C4'-P energy: -20.703
bonds (distance) P-C4' energy: -29.368
flat angles C4'-P-C4' energy: -35.415
flat angles P-C4'-P energy: -23.081
tors. eta vs tors. theta energy: -28.922
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -558.724415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.724415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.176206 (E_RNA)
where:
Base-Base interactions energy: -380.394
where: short stacking energy: -167.474
Base-Backbone interact. energy: -1.343
local terms energy: -178.439651
where:
bonds (distance) C4'-P energy: -27.460
bonds (distance) P-C4' energy: -38.969
flat angles C4'-P-C4' energy: -37.167
flat angles P-C4'-P energy: -23.880
tors. eta vs tors. theta energy: -50.963
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -543.543645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.543645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.796696 (E_RNA)
where:
Base-Base interactions energy: -383.224
where: short stacking energy: -149.851
Base-Backbone interact. energy: -0.356
local terms energy: -160.217279
where:
bonds (distance) C4'-P energy: -27.252
bonds (distance) P-C4' energy: -32.633
flat angles C4'-P-C4' energy: -32.900
flat angles P-C4'-P energy: -23.466
tors. eta vs tors. theta energy: -43.967
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -513.246646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.246646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.902420 (E_RNA)
where:
Base-Base interactions energy: -363.087
where: short stacking energy: -150.388
Base-Backbone interact. energy: 1.707
local terms energy: -152.522460
where:
bonds (distance) C4'-P energy: -23.231
bonds (distance) P-C4' energy: -33.674
flat angles C4'-P-C4' energy: -31.173
flat angles P-C4'-P energy: -20.001
tors. eta vs tors. theta energy: -44.443
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -520.785246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.785246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.137718 (E_RNA)
where:
Base-Base interactions energy: -360.036
where: short stacking energy: -145.595
Base-Backbone interact. energy: -0.074
local terms energy: -161.027595
where:
bonds (distance) C4'-P energy: -34.985
bonds (distance) P-C4' energy: -29.882
flat angles C4'-P-C4' energy: -35.427
flat angles P-C4'-P energy: -20.287
tors. eta vs tors. theta energy: -40.446
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -511.997061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.997061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.751739 (E_RNA)
where:
Base-Base interactions energy: -345.687
where: short stacking energy: -144.037
Base-Backbone interact. energy: -0.350
local terms energy: -166.714117
where:
bonds (distance) C4'-P energy: -36.387
bonds (distance) P-C4' energy: -31.481
flat angles C4'-P-C4' energy: -32.740
flat angles P-C4'-P energy: -23.039
tors. eta vs tors. theta energy: -43.067
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -492.243617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.243617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.560992 (E_RNA)
where:
Base-Base interactions energy: -341.643
where: short stacking energy: -153.840
Base-Backbone interact. energy: -0.852
local terms energy: -153.065431
where:
bonds (distance) C4'-P energy: -24.797
bonds (distance) P-C4' energy: -26.605
flat angles C4'-P-C4' energy: -30.957
flat angles P-C4'-P energy: -25.567
tors. eta vs tors. theta energy: -45.140
Dist. restrs. and SS energy: 3.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -489.335568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.335568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.706060 (E_RNA)
where:
Base-Base interactions energy: -329.373
where: short stacking energy: -139.711
Base-Backbone interact. energy: -0.103
local terms energy: -161.230154
where:
bonds (distance) C4'-P energy: -29.574
bonds (distance) P-C4' energy: -29.779
flat angles C4'-P-C4' energy: -32.491
flat angles P-C4'-P energy: -26.448
tors. eta vs tors. theta energy: -42.937
Dist. restrs. and SS energy: 1.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -456.182460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.182460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.811781 (E_RNA)
where:
Base-Base interactions energy: -311.044
where: short stacking energy: -125.366
Base-Backbone interact. energy: -0.355
local terms energy: -145.412182
where:
bonds (distance) C4'-P energy: -22.390
bonds (distance) P-C4' energy: -34.808
flat angles C4'-P-C4' energy: -31.408
flat angles P-C4'-P energy: -18.154
tors. eta vs tors. theta energy: -38.653
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: 9, replica: 3
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -465.012573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.012573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.612163 (E_RNA)
where:
Base-Base interactions energy: -315.498
where: short stacking energy: -123.470
Base-Backbone interact. energy: -0.100
local terms energy: -150.014201
where:
bonds (distance) C4'-P energy: -30.347
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -29.312
flat angles P-C4'-P energy: -21.221
tors. eta vs tors. theta energy: -40.127
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: 457
Temperature: 1.350000
Total energy: -455.890978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.890978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.535218 (E_RNA)
where:
Base-Base interactions energy: -317.607
where: short stacking energy: -126.224
Base-Backbone interact. energy: -0.109
local terms energy: -138.819893
where:
bonds (distance) C4'-P energy: -24.126
bonds (distance) P-C4' energy: -27.421
flat angles C4'-P-C4' energy: -33.523
flat angles P-C4'-P energy: -18.265
tors. eta vs tors. theta energy: -35.485
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -544.204922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.204922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.414671 (E_RNA)
where:
Base-Base interactions energy: -373.944
where: short stacking energy: -158.058
Base-Backbone interact. energy: 0.061
local terms energy: -170.531732
where:
bonds (distance) C4'-P energy: -30.161
bonds (distance) P-C4' energy: -34.333
flat angles C4'-P-C4' energy: -35.549
flat angles P-C4'-P energy: -23.628
tors. eta vs tors. theta energy: -46.861
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: 458
Temperature: 0.950000
Total energy: -545.802443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.802443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.601721 (E_RNA)
where:
Base-Base interactions energy: -375.434
where: short stacking energy: -146.116
Base-Backbone interact. energy: -1.013
local terms energy: -170.154532
where:
bonds (distance) C4'-P energy: -27.787
bonds (distance) P-C4' energy: -29.389
flat angles C4'-P-C4' energy: -38.848
flat angles P-C4'-P energy: -28.720
tors. eta vs tors. theta energy: -45.410
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: 3, replica: 4
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -544.768456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.768456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.235758 (E_RNA)
where:
Base-Base interactions energy: -365.310
where: short stacking energy: -150.970
Base-Backbone interact. energy: -0.149
local terms energy: -179.776907
where:
bonds (distance) C4'-P energy: -39.335
bonds (distance) P-C4' energy: -37.506
flat angles C4'-P-C4' energy: -31.779
flat angles P-C4'-P energy: -29.435
tors. eta vs tors. theta energy: -41.722
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -511.310428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.310428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.639569 (E_RNA)
where:
Base-Base interactions energy: -345.840
where: short stacking energy: -156.766
Base-Backbone interact. energy: -0.027
local terms energy: -166.771831
where:
bonds (distance) C4'-P energy: -24.767
bonds (distance) P-C4' energy: -31.552
flat angles C4'-P-C4' energy: -38.001
flat angles P-C4'-P energy: -28.640
tors. eta vs tors. theta energy: -43.812
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: 458
Temperature: 1.100000
Total energy: -523.882680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.882680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.070919 (E_RNA)
where:
Base-Base interactions energy: -350.773
where: short stacking energy: -153.983
Base-Backbone interact. energy: -0.118
local terms energy: -174.179984
where:
bonds (distance) C4'-P energy: -24.400
bonds (distance) P-C4' energy: -38.557
flat angles C4'-P-C4' energy: -36.235
flat angles P-C4'-P energy: -26.219
tors. eta vs tors. theta energy: -48.769
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: 6, replica: 7
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -505.466176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.466176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.288990 (E_RNA)
where:
Base-Base interactions energy: -339.143
where: short stacking energy: -144.253
Base-Backbone interact. energy: -0.574
local terms energy: -168.572428
where:
bonds (distance) C4'-P energy: -32.087
bonds (distance) P-C4' energy: -33.344
flat angles C4'-P-C4' energy: -34.363
flat angles P-C4'-P energy: -28.327
tors. eta vs tors. theta energy: -40.451
Dist. restrs. and SS energy: 2.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -482.758506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.758506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.383247 (E_RNA)
where:
Base-Base interactions energy: -324.135
where: short stacking energy: -145.900
Base-Backbone interact. energy: -0.279
local terms energy: -158.968943
where:
bonds (distance) C4'-P energy: -31.048
bonds (distance) P-C4' energy: -27.959
flat angles C4'-P-C4' energy: -32.991
flat angles P-C4'-P energy: -24.463
tors. eta vs tors. theta energy: -42.507
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: 9
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -465.171974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.171974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.942635 (E_RNA)
where:
Base-Base interactions energy: -330.151
where: short stacking energy: -130.365
Base-Backbone interact. energy: -0.846
local terms energy: -134.946335
where:
bonds (distance) C4'-P energy: -28.216
bonds (distance) P-C4' energy: -22.928
flat angles C4'-P-C4' energy: -31.496
flat angles P-C4'-P energy: -17.117
tors. eta vs tors. theta energy: -35.190
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -461.510137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.510137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.540456 (E_RNA)
where:
Base-Base interactions energy: -319.781
where: short stacking energy: -129.941
Base-Backbone interact. energy: -0.392
local terms energy: -142.367561
where:
bonds (distance) C4'-P energy: -28.841
bonds (distance) P-C4' energy: -28.276
flat angles C4'-P-C4' energy: -36.231
flat angles P-C4'-P energy: -15.812
tors. eta vs tors. theta energy: -33.207
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: 10, replica: 3
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -449.817358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.817358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.243985 (E_RNA)
where:
Base-Base interactions energy: -310.799
where: short stacking energy: -120.050
Base-Backbone interact. energy: 0.250
local terms energy: -139.695859
where:
bonds (distance) C4'-P energy: -30.990
bonds (distance) P-C4' energy: -29.296
flat angles C4'-P-C4' energy: -29.451
flat angles P-C4'-P energy: -20.749
tors. eta vs tors. theta energy: -29.210
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: 1, replica: 10
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -554.809052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.809052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.406163 (E_RNA)
where:
Base-Base interactions energy: -387.029
where: short stacking energy: -161.748
Base-Backbone interact. energy: -1.558
local terms energy: -166.819492
where:
bonds (distance) C4'-P energy: -29.296
bonds (distance) P-C4' energy: -30.572
flat angles C4'-P-C4' energy: -34.530
flat angles P-C4'-P energy: -24.867
tors. eta vs tors. theta energy: -47.556
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: 2, replica: 5
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -571.246263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.246263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.611194 (E_RNA)
where:
Base-Base interactions energy: -397.121
where: short stacking energy: -159.149
Base-Backbone interact. energy: -1.022
local terms energy: -173.467616
where:
bonds (distance) C4'-P energy: -36.083
bonds (distance) P-C4' energy: -31.909
flat angles C4'-P-C4' energy: -36.707
flat angles P-C4'-P energy: -17.041
tors. eta vs tors. theta energy: -51.728
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -537.266647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.266647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.937909 (E_RNA)
where:
Base-Base interactions energy: -374.074
where: short stacking energy: -137.812
Base-Backbone interact. energy: 1.014
local terms energy: -164.877943
where:
bonds (distance) C4'-P energy: -34.062
bonds (distance) P-C4' energy: -34.230
flat angles C4'-P-C4' energy: -31.418
flat angles P-C4'-P energy: -23.737
tors. eta vs tors. theta energy: -41.430
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: 459
Temperature: 1.050000
Total energy: -507.761527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.761527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.774613 (E_RNA)
where:
Base-Base interactions energy: -343.433
where: short stacking energy: -135.439
Base-Backbone interact. energy: -0.139
local terms energy: -165.202351
where:
bonds (distance) C4'-P energy: -32.405
bonds (distance) P-C4' energy: -30.686
flat angles C4'-P-C4' energy: -28.708
flat angles P-C4'-P energy: -25.817
tors. eta vs tors. theta energy: -47.586
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: 5, replica: 6
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -482.254689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.254689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.577466 (E_RNA)
where:
Base-Base interactions energy: -333.882
where: short stacking energy: -144.920
Base-Backbone interact. energy: -0.313
local terms energy: -148.382698
where:
bonds (distance) C4'-P energy: -32.326
bonds (distance) P-C4' energy: -32.535
flat angles C4'-P-C4' energy: -27.417
flat angles P-C4'-P energy: -17.849
tors. eta vs tors. theta energy: -38.256
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -484.277412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.277412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.696630 (E_RNA)
where:
Base-Base interactions energy: -319.108
where: short stacking energy: -127.831
Base-Backbone interact. energy: 0.855
local terms energy: -166.443735
where:
bonds (distance) C4'-P energy: -34.128
bonds (distance) P-C4' energy: -31.757
flat angles C4'-P-C4' energy: -35.740
flat angles P-C4'-P energy: -23.643
tors. eta vs tors. theta energy: -41.175
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -463.676273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.676273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.792869 (E_RNA)
where:
Base-Base interactions energy: -312.318
where: short stacking energy: -137.900
Base-Backbone interact. energy: 0.412
local terms energy: -153.886593
where:
bonds (distance) C4'-P energy: -31.692
bonds (distance) P-C4' energy: -23.198
flat angles C4'-P-C4' energy: -35.623
flat angles P-C4'-P energy: -24.401
tors. eta vs tors. theta energy: -38.973
Dist. restrs. and SS energy: 2.117 (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: 9
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -476.603381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.603381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.117116 (E_RNA)
where:
Base-Base interactions energy: -318.385
where: short stacking energy: -131.397
Base-Backbone interact. energy: 0.458
local terms energy: -159.190175
where:
bonds (distance) C4'-P energy: -33.152
bonds (distance) P-C4' energy: -35.804
flat angles C4'-P-C4' energy: -30.470
flat angles P-C4'-P energy: -17.717
tors. eta vs tors. theta energy: -42.048
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: 1
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -446.097081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.097081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.803937 (E_RNA)
where:
Base-Base interactions energy: -318.252
where: short stacking energy: -122.139
Base-Backbone interact. energy: -0.392
local terms energy: -128.160132
where:
bonds (distance) C4'-P energy: -24.460
bonds (distance) P-C4' energy: -23.655
flat angles C4'-P-C4' energy: -25.519
flat angles P-C4'-P energy: -20.209
tors. eta vs tors. theta energy: -34.316
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -427.635366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.635366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.355062 (E_RNA)
where:
Base-Base interactions energy: -296.613
where: short stacking energy: -127.215
Base-Backbone interact. energy: -0.672
local terms energy: -132.069610
where:
bonds (distance) C4'-P energy: -17.986
bonds (distance) P-C4' energy: -24.569
flat angles C4'-P-C4' energy: -35.025
flat angles P-C4'-P energy: -20.292
tors. eta vs tors. theta energy: -34.198
Dist. restrs. and SS energy: 1.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -579.501545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.501545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.872201 (E_RNA)
where:
Base-Base interactions energy: -397.361
where: short stacking energy: -165.171
Base-Backbone interact. energy: -0.510
local terms energy: -182.000619
where:
bonds (distance) C4'-P energy: -39.150
bonds (distance) P-C4' energy: -35.894
flat angles C4'-P-C4' energy: -35.860
flat angles P-C4'-P energy: -24.771
tors. eta vs tors. theta energy: -46.326
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: 5
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -531.241958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.241958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.007445 (E_RNA)
where:
Base-Base interactions energy: -377.683
where: short stacking energy: -156.894
Base-Backbone interact. energy: 0.099
local terms energy: -154.424062
where:
bonds (distance) C4'-P energy: -29.092
bonds (distance) P-C4' energy: -28.499
flat angles C4'-P-C4' energy: -34.951
flat angles P-C4'-P energy: -17.792
tors. eta vs tors. theta energy: -44.091
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: 3, replica: 4
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -548.487887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.487887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.116962 (E_RNA)
where:
Base-Base interactions energy: -379.020
where: short stacking energy: -157.090
Base-Backbone interact. energy: -0.470
local terms energy: -169.626985
where:
bonds (distance) C4'-P energy: -35.573
bonds (distance) P-C4' energy: -32.570
flat angles C4'-P-C4' energy: -34.649
flat angles P-C4'-P energy: -21.607
tors. eta vs tors. theta energy: -45.228
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: 4, replica: 2
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -498.718831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.718831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.312873 (E_RNA)
where:
Base-Base interactions energy: -334.371
where: short stacking energy: -131.065
Base-Backbone interact. energy: -1.286
local terms energy: -163.655632
where:
bonds (distance) C4'-P energy: -30.008
bonds (distance) P-C4' energy: -36.191
flat angles C4'-P-C4' energy: -32.612
flat angles P-C4'-P energy: -22.918
tors. eta vs tors. theta energy: -41.927
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -507.696858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.696858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.440592 (E_RNA)
where:
Base-Base interactions energy: -346.818
where: short stacking energy: -141.239
Base-Backbone interact. energy: -0.359
local terms energy: -161.264078
where:
bonds (distance) C4'-P energy: -33.170
bonds (distance) P-C4' energy: -26.759
flat angles C4'-P-C4' energy: -34.782
flat angles P-C4'-P energy: -22.914
tors. eta vs tors. theta energy: -43.639
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: 6, replica: 6
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -484.662709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.662709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.479123 (E_RNA)
where:
Base-Base interactions energy: -332.653
where: short stacking energy: -140.512
Base-Backbone interact. energy: -0.148
local terms energy: -152.678633
where:
bonds (distance) C4'-P energy: -30.841
bonds (distance) P-C4' energy: -31.073
flat angles C4'-P-C4' energy: -31.877
flat angles P-C4'-P energy: -18.883
tors. eta vs tors. theta energy: -40.004
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -470.433359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.433359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.729164 (E_RNA)
where:
Base-Base interactions energy: -324.255
where: short stacking energy: -130.858
Base-Backbone interact. energy: -0.634
local terms energy: -145.840706
where:
bonds (distance) C4'-P energy: -29.231
bonds (distance) P-C4' energy: -30.822
flat angles C4'-P-C4' energy: -31.187
flat angles P-C4'-P energy: -17.417
tors. eta vs tors. theta energy: -37.184
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: 9
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -466.782366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.782366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.741830 (E_RNA)
where:
Base-Base interactions energy: -324.614
where: short stacking energy: -126.460
Base-Backbone interact. energy: -0.634
local terms energy: -142.494553
where:
bonds (distance) C4'-P energy: -25.475
bonds (distance) P-C4' energy: -22.942
flat angles C4'-P-C4' energy: -33.229
flat angles P-C4'-P energy: -23.583
tors. eta vs tors. theta energy: -37.265
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -449.393424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.393424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.970079 (E_RNA)
where:
Base-Base interactions energy: -305.205
where: short stacking energy: -112.530
Base-Backbone interact. energy: -0.796
local terms energy: -144.968738
where:
bonds (distance) C4'-P energy: -27.682
bonds (distance) P-C4' energy: -32.812
flat angles C4'-P-C4' energy: -30.242
flat angles P-C4'-P energy: -17.222
tors. eta vs tors. theta energy: -37.011
Dist. restrs. and SS energy: 1.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -422.230108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.230108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.906177 (E_RNA)
where:
Base-Base interactions energy: -293.039
where: short stacking energy: -109.291
Base-Backbone interact. energy: -0.125
local terms energy: -130.742352
where:
bonds (distance) C4'-P energy: -31.056
bonds (distance) P-C4' energy: -32.051
flat angles C4'-P-C4' energy: -27.623
flat angles P-C4'-P energy: -11.352
tors. eta vs tors. theta energy: -28.659
Dist. restrs. and SS energy: 1.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -555.929953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.929953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.096773 (E_RNA)
where:
Base-Base interactions energy: -387.155
where: short stacking energy: -158.193
Base-Backbone interact. energy: -1.000
local terms energy: -167.942468
where:
bonds (distance) C4'-P energy: -33.548
bonds (distance) P-C4' energy: -32.839
flat angles C4'-P-C4' energy: -32.769
flat angles P-C4'-P energy: -22.354
tors. eta vs tors. theta energy: -46.432
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -552.819380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.819380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.303715 (E_RNA)
where:
Base-Base interactions energy: -372.413
where: short stacking energy: -159.508
Base-Backbone interact. energy: -0.672
local terms energy: -180.219309
where:
bonds (distance) C4'-P energy: -36.164
bonds (distance) P-C4' energy: -31.496
flat angles C4'-P-C4' energy: -37.047
flat angles P-C4'-P energy: -27.527
tors. eta vs tors. theta energy: -47.986
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: 5
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -539.695416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.695416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.870717 (E_RNA)
where:
Base-Base interactions energy: -373.539
where: short stacking energy: -150.234
Base-Backbone interact. energy: -0.632
local terms energy: -165.699820
where:
bonds (distance) C4'-P energy: -31.893
bonds (distance) P-C4' energy: -33.107
flat angles C4'-P-C4' energy: -37.620
flat angles P-C4'-P energy: -25.787
tors. eta vs tors. theta energy: -37.293
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -521.523147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.523147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.389185 (E_RNA)
where:
Base-Base interactions energy: -354.474
where: short stacking energy: -140.858
Base-Backbone interact. energy: -1.005
local terms energy: -166.910823
where:
bonds (distance) C4'-P energy: -31.932
bonds (distance) P-C4' energy: -28.528
flat angles C4'-P-C4' energy: -37.459
flat angles P-C4'-P energy: -27.806
tors. eta vs tors. theta energy: -41.186
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -513.903944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.903944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.314258 (E_RNA)
where:
Base-Base interactions energy: -355.633
where: short stacking energy: -147.128
Base-Backbone interact. energy: -0.922
local terms energy: -157.759306
where:
bonds (distance) C4'-P energy: -25.346
bonds (distance) P-C4' energy: -30.537
flat angles C4'-P-C4' energy: -34.771
flat angles P-C4'-P energy: -19.682
tors. eta vs tors. theta energy: -47.423
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: 6
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -484.386269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.386269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.088352 (E_RNA)
where:
Base-Base interactions energy: -340.189
where: short stacking energy: -138.453
Base-Backbone interact. energy: -0.664
local terms energy: -144.235525
where:
bonds (distance) C4'-P energy: -27.144
bonds (distance) P-C4' energy: -33.130
flat angles C4'-P-C4' energy: -28.008
flat angles P-C4'-P energy: -15.700
tors. eta vs tors. theta energy: -40.253
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -473.670224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.670224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.829409 (E_RNA)
where:
Base-Base interactions energy: -322.316
where: short stacking energy: -131.597
Base-Backbone interact. energy: -0.082
local terms energy: -152.431824
where:
bonds (distance) C4'-P energy: -29.890
bonds (distance) P-C4' energy: -31.160
flat angles C4'-P-C4' energy: -27.401
flat angles P-C4'-P energy: -23.470
tors. eta vs tors. theta energy: -40.511
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: 8, replica: 9
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -463.630827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.630827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.969826 (E_RNA)
where:
Base-Base interactions energy: -318.263
where: short stacking energy: -107.339
Base-Backbone interact. energy: -0.446
local terms energy: -146.260660
where:
bonds (distance) C4'-P energy: -28.592
bonds (distance) P-C4' energy: -35.548
flat angles C4'-P-C4' energy: -27.085
flat angles P-C4'-P energy: -22.409
tors. eta vs tors. theta energy: -32.627
Dist. restrs. and SS energy: 1.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -447.571969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.571969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.346152 (E_RNA)
where:
Base-Base interactions energy: -310.617
where: short stacking energy: -121.111
Base-Backbone interact. energy: 0.206
local terms energy: -137.934675
where:
bonds (distance) C4'-P energy: -34.956
bonds (distance) P-C4' energy: -20.934
flat angles C4'-P-C4' energy: -27.987
flat angles P-C4'-P energy: -17.616
tors. eta vs tors. theta energy: -36.441
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -422.157107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.157107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.957893 (E_RNA)
where:
Base-Base interactions energy: -311.193
where: short stacking energy: -117.091
Base-Backbone interact. energy: -0.246
local terms energy: -111.519050
where:
bonds (distance) C4'-P energy: -24.603
bonds (distance) P-C4' energy: -22.739
flat angles C4'-P-C4' energy: -21.371
flat angles P-C4'-P energy: -11.926
tors. eta vs tors. theta energy: -30.881
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -559.105517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.105517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.519189 (E_RNA)
where:
Base-Base interactions energy: -375.664
where: short stacking energy: -158.933
Base-Backbone interact. energy: -1.037
local terms energy: -182.818496
where:
bonds (distance) C4'-P energy: -36.438
bonds (distance) P-C4' energy: -30.663
flat angles C4'-P-C4' energy: -39.052
flat angles P-C4'-P energy: -25.734
tors. eta vs tors. theta energy: -50.932
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -548.811819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.811819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.272780 (E_RNA)
where:
Base-Base interactions energy: -387.346
where: short stacking energy: -153.182
Base-Backbone interact. energy: 0.577
local terms energy: -162.503779
where:
bonds (distance) C4'-P energy: -23.919
bonds (distance) P-C4' energy: -30.419
flat angles C4'-P-C4' energy: -36.809
flat angles P-C4'-P energy: -24.266
tors. eta vs tors. theta energy: -47.092
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: 5
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -510.919254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.919254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.161208 (E_RNA)
where:
Base-Base interactions energy: -355.853
where: short stacking energy: -139.716
Base-Backbone interact. energy: -0.660
local terms energy: -154.648545
where:
bonds (distance) C4'-P energy: -27.739
bonds (distance) P-C4' energy: -37.788
flat angles C4'-P-C4' energy: -31.616
flat angles P-C4'-P energy: -18.793
tors. eta vs tors. theta energy: -38.712
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: 462
Temperature: 1.050000
Total energy: -513.208598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.208598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.756805 (E_RNA)
where:
Base-Base interactions energy: -345.838
where: short stacking energy: -130.389
Base-Backbone interact. energy: -1.006
local terms energy: -166.912259
where:
bonds (distance) C4'-P energy: -35.894
bonds (distance) P-C4' energy: -28.971
flat angles C4'-P-C4' energy: -34.435
flat angles P-C4'-P energy: -20.965
tors. eta vs tors. theta energy: -46.647
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: 6
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -485.329700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.329700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.736397 (E_RNA)
where:
Base-Base interactions energy: -329.696
where: short stacking energy: -132.557
Base-Backbone interact. energy: -0.075
local terms energy: -155.965117
where:
bonds (distance) C4'-P energy: -27.102
bonds (distance) P-C4' energy: -27.110
flat angles C4'-P-C4' energy: -32.122
flat angles P-C4'-P energy: -26.816
tors. eta vs tors. theta energy: -42.816
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -496.531719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.531719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.227604 (E_RNA)
where:
Base-Base interactions energy: -332.174
where: short stacking energy: -138.643
Base-Backbone interact. energy: -0.715
local terms energy: -165.337871
where:
bonds (distance) C4'-P energy: -31.257
bonds (distance) P-C4' energy: -31.861
flat angles C4'-P-C4' energy: -39.219
flat angles P-C4'-P energy: -20.707
tors. eta vs tors. theta energy: -42.294
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: 7, replica: 7
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -489.475178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.475178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.073624 (E_RNA)
where:
Base-Base interactions energy: -330.905
where: short stacking energy: -134.342
Base-Backbone interact. energy: 0.045
local terms energy: -159.213168
where:
bonds (distance) C4'-P energy: -35.019
bonds (distance) P-C4' energy: -34.356
flat angles C4'-P-C4' energy: -31.064
flat angles P-C4'-P energy: -17.359
tors. eta vs tors. theta energy: -41.416
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: 8, replica: 9
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -468.606305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.606305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.185029 (E_RNA)
where:
Base-Base interactions energy: -322.298
where: short stacking energy: -128.770
Base-Backbone interact. energy: -0.040
local terms energy: -146.846824
where:
bonds (distance) C4'-P energy: -27.545
bonds (distance) P-C4' energy: -33.728
flat angles C4'-P-C4' energy: -31.142
flat angles P-C4'-P energy: -14.476
tors. eta vs tors. theta energy: -39.956
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -441.546896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.546896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.250751 (E_RNA)
where:
Base-Base interactions energy: -304.823
where: short stacking energy: -110.621
Base-Backbone interact. energy: -0.528
local terms energy: -136.900002
where:
bonds (distance) C4'-P energy: -33.138
bonds (distance) P-C4' energy: -24.776
flat angles C4'-P-C4' energy: -29.404
flat angles P-C4'-P energy: -21.876
tors. eta vs tors. theta energy: -27.707
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: 3
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -432.245194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.245194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.727167 (E_RNA)
where:
Base-Base interactions energy: -314.755
where: short stacking energy: -121.695
Base-Backbone interact. energy: -0.226
local terms energy: -117.745452
where:
bonds (distance) C4'-P energy: -21.608
bonds (distance) P-C4' energy: -22.806
flat angles C4'-P-C4' energy: -25.684
flat angles P-C4'-P energy: -16.998
tors. eta vs tors. theta energy: -30.649
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -559.757870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.757870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.090843 (E_RNA)
where:
Base-Base interactions energy: -388.063
where: short stacking energy: -160.041
Base-Backbone interact. energy: -0.213
local terms energy: -171.814677
where:
bonds (distance) C4'-P energy: -28.774
bonds (distance) P-C4' energy: -34.718
flat angles C4'-P-C4' energy: -39.930
flat angles P-C4'-P energy: -25.530
tors. eta vs tors. theta energy: -42.863
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -541.793003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.793003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.229168 (E_RNA)
where:
Base-Base interactions energy: -372.342
where: short stacking energy: -157.927
Base-Backbone interact. energy: -0.601
local terms energy: -169.285432
where:
bonds (distance) C4'-P energy: -37.655
bonds (distance) P-C4' energy: -34.344
flat angles C4'-P-C4' energy: -35.273
flat angles P-C4'-P energy: -16.616
tors. eta vs tors. theta energy: -45.398
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: 3, replica: 10
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -535.297668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.297668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.416023 (E_RNA)
where:
Base-Base interactions energy: -367.765
where: short stacking energy: -151.140
Base-Backbone interact. energy: -0.131
local terms energy: -168.519915
where:
bonds (distance) C4'-P energy: -28.671
bonds (distance) P-C4' energy: -35.637
flat angles C4'-P-C4' energy: -32.511
flat angles P-C4'-P energy: -26.429
tors. eta vs tors. theta energy: -45.273
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -504.940098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.940098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.799633 (E_RNA)
where:
Base-Base interactions energy: -342.512
where: short stacking energy: -148.546
Base-Backbone interact. energy: -0.025
local terms energy: -163.262984
where:
bonds (distance) C4'-P energy: -28.075
bonds (distance) P-C4' energy: -28.032
flat angles C4'-P-C4' energy: -39.570
flat angles P-C4'-P energy: -22.338
tors. eta vs tors. theta energy: -45.249
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: 5, replica: 2
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -511.395890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.395890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.216629 (E_RNA)
where:
Base-Base interactions energy: -344.296
where: short stacking energy: -141.549
Base-Backbone interact. energy: 0.601
local terms energy: -168.521748
where:
bonds (distance) C4'-P energy: -35.241
bonds (distance) P-C4' energy: -30.875
flat angles C4'-P-C4' energy: -37.061
flat angles P-C4'-P energy: -23.152
tors. eta vs tors. theta energy: -42.193
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -475.797326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.797326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.906003 (E_RNA)
where:
Base-Base interactions energy: -314.268
where: short stacking energy: -116.783
Base-Backbone interact. energy: -0.650
local terms energy: -161.988616
where:
bonds (distance) C4'-P energy: -37.892
bonds (distance) P-C4' energy: -28.650
flat angles C4'-P-C4' energy: -31.699
flat angles P-C4'-P energy: -26.618
tors. eta vs tors. theta energy: -37.131
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -476.910060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.910060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.746031 (E_RNA)
where:
Base-Base interactions energy: -332.240
where: short stacking energy: -129.937
Base-Backbone interact. energy: 0.798
local terms energy: -146.303700
where:
bonds (distance) C4'-P energy: -30.547
bonds (distance) P-C4' energy: -29.087
flat angles C4'-P-C4' energy: -28.380
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -35.214
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: 8, replica: 9
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -468.637253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.637253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.749232 (E_RNA)
where:
Base-Base interactions energy: -326.833
where: short stacking energy: -136.570
Base-Backbone interact. energy: -0.274
local terms energy: -142.642834
where:
bonds (distance) C4'-P energy: -24.652
bonds (distance) P-C4' energy: -23.031
flat angles C4'-P-C4' energy: -34.020
flat angles P-C4'-P energy: -18.837
tors. eta vs tors. theta energy: -42.103
Dist. restrs. and SS energy: 1.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -439.880758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.880758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.600622 (E_RNA)
where:
Base-Base interactions energy: -292.161
where: short stacking energy: -129.199
Base-Backbone interact. energy: -1.063
local terms energy: -147.376634
where:
bonds (distance) C4'-P energy: -25.437
bonds (distance) P-C4' energy: -30.705
flat angles C4'-P-C4' energy: -37.302
flat angles P-C4'-P energy: -18.875
tors. eta vs tors. theta energy: -35.058
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: 3
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -423.798495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.798495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.155189 (E_RNA)
where:
Base-Base interactions energy: -302.848
where: short stacking energy: -109.273
Base-Backbone interact. energy: 2.107
local terms energy: -123.414126
where:
bonds (distance) C4'-P energy: -30.854
bonds (distance) P-C4' energy: -20.928
flat angles C4'-P-C4' energy: -25.859
flat angles P-C4'-P energy: -14.751
tors. eta vs tors. theta energy: -31.023
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: 1, replica: 5
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -563.919324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.919324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.344044 (E_RNA)
where:
Base-Base interactions energy: -385.325
where: short stacking energy: -155.286
Base-Backbone interact. energy: -0.288
local terms energy: -178.731288
where:
bonds (distance) C4'-P energy: -36.766
bonds (distance) P-C4' energy: -34.204
flat angles C4'-P-C4' energy: -37.761
flat angles P-C4'-P energy: -22.555
tors. eta vs tors. theta energy: -47.446
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: 4
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -553.799087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.799087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.385722 (E_RNA)
where:
Base-Base interactions energy: -377.761
where: short stacking energy: -165.538
Base-Backbone interact. energy: -0.315
local terms energy: -176.309648
where:
bonds (distance) C4'-P energy: -35.428
bonds (distance) P-C4' energy: -29.146
flat angles C4'-P-C4' energy: -36.418
flat angles P-C4'-P energy: -26.435
tors. eta vs tors. theta energy: -48.884
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: 3, replica: 6
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -521.544224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.544224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.523670 (E_RNA)
where:
Base-Base interactions energy: -339.532
where: short stacking energy: -152.289
Base-Backbone interact. energy: 0.438
local terms energy: -183.429540
where:
bonds (distance) C4'-P energy: -29.421
bonds (distance) P-C4' energy: -33.770
flat angles C4'-P-C4' energy: -39.535
flat angles P-C4'-P energy: -27.797
tors. eta vs tors. theta energy: -52.907
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: 4, replica: 10
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -523.768172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.768172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.138331 (E_RNA)
where:
Base-Base interactions energy: -362.711
where: short stacking energy: -152.470
Base-Backbone interact. energy: 1.884
local terms energy: -163.310678
where:
bonds (distance) C4'-P energy: -36.756
bonds (distance) P-C4' energy: -21.948
flat angles C4'-P-C4' energy: -38.314
flat angles P-C4'-P energy: -25.566
tors. eta vs tors. theta energy: -40.726
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -518.873931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.873931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.174441 (E_RNA)
where:
Base-Base interactions energy: -355.593
where: short stacking energy: -149.977
Base-Backbone interact. energy: -0.570
local terms energy: -163.011335
where:
bonds (distance) C4'-P energy: -27.691
bonds (distance) P-C4' energy: -24.694
flat angles C4'-P-C4' energy: -35.661
flat angles P-C4'-P energy: -26.776
tors. eta vs tors. theta energy: -48.189
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -479.511676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.511676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.305382 (E_RNA)
where:
Base-Base interactions energy: -329.670
where: short stacking energy: -129.559
Base-Backbone interact. energy: -0.031
local terms energy: -150.604426
where:
bonds (distance) C4'-P energy: -27.683
bonds (distance) P-C4' energy: -33.714
flat angles C4'-P-C4' energy: -26.907
flat angles P-C4'-P energy: -26.785
tors. eta vs tors. theta energy: -35.516
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: 8
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -469.649094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.649094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.381718 (E_RNA)
where:
Base-Base interactions energy: -324.256
where: short stacking energy: -121.649
Base-Backbone interact. energy: -0.606
local terms energy: -145.519258
where:
bonds (distance) C4'-P energy: -32.117
bonds (distance) P-C4' energy: -29.515
flat angles C4'-P-C4' energy: -29.971
flat angles P-C4'-P energy: -20.034
tors. eta vs tors. theta energy: -33.883
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -465.995805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.995805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.628368 (E_RNA)
where:
Base-Base interactions energy: -325.694
where: short stacking energy: -123.550
Base-Backbone interact. energy: 0.055
local terms energy: -140.988583
where:
bonds (distance) C4'-P energy: -34.062
bonds (distance) P-C4' energy: -23.045
flat angles C4'-P-C4' energy: -26.269
flat angles P-C4'-P energy: -20.648
tors. eta vs tors. theta energy: -36.964
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -444.297280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.297280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.209813 (E_RNA)
where:
Base-Base interactions energy: -310.516
where: short stacking energy: -122.314
Base-Backbone interact. energy: -0.462
local terms energy: -134.231450
where:
bonds (distance) C4'-P energy: -29.605
bonds (distance) P-C4' energy: -28.501
flat angles C4'-P-C4' energy: -26.315
flat angles P-C4'-P energy: -15.388
tors. eta vs tors. theta energy: -34.423
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -453.323276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.323276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.131994 (E_RNA)
where:
Base-Base interactions energy: -321.734
where: short stacking energy: -129.601
Base-Backbone interact. energy: -0.954
local terms energy: -131.444356
where:
bonds (distance) C4'-P energy: -28.016
bonds (distance) P-C4' energy: -23.761
flat angles C4'-P-C4' energy: -31.598
flat angles P-C4'-P energy: -15.239
tors. eta vs tors. theta energy: -32.831
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -563.264676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.264676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.576306 (E_RNA)
where:
Base-Base interactions energy: -380.154
where: short stacking energy: -160.393
Base-Backbone interact. energy: -0.121
local terms energy: -183.300957
where:
bonds (distance) C4'-P energy: -31.553
bonds (distance) P-C4' energy: -34.086
flat angles C4'-P-C4' energy: -41.605
flat angles P-C4'-P energy: -28.385
tors. eta vs tors. theta energy: -47.672
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -553.630283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.630283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.508801 (E_RNA)
where:
Base-Base interactions energy: -376.228
where: short stacking energy: -157.214
Base-Backbone interact. energy: -0.603
local terms energy: -177.678307
where:
bonds (distance) C4'-P energy: -30.339
bonds (distance) P-C4' energy: -37.155
flat angles C4'-P-C4' energy: -36.807
flat angles P-C4'-P energy: -23.339
tors. eta vs tors. theta energy: -50.038
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: 6
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -520.922343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.922343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.978525 (E_RNA)
where:
Base-Base interactions energy: -358.162
where: short stacking energy: -145.763
Base-Backbone interact. energy: -0.905
local terms energy: -162.911346
where:
bonds (distance) C4'-P energy: -30.820
bonds (distance) P-C4' energy: -27.670
flat angles C4'-P-C4' energy: -36.976
flat angles P-C4'-P energy: -22.592
tors. eta vs tors. theta energy: -44.854
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: 4, replica: 10
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -514.712540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.712540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.921687 (E_RNA)
where:
Base-Base interactions energy: -358.708
where: short stacking energy: -148.128
Base-Backbone interact. energy: -0.495
local terms energy: -155.717856
where:
bonds (distance) C4'-P energy: -25.844
bonds (distance) P-C4' energy: -31.194
flat angles C4'-P-C4' energy: -32.537
flat angles P-C4'-P energy: -21.441
tors. eta vs tors. theta energy: -44.702
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -505.839012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.839012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.152999 (E_RNA)
where:
Base-Base interactions energy: -336.234
where: short stacking energy: -139.160
Base-Backbone interact. energy: -0.572
local terms energy: -169.346962
where:
bonds (distance) C4'-P energy: -37.162
bonds (distance) P-C4' energy: -35.180
flat angles C4'-P-C4' energy: -37.509
flat angles P-C4'-P energy: -18.153
tors. eta vs tors. theta energy: -41.343
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: 7
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -487.038315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.038315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.657176 (E_RNA)
where:
Base-Base interactions energy: -324.400
where: short stacking energy: -132.901
Base-Backbone interact. energy: -1.501
local terms energy: -161.755968
where:
bonds (distance) C4'-P energy: -35.088
bonds (distance) P-C4' energy: -29.959
flat angles C4'-P-C4' energy: -30.728
flat angles P-C4'-P energy: -25.038
tors. eta vs tors. theta energy: -40.943
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: 7, replica: 8
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -461.523129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.523129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.947086 (E_RNA)
where:
Base-Base interactions energy: -317.130
where: short stacking energy: -137.697
Base-Backbone interact. energy: 0.532
local terms energy: -147.348872
where:
bonds (distance) C4'-P energy: -23.894
bonds (distance) P-C4' energy: -25.134
flat angles C4'-P-C4' energy: -33.804
flat angles P-C4'-P energy: -21.654
tors. eta vs tors. theta energy: -42.863
Dist. restrs. and SS energy: 2.424 (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: 1
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -480.066013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.066013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.823801 (E_RNA)
where:
Base-Base interactions energy: -325.908
where: short stacking energy: -129.630
Base-Backbone interact. energy: -0.660
local terms energy: -155.256148
where:
bonds (distance) C4'-P energy: -33.121
bonds (distance) P-C4' energy: -35.259
flat angles C4'-P-C4' energy: -29.781
flat angles P-C4'-P energy: -14.724
tors. eta vs tors. theta energy: -42.370
Dist. restrs. and SS energy: 1.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -443.436065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.436065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.070028 (E_RNA)
where:
Base-Base interactions energy: -301.123
where: short stacking energy: -121.157
Base-Backbone interact. energy: -1.296
local terms energy: -141.651036
where:
bonds (distance) C4'-P energy: -31.304
bonds (distance) P-C4' energy: -29.295
flat angles C4'-P-C4' energy: -30.422
flat angles P-C4'-P energy: -15.952
tors. eta vs tors. theta energy: -34.678
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -432.643833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.643833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.917356 (E_RNA)
where:
Base-Base interactions energy: -305.385
where: short stacking energy: -117.634
Base-Backbone interact. energy: -0.965
local terms energy: -126.566694
where:
bonds (distance) C4'-P energy: -24.177
bonds (distance) P-C4' energy: -26.908
flat angles C4'-P-C4' energy: -26.546
flat angles P-C4'-P energy: -22.391
tors. eta vs tors. theta energy: -26.544
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -564.592260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.592260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.736489 (E_RNA)
where:
Base-Base interactions energy: -387.376
where: short stacking energy: -161.187
Base-Backbone interact. energy: -0.568
local terms energy: -176.792489
where:
bonds (distance) C4'-P energy: -34.262
bonds (distance) P-C4' energy: -35.320
flat angles C4'-P-C4' energy: -39.583
flat angles P-C4'-P energy: -20.032
tors. eta vs tors. theta energy: -47.596
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -549.346734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.346734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.817996 (E_RNA)
where:
Base-Base interactions energy: -374.817
where: short stacking energy: -146.741
Base-Backbone interact. energy: 0.319
local terms energy: -175.320331
where:
bonds (distance) C4'-P energy: -34.735
bonds (distance) P-C4' energy: -32.548
flat angles C4'-P-C4' energy: -39.199
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -47.025
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: 3, replica: 6
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -524.138450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.138450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.226526 (E_RNA)
where:
Base-Base interactions energy: -355.776
where: short stacking energy: -150.647
Base-Backbone interact. energy: -0.249
local terms energy: -169.200882
where:
bonds (distance) C4'-P energy: -29.457
bonds (distance) P-C4' energy: -35.830
flat angles C4'-P-C4' energy: -26.144
flat angles P-C4'-P energy: -28.576
tors. eta vs tors. theta energy: -49.194
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -523.383176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.383176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.468618 (E_RNA)
where:
Base-Base interactions energy: -363.095
where: short stacking energy: -134.302
Base-Backbone interact. energy: -1.425
local terms energy: -158.948477
where:
bonds (distance) C4'-P energy: -27.242
bonds (distance) P-C4' energy: -30.381
flat angles C4'-P-C4' energy: -37.832
flat angles P-C4'-P energy: -22.075
tors. eta vs tors. theta energy: -41.418
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: 5, replica: 7
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -498.881728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.881728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.223707 (E_RNA)
where:
Base-Base interactions energy: -330.345
where: short stacking energy: -130.139
Base-Backbone interact. energy: 0.467
local terms energy: -169.345423
where:
bonds (distance) C4'-P energy: -31.885
bonds (distance) P-C4' energy: -35.257
flat angles C4'-P-C4' energy: -33.024
flat angles P-C4'-P energy: -25.360
tors. eta vs tors. theta energy: -43.820
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -497.758667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.758667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.563555 (E_RNA)
where:
Base-Base interactions energy: -331.813
where: short stacking energy: -133.381
Base-Backbone interact. energy: -0.312
local terms energy: -166.438533
where:
bonds (distance) C4'-P energy: -32.104
bonds (distance) P-C4' energy: -28.635
flat angles C4'-P-C4' energy: -37.727
flat angles P-C4'-P energy: -24.346
tors. eta vs tors. theta energy: -43.626
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -497.755574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.755574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.415131 (E_RNA)
where:
Base-Base interactions energy: -344.269
where: short stacking energy: -139.980
Base-Backbone interact. energy: 1.505
local terms energy: -155.650734
where:
bonds (distance) C4'-P energy: -31.795
bonds (distance) P-C4' energy: -24.998
flat angles C4'-P-C4' energy: -37.219
flat angles P-C4'-P energy: -22.101
tors. eta vs tors. theta energy: -39.538
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: 8
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -472.441857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.441857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.979560 (E_RNA)
where:
Base-Base interactions energy: -319.211
where: short stacking energy: -131.851
Base-Backbone interact. energy: 0.235
local terms energy: -154.003802
where:
bonds (distance) C4'-P energy: -34.999
bonds (distance) P-C4' energy: -26.801
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -20.416
tors. eta vs tors. theta energy: -39.288
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -451.257832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.257832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.180049 (E_RNA)
where:
Base-Base interactions energy: -303.645
where: short stacking energy: -136.815
Base-Backbone interact. energy: 1.400
local terms energy: -149.934291
where:
bonds (distance) C4'-P energy: -30.364
bonds (distance) P-C4' energy: -30.649
flat angles C4'-P-C4' energy: -33.093
flat angles P-C4'-P energy: -19.527
tors. eta vs tors. theta energy: -36.302
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -433.599360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.599360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.169857 (E_RNA)
where:
Base-Base interactions energy: -306.066
where: short stacking energy: -135.083
Base-Backbone interact. energy: 0.261
local terms energy: -128.364763
where:
bonds (distance) C4'-P energy: -22.220
bonds (distance) P-C4' energy: -25.096
flat angles C4'-P-C4' energy: -26.324
flat angles P-C4'-P energy: -23.141
tors. eta vs tors. theta energy: -31.584
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: 4
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -549.074342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.074342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.310466 (E_RNA)
where:
Base-Base interactions energy: -368.207
where: short stacking energy: -146.538
Base-Backbone interact. energy: -0.752
local terms energy: -180.351526
where:
bonds (distance) C4'-P energy: -38.003
bonds (distance) P-C4' energy: -36.365
flat angles C4'-P-C4' energy: -33.419
flat angles P-C4'-P energy: -28.429
tors. eta vs tors. theta energy: -44.137
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -554.447382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.447382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.935756 (E_RNA)
where:
Base-Base interactions energy: -381.631
where: short stacking energy: -158.362
Base-Backbone interact. energy: -0.216
local terms energy: -173.088592
where:
bonds (distance) C4'-P energy: -32.812
bonds (distance) P-C4' energy: -30.199
flat angles C4'-P-C4' energy: -32.277
flat angles P-C4'-P energy: -28.017
tors. eta vs tors. theta energy: -49.783
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -528.163795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.163795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.801190 (E_RNA)
where:
Base-Base interactions energy: -363.821
where: short stacking energy: -156.247
Base-Backbone interact. energy: -0.042
local terms energy: -164.937495
where:
bonds (distance) C4'-P energy: -29.913
bonds (distance) P-C4' energy: -36.620
flat angles C4'-P-C4' energy: -35.420
flat angles P-C4'-P energy: -19.741
tors. eta vs tors. theta energy: -43.244
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -509.604766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.604766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.671645 (E_RNA)
where:
Base-Base interactions energy: -343.230
where: short stacking energy: -137.723
Base-Backbone interact. energy: 0.170
local terms energy: -166.611708
where:
bonds (distance) C4'-P energy: -31.112
bonds (distance) P-C4' energy: -35.613
flat angles C4'-P-C4' energy: -33.069
flat angles P-C4'-P energy: -26.161
tors. eta vs tors. theta energy: -40.657
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: 5, replica: 10
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -527.014233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.014233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.559573 (E_RNA)
where:
Base-Base interactions energy: -365.768
where: short stacking energy: -147.151
Base-Backbone interact. energy: 0.905
local terms energy: -162.695978
where:
bonds (distance) C4'-P energy: -27.360
bonds (distance) P-C4' energy: -31.726
flat angles C4'-P-C4' energy: -37.295
flat angles P-C4'-P energy: -22.989
tors. eta vs tors. theta energy: -43.326
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: 1
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -488.680492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.680492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.564202 (E_RNA)
where:
Base-Base interactions energy: -346.458
where: short stacking energy: -136.912
Base-Backbone interact. energy: 0.129
local terms energy: -143.235226
where:
bonds (distance) C4'-P energy: -28.354
bonds (distance) P-C4' energy: -22.980
flat angles C4'-P-C4' energy: -27.577
flat angles P-C4'-P energy: -26.297
tors. eta vs tors. theta energy: -38.027
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -475.675312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.675312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.600722 (E_RNA)
where:
Base-Base interactions energy: -330.774
where: short stacking energy: -134.137
Base-Backbone interact. energy: -1.460
local terms energy: -144.366634
where:
bonds (distance) C4'-P energy: -36.611
bonds (distance) P-C4' energy: -28.158
flat angles C4'-P-C4' energy: -27.608
flat angles P-C4'-P energy: -12.841
tors. eta vs tors. theta energy: -39.150
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: 8, replica: 8
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -458.559742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.559742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.973568 (E_RNA)
where:
Base-Base interactions energy: -320.865
where: short stacking energy: -131.649
Base-Backbone interact. energy: -0.240
local terms energy: -138.868365
where:
bonds (distance) C4'-P energy: -29.212
bonds (distance) P-C4' energy: -27.349
flat angles C4'-P-C4' energy: -29.138
flat angles P-C4'-P energy: -19.712
tors. eta vs tors. theta energy: -33.458
Dist. restrs. and SS energy: 1.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -447.071388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.071388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.163628 (E_RNA)
where:
Base-Base interactions energy: -301.556
where: short stacking energy: -114.922
Base-Backbone interact. energy: -0.031
local terms energy: -146.576419
where:
bonds (distance) C4'-P energy: -28.840
bonds (distance) P-C4' energy: -34.237
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -15.577
tors. eta vs tors. theta energy: -36.705
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -433.841294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.841294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.580972 (E_RNA)
where:
Base-Base interactions energy: -305.010
where: short stacking energy: -123.628
Base-Backbone interact. energy: -0.277
local terms energy: -130.293951
where:
bonds (distance) C4'-P energy: -26.960
bonds (distance) P-C4' energy: -15.240
flat angles C4'-P-C4' energy: -32.680
flat angles P-C4'-P energy: -21.215
tors. eta vs tors. theta energy: -34.199
Dist. restrs. and SS energy: 1.740 (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: 5
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -561.217197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.217197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.335399 (E_RNA)
where:
Base-Base interactions energy: -390.477
where: short stacking energy: -161.480
Base-Backbone interact. energy: -1.175
local terms energy: -170.683434
where:
bonds (distance) C4'-P energy: -27.244
bonds (distance) P-C4' energy: -38.994
flat angles C4'-P-C4' energy: -37.111
flat angles P-C4'-P energy: -17.823
tors. eta vs tors. theta energy: -49.511
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: 2, replica: 4
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -545.077736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.077736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.401058 (E_RNA)
where:
Base-Base interactions energy: -380.567
where: short stacking energy: -153.146
Base-Backbone interact. energy: -0.550
local terms energy: -164.284024
where:
bonds (distance) C4'-P energy: -32.553
bonds (distance) P-C4' energy: -26.027
flat angles C4'-P-C4' energy: -35.128
flat angles P-C4'-P energy: -21.260
tors. eta vs tors. theta energy: -49.317
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -523.233623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.233623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.757121 (E_RNA)
where:
Base-Base interactions energy: -355.009
where: short stacking energy: -152.502
Base-Backbone interact. energy: -0.264
local terms energy: -168.483668
where:
bonds (distance) C4'-P energy: -31.134
bonds (distance) P-C4' energy: -28.764
flat angles C4'-P-C4' energy: -36.886
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -48.601
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: 6
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -512.240923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.240923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.813265 (E_RNA)
where:
Base-Base interactions energy: -357.770
where: short stacking energy: -146.098
Base-Backbone interact. energy: -0.376
local terms energy: -154.667410
where:
bonds (distance) C4'-P energy: -35.718
bonds (distance) P-C4' energy: -23.616
flat angles C4'-P-C4' energy: -32.448
flat angles P-C4'-P energy: -19.517
tors. eta vs tors. theta energy: -43.369
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -513.330344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.330344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.838413 (E_RNA)
where:
Base-Base interactions energy: -367.286
where: short stacking energy: -143.928
Base-Backbone interact. energy: 0.459
local terms energy: -147.010895
where:
bonds (distance) C4'-P energy: -25.075
bonds (distance) P-C4' energy: -24.574
flat angles C4'-P-C4' energy: -30.389
flat angles P-C4'-P energy: -23.932
tors. eta vs tors. theta energy: -43.041
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: 1
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -509.742716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.742716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.187172 (E_RNA)
where:
Base-Base interactions energy: -357.481
where: short stacking energy: -141.558
Base-Backbone interact. energy: 3.787
local terms energy: -156.493577
where:
bonds (distance) C4'-P energy: -21.990
bonds (distance) P-C4' energy: -36.288
flat angles C4'-P-C4' energy: -31.169
flat angles P-C4'-P energy: -23.834
tors. eta vs tors. theta energy: -43.214
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: 7, replica: 8
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -458.855019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.855019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.195347 (E_RNA)
where:
Base-Base interactions energy: -322.561
where: short stacking energy: -128.368
Base-Backbone interact. energy: -0.321
local terms energy: -136.313784
where:
bonds (distance) C4'-P energy: -21.429
bonds (distance) P-C4' energy: -26.640
flat angles C4'-P-C4' energy: -27.268
flat angles P-C4'-P energy: -21.769
tors. eta vs tors. theta energy: -39.208
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -482.122020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.122020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.423929 (E_RNA)
where:
Base-Base interactions energy: -337.623
where: short stacking energy: -136.380
Base-Backbone interact. energy: -1.186
local terms energy: -144.614792
where:
bonds (distance) C4'-P energy: -29.797
bonds (distance) P-C4' energy: -28.067
flat angles C4'-P-C4' energy: -32.498
flat angles P-C4'-P energy: -17.240
tors. eta vs tors. theta energy: -37.013
Dist. restrs. and SS energy: 1.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -438.646390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.646390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.264239 (E_RNA)
where:
Base-Base interactions energy: -306.357
where: short stacking energy: -112.927
Base-Backbone interact. energy: -1.398
local terms energy: -131.509140
where:
bonds (distance) C4'-P energy: -30.741
bonds (distance) P-C4' energy: -34.076
flat angles C4'-P-C4' energy: -29.129
flat angles P-C4'-P energy: -12.578
tors. eta vs tors. theta energy: -24.984
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: 3
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -439.593126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.593126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.599209 (E_RNA)
where:
Base-Base interactions energy: -300.083
where: short stacking energy: -114.223
Base-Backbone interact. energy: -0.487
local terms energy: -140.029803
where:
bonds (distance) C4'-P energy: -29.211
bonds (distance) P-C4' energy: -28.712
flat angles C4'-P-C4' energy: -27.308
flat angles P-C4'-P energy: -16.848
tors. eta vs tors. theta energy: -37.951
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -546.806802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.806802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.329894 (E_RNA)
where:
Base-Base interactions energy: -376.536
where: short stacking energy: -138.011
Base-Backbone interact. energy: -1.592
local terms energy: -169.202400
where:
bonds (distance) C4'-P energy: -35.447
bonds (distance) P-C4' energy: -30.979
flat angles C4'-P-C4' energy: -34.581
flat angles P-C4'-P energy: -25.729
tors. eta vs tors. theta energy: -42.466
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: 7
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -518.771059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.771059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.202744 (E_RNA)
where:
Base-Base interactions energy: -360.949
where: short stacking energy: -161.305
Base-Backbone interact. energy: -0.326
local terms energy: -157.927133
where:
bonds (distance) C4'-P energy: -29.664
bonds (distance) P-C4' energy: -31.070
flat angles C4'-P-C4' energy: -35.274
flat angles P-C4'-P energy: -24.108
tors. eta vs tors. theta energy: -37.811
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: 4
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -541.101716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.101716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.666411 (E_RNA)
where:
Base-Base interactions energy: -373.506
where: short stacking energy: -160.706
Base-Backbone interact. energy: -0.515
local terms energy: -167.645054
where:
bonds (distance) C4'-P energy: -29.075
bonds (distance) P-C4' energy: -31.176
flat angles C4'-P-C4' energy: -36.331
flat angles P-C4'-P energy: -22.122
tors. eta vs tors. theta energy: -48.942
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -512.608413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.608413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.841256 (E_RNA)
where:
Base-Base interactions energy: -348.701
where: short stacking energy: -147.067
Base-Backbone interact. energy: -0.275
local terms energy: -163.865791
where:
bonds (distance) C4'-P energy: -26.517
bonds (distance) P-C4' energy: -32.525
flat angles C4'-P-C4' energy: -37.555
flat angles P-C4'-P energy: -21.261
tors. eta vs tors. theta energy: -46.008
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -513.882132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.882132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.466115 (E_RNA)
where:
Base-Base interactions energy: -355.959
where: short stacking energy: -134.854
Base-Backbone interact. energy: -1.738
local terms energy: -156.768450
where:
bonds (distance) C4'-P energy: -29.614
bonds (distance) P-C4' energy: -30.240
flat angles C4'-P-C4' energy: -34.173
flat angles P-C4'-P energy: -20.562
tors. eta vs tors. theta energy: -42.179
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -516.020276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.020276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.080926 (E_RNA)
where:
Base-Base interactions energy: -349.128
where: short stacking energy: -143.122
Base-Backbone interact. energy: -0.598
local terms energy: -167.354440
where:
bonds (distance) C4'-P energy: -28.685
bonds (distance) P-C4' energy: -26.898
flat angles C4'-P-C4' energy: -34.698
flat angles P-C4'-P energy: -28.292
tors. eta vs tors. theta energy: -48.782
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -453.135479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.135479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.331479 (E_RNA)
where:
Base-Base interactions energy: -310.199
where: short stacking energy: -119.858
Base-Backbone interact. energy: -0.521
local terms energy: -142.612394
where:
bonds (distance) C4'-P energy: -24.676
bonds (distance) P-C4' energy: -33.796
flat angles C4'-P-C4' energy: -30.979
flat angles P-C4'-P energy: -21.204
tors. eta vs tors. theta energy: -31.957
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: 2
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -471.024869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.024869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.454100 (E_RNA)
where:
Base-Base interactions energy: -325.083
where: short stacking energy: -128.300
Base-Backbone interact. energy: -0.719
local terms energy: -145.652948
where:
bonds (distance) C4'-P energy: -28.268
bonds (distance) P-C4' energy: -28.926
flat angles C4'-P-C4' energy: -30.087
flat angles P-C4'-P energy: -18.765
tors. eta vs tors. theta energy: -39.606
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: 9, replica: 9
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -439.582790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.582790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.281034 (E_RNA)
where:
Base-Base interactions energy: -306.138
where: short stacking energy: -104.772
Base-Backbone interact. energy: 0.287
local terms energy: -134.430543
where:
bonds (distance) C4'-P energy: -29.954
bonds (distance) P-C4' energy: -30.438
flat angles C4'-P-C4' energy: -27.945
flat angles P-C4'-P energy: -16.644
tors. eta vs tors. theta energy: -29.449
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -440.931945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.931945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.952678 (E_RNA)
where:
Base-Base interactions energy: -306.328
where: short stacking energy: -133.317
Base-Backbone interact. energy: -0.740
local terms energy: -134.884235
where:
bonds (distance) C4'-P energy: -18.973
bonds (distance) P-C4' energy: -26.193
flat angles C4'-P-C4' energy: -27.564
flat angles P-C4'-P energy: -21.742
tors. eta vs tors. theta energy: -40.413
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -559.301661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.301661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.695262 (E_RNA)
where:
Base-Base interactions energy: -380.427
where: short stacking energy: -153.450
Base-Backbone interact. energy: -0.725
local terms energy: -178.543391
where:
bonds (distance) C4'-P energy: -39.419
bonds (distance) P-C4' energy: -32.106
flat angles C4'-P-C4' energy: -37.230
flat angles P-C4'-P energy: -23.016
tors. eta vs tors. theta energy: -46.773
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -527.927206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.927206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.430724 (E_RNA)
where:
Base-Base interactions energy: -359.859
where: short stacking energy: -143.080
Base-Backbone interact. energy: 0.007
local terms energy: -168.578529
where:
bonds (distance) C4'-P energy: -31.504
bonds (distance) P-C4' energy: -29.726
flat angles C4'-P-C4' energy: -37.535
flat angles P-C4'-P energy: -26.194
tors. eta vs tors. theta energy: -43.619
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -520.671903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.671903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.635079 (E_RNA)
where:
Base-Base interactions energy: -355.103
where: short stacking energy: -148.762
Base-Backbone interact. energy: -0.428
local terms energy: -166.103935
where:
bonds (distance) C4'-P energy: -32.631
bonds (distance) P-C4' energy: -31.222
flat angles C4'-P-C4' energy: -34.136
flat angles P-C4'-P energy: -20.688
tors. eta vs tors. theta energy: -47.427
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -521.416084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.416084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.025724 (E_RNA)
where:
Base-Base interactions energy: -355.108
where: short stacking energy: -143.147
Base-Backbone interact. energy: -0.375
local terms energy: -166.542659
where:
bonds (distance) C4'-P energy: -32.721
bonds (distance) P-C4' energy: -33.752
flat angles C4'-P-C4' energy: -31.241
flat angles P-C4'-P energy: -23.413
tors. eta vs tors. theta energy: -45.416
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -500.448198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.448198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.656229 (E_RNA)
where:
Base-Base interactions energy: -353.288
where: short stacking energy: -148.010
Base-Backbone interact. energy: -0.335
local terms energy: -147.032865
where:
bonds (distance) C4'-P energy: -24.945
bonds (distance) P-C4' energy: -17.629
flat angles C4'-P-C4' energy: -34.719
flat angles P-C4'-P energy: -22.815
tors. eta vs tors. theta energy: -46.926
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: 6, replica: 10
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -492.899313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.899313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.989334 (E_RNA)
where:
Base-Base interactions energy: -334.988
where: short stacking energy: -122.659
Base-Backbone interact. energy: -1.259
local terms energy: -157.742375
where:
bonds (distance) C4'-P energy: -38.390
bonds (distance) P-C4' energy: -38.465
flat angles C4'-P-C4' energy: -28.076
flat angles P-C4'-P energy: -20.217
tors. eta vs tors. theta energy: -32.595
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: 7, replica: 2
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -480.892773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.892773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.606380 (E_RNA)
where:
Base-Base interactions energy: -339.074
where: short stacking energy: -136.754
Base-Backbone interact. energy: -1.115
local terms energy: -141.417150
where:
bonds (distance) C4'-P energy: -26.976
bonds (distance) P-C4' energy: -20.832
flat angles C4'-P-C4' energy: -33.352
flat angles P-C4'-P energy: -18.083
tors. eta vs tors. theta energy: -42.175
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: 8, replica: 8
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -444.405111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.405111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.944986 (E_RNA)
where:
Base-Base interactions energy: -309.655
where: short stacking energy: -120.582
Base-Backbone interact. energy: -0.140
local terms energy: -136.150155
where:
bonds (distance) C4'-P energy: -19.204
bonds (distance) P-C4' energy: -34.073
flat angles C4'-P-C4' energy: -27.927
flat angles P-C4'-P energy: -23.761
tors. eta vs tors. theta energy: -31.186
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -456.229526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.229526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.837678 (E_RNA)
where:
Base-Base interactions energy: -325.075
where: short stacking energy: -125.978
Base-Backbone interact. energy: 1.101
local terms energy: -132.863354
where:
bonds (distance) C4'-P energy: -26.355
bonds (distance) P-C4' energy: -18.902
flat angles C4'-P-C4' energy: -31.474
flat angles P-C4'-P energy: -19.782
tors. eta vs tors. theta energy: -36.350
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -428.731401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.731401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.749819 (E_RNA)
where:
Base-Base interactions energy: -296.788
where: short stacking energy: -112.775
Base-Backbone interact. energy: -0.124
local terms energy: -132.837592
where:
bonds (distance) C4'-P energy: -27.025
bonds (distance) P-C4' energy: -30.300
flat angles C4'-P-C4' energy: -27.698
flat angles P-C4'-P energy: -14.598
tors. eta vs tors. theta energy: -33.216
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: 5
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -565.980622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.980622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.536833 (E_RNA)
where:
Base-Base interactions energy: -390.029
where: short stacking energy: -160.047
Base-Backbone interact. energy: -0.560
local terms energy: -175.947695
where:
bonds (distance) C4'-P energy: -33.040
bonds (distance) P-C4' energy: -37.033
flat angles C4'-P-C4' energy: -38.062
flat angles P-C4'-P energy: -20.297
tors. eta vs tors. theta energy: -47.516
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -520.047440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.047440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.832866 (E_RNA)
where:
Base-Base interactions energy: -350.543
where: short stacking energy: -159.893
Base-Backbone interact. energy: -0.321
local terms energy: -169.969188
where:
bonds (distance) C4'-P energy: -34.952
bonds (distance) P-C4' energy: -33.053
flat angles C4'-P-C4' energy: -37.393
flat angles P-C4'-P energy: -23.542
tors. eta vs tors. theta energy: -41.029
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: 6
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -519.003655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.003655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.542905 (E_RNA)
where:
Base-Base interactions energy: -349.373
where: short stacking energy: -145.749
Base-Backbone interact. energy: 0.156
local terms energy: -170.325473
where:
bonds (distance) C4'-P energy: -27.840
bonds (distance) P-C4' energy: -38.952
flat angles C4'-P-C4' energy: -34.296
flat angles P-C4'-P energy: -22.398
tors. eta vs tors. theta energy: -46.840
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -508.704585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.704585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.899277 (E_RNA)
where:
Base-Base interactions energy: -357.393
where: short stacking energy: -144.010
Base-Backbone interact. energy: -0.409
local terms energy: -151.096961
where:
bonds (distance) C4'-P energy: -25.221
bonds (distance) P-C4' energy: -18.086
flat angles C4'-P-C4' energy: -33.382
flat angles P-C4'-P energy: -27.514
tors. eta vs tors. theta energy: -46.893
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -502.306453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.306453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.708211 (E_RNA)
where:
Base-Base interactions energy: -349.332
where: short stacking energy: -138.120
Base-Backbone interact. energy: 0.284
local terms energy: -153.660352
where:
bonds (distance) C4'-P energy: -36.745
bonds (distance) P-C4' energy: -33.248
flat angles C4'-P-C4' energy: -38.839
flat angles P-C4'-P energy: -6.879
tors. eta vs tors. theta energy: -37.949
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: 10
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -508.132156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.132156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.681955 (E_RNA)
where:
Base-Base interactions energy: -355.755
where: short stacking energy: -138.835
Base-Backbone interact. energy: 1.584
local terms energy: -154.510842
where:
bonds (distance) C4'-P energy: -33.527
bonds (distance) P-C4' energy: -27.302
flat angles C4'-P-C4' energy: -29.130
flat angles P-C4'-P energy: -23.312
tors. eta vs tors. theta energy: -41.239
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: 2
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -472.768880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.768880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.103084 (E_RNA)
where:
Base-Base interactions energy: -327.996
where: short stacking energy: -137.286
Base-Backbone interact. energy: 0.258
local terms energy: -145.365249
where:
bonds (distance) C4'-P energy: -27.070
bonds (distance) P-C4' energy: -28.843
flat angles C4'-P-C4' energy: -31.590
flat angles P-C4'-P energy: -18.862
tors. eta vs tors. theta energy: -38.999
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: 8
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -457.517520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.517520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.403797 (E_RNA)
where:
Base-Base interactions energy: -305.598
where: short stacking energy: -130.102
Base-Backbone interact. energy: -0.168
local terms energy: -153.637521
where:
bonds (distance) C4'-P energy: -32.213
bonds (distance) P-C4' energy: -36.177
flat angles C4'-P-C4' energy: -28.265
flat angles P-C4'-P energy: -22.016
tors. eta vs tors. theta energy: -34.967
Dist. restrs. and SS energy: 1.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -466.500821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.500821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.193832 (E_RNA)
where:
Base-Base interactions energy: -321.145
where: short stacking energy: -126.908
Base-Backbone interact. energy: -0.348
local terms energy: -145.700646
where:
bonds (distance) C4'-P energy: -32.862
bonds (distance) P-C4' energy: -28.020
flat angles C4'-P-C4' energy: -27.690
flat angles P-C4'-P energy: -22.483
tors. eta vs tors. theta energy: -34.646
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: 471
Temperature: 1.350000
Total energy: -447.675299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.675299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.098612 (E_RNA)
where:
Base-Base interactions energy: -310.895
where: short stacking energy: -113.744
Base-Backbone interact. energy: -0.778
local terms energy: -136.425248
where:
bonds (distance) C4'-P energy: -27.902
bonds (distance) P-C4' energy: -25.406
flat angles C4'-P-C4' energy: -33.296
flat angles P-C4'-P energy: -10.179
tors. eta vs tors. theta energy: -39.643
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -568.692420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.692420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.929899 (E_RNA)
where:
Base-Base interactions energy: -394.646
where: short stacking energy: -163.914
Base-Backbone interact. energy: -0.315
local terms energy: -173.969243
where:
bonds (distance) C4'-P energy: -25.703
bonds (distance) P-C4' energy: -33.073
flat angles C4'-P-C4' energy: -37.809
flat angles P-C4'-P energy: -28.052
tors. eta vs tors. theta energy: -49.333
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -521.739078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.739078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.027974 (E_RNA)
where:
Base-Base interactions energy: -353.726
where: short stacking energy: -148.338
Base-Backbone interact. energy: -0.302
local terms energy: -168.000044
where:
bonds (distance) C4'-P energy: -26.952
bonds (distance) P-C4' energy: -33.204
flat angles C4'-P-C4' energy: -36.817
flat angles P-C4'-P energy: -28.359
tors. eta vs tors. theta energy: -42.667
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: 472
Temperature: 1.000000
Total energy: -526.202594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.202594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.666262 (E_RNA)
where:
Base-Base interactions energy: -350.372
where: short stacking energy: -155.103
Base-Backbone interact. energy: -0.118
local terms energy: -176.177005
where:
bonds (distance) C4'-P energy: -33.829
bonds (distance) P-C4' energy: -35.636
flat angles C4'-P-C4' energy: -39.092
flat angles P-C4'-P energy: -20.693
tors. eta vs tors. theta energy: -46.927
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -541.167965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.167965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.433245 (E_RNA)
where:
Base-Base interactions energy: -369.665
where: short stacking energy: -146.410
Base-Backbone interact. energy: 1.709
local terms energy: -173.476869
where:
bonds (distance) C4'-P energy: -32.752
bonds (distance) P-C4' energy: -35.624
flat angles C4'-P-C4' energy: -31.579
flat angles P-C4'-P energy: -29.550
tors. eta vs tors. theta energy: -43.971
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -507.078554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.078554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.343882 (E_RNA)
where:
Base-Base interactions energy: -353.020
where: short stacking energy: -139.664
Base-Backbone interact. energy: 2.072
local terms energy: -156.395258
where:
bonds (distance) C4'-P energy: -29.070
bonds (distance) P-C4' energy: -27.502
flat angles C4'-P-C4' energy: -33.309
flat angles P-C4'-P energy: -25.789
tors. eta vs tors. theta energy: -40.724
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -480.869044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.869044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.291021 (E_RNA)
where:
Base-Base interactions energy: -327.786
where: short stacking energy: -133.579
Base-Backbone interact. energy: -0.689
local terms energy: -152.816043
where:
bonds (distance) C4'-P energy: -33.419
bonds (distance) P-C4' energy: -31.327
flat angles C4'-P-C4' energy: -29.055
flat angles P-C4'-P energy: -22.844
tors. eta vs tors. theta energy: -36.171
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: 472
Temperature: 1.200000
Total energy: -472.534290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.534290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.866223 (E_RNA)
where:
Base-Base interactions energy: -326.109
where: short stacking energy: -135.157
Base-Backbone interact. energy: -0.989
local terms energy: -146.768425
where:
bonds (distance) C4'-P energy: -20.145
bonds (distance) P-C4' energy: -30.156
flat angles C4'-P-C4' energy: -37.221
flat angles P-C4'-P energy: -19.767
tors. eta vs tors. theta energy: -39.480
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -467.108545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.108545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.919551 (E_RNA)
where:
Base-Base interactions energy: -312.750
where: short stacking energy: -120.638
Base-Backbone interact. energy: -0.253
local terms energy: -154.915941
where:
bonds (distance) C4'-P energy: -32.036
bonds (distance) P-C4' energy: -32.635
flat angles C4'-P-C4' energy: -31.086
flat angles P-C4'-P energy: -20.279
tors. eta vs tors. theta energy: -38.880
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -453.375812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.375812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.353824 (E_RNA)
where:
Base-Base interactions energy: -312.453
where: short stacking energy: -123.006
Base-Backbone interact. energy: -0.537
local terms energy: -141.363807
where:
bonds (distance) C4'-P energy: -24.237
bonds (distance) P-C4' energy: -33.340
flat angles C4'-P-C4' energy: -23.130
flat angles P-C4'-P energy: -24.573
tors. eta vs tors. theta energy: -36.083
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: 10, replica: 3
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -459.998206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.998206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.877223 (E_RNA)
where:
Base-Base interactions energy: -308.940
where: short stacking energy: -126.445
Base-Backbone interact. energy: -0.451
local terms energy: -151.486813
where:
bonds (distance) C4'-P energy: -23.388
bonds (distance) P-C4' energy: -36.639
flat angles C4'-P-C4' energy: -32.962
flat angles P-C4'-P energy: -20.880
tors. eta vs tors. theta energy: -37.618
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: 1, replica: 5
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -574.088032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.088032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.244320 (E_RNA)
where:
Base-Base interactions energy: -385.875
where: short stacking energy: -163.722
Base-Backbone interact. energy: -0.471
local terms energy: -188.898994
where:
bonds (distance) C4'-P energy: -33.544
bonds (distance) P-C4' energy: -39.641
flat angles C4'-P-C4' energy: -43.355
flat angles P-C4'-P energy: -25.930
tors. eta vs tors. theta energy: -46.428
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -538.445006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.445006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.804675 (E_RNA)
where:
Base-Base interactions energy: -362.888
where: short stacking energy: -159.553
Base-Backbone interact. energy: -0.071
local terms energy: -175.845976
where:
bonds (distance) C4'-P energy: -33.526
bonds (distance) P-C4' energy: -35.930
flat angles C4'-P-C4' energy: -32.996
flat angles P-C4'-P energy: -23.518
tors. eta vs tors. theta energy: -49.875
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: 7
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -523.564550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.564550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.477654 (E_RNA)
where:
Base-Base interactions energy: -345.916
where: short stacking energy: -147.769
Base-Backbone interact. energy: -0.841
local terms energy: -177.720876
where:
bonds (distance) C4'-P energy: -37.162
bonds (distance) P-C4' energy: -37.803
flat angles C4'-P-C4' energy: -32.083
flat angles P-C4'-P energy: -29.132
tors. eta vs tors. theta energy: -41.541
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: 4, replica: 1
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -524.457010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.457010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.716505 (E_RNA)
where:
Base-Base interactions energy: -367.140
where: short stacking energy: -142.503
Base-Backbone interact. energy: 0.543
local terms energy: -158.119907
where:
bonds (distance) C4'-P energy: -33.171
bonds (distance) P-C4' energy: -32.876
flat angles C4'-P-C4' energy: -36.910
flat angles P-C4'-P energy: -12.460
tors. eta vs tors. theta energy: -42.703
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: 473
Temperature: 1.100000
Total energy: -500.096144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.096144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.630350 (E_RNA)
where:
Base-Base interactions energy: -352.703
where: short stacking energy: -131.516
Base-Backbone interact. energy: -0.587
local terms energy: -147.341015
where:
bonds (distance) C4'-P energy: -33.930
bonds (distance) P-C4' energy: -30.349
flat angles C4'-P-C4' energy: -25.707
flat angles P-C4'-P energy: -24.035
tors. eta vs tors. theta energy: -33.320
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: 2
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -481.132064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.132064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.076911 (E_RNA)
where:
Base-Base interactions energy: -318.466
where: short stacking energy: -135.833
Base-Backbone interact. energy: -0.417
local terms energy: -164.193574
where:
bonds (distance) C4'-P energy: -32.409
bonds (distance) P-C4' energy: -33.228
flat angles C4'-P-C4' energy: -36.110
flat angles P-C4'-P energy: -22.222
tors. eta vs tors. theta energy: -40.226
Dist. restrs. and SS energy: 1.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -486.744580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.744580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.667104 (E_RNA)
where:
Base-Base interactions energy: -332.382
where: short stacking energy: -132.885
Base-Backbone interact. energy: 0.397
local terms energy: -155.682162
where:
bonds (distance) C4'-P energy: -31.681
bonds (distance) P-C4' energy: -29.180
flat angles C4'-P-C4' energy: -32.206
flat angles P-C4'-P energy: -20.962
tors. eta vs tors. theta energy: -41.653
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -468.838137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.838137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.339983 (E_RNA)
where:
Base-Base interactions energy: -319.125
where: short stacking energy: -127.402
Base-Backbone interact. energy: -0.351
local terms energy: -149.864120
where:
bonds (distance) C4'-P energy: -19.432
bonds (distance) P-C4' energy: -31.005
flat angles C4'-P-C4' energy: -31.134
flat angles P-C4'-P energy: -23.931
tors. eta vs tors. theta energy: -44.362
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -460.708637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.708637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.080534 (E_RNA)
where:
Base-Base interactions energy: -319.785
where: short stacking energy: -131.556
Base-Backbone interact. energy: -0.404
local terms energy: -140.891576
where:
bonds (distance) C4'-P energy: -16.441
bonds (distance) P-C4' energy: -28.710
flat angles C4'-P-C4' energy: -30.582
flat angles P-C4'-P energy: -25.751
tors. eta vs tors. theta energy: -39.407
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -437.157812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.157812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.786353 (E_RNA)
where:
Base-Base interactions energy: -296.782
where: short stacking energy: -114.828
Base-Backbone interact. energy: -0.742
local terms energy: -140.261998
where:
bonds (distance) C4'-P energy: -32.634
bonds (distance) P-C4' energy: -29.450
flat angles C4'-P-C4' energy: -30.824
flat angles P-C4'-P energy: -20.461
tors. eta vs tors. theta energy: -26.893
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -547.276827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.276827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.761286 (E_RNA)
where:
Base-Base interactions energy: -370.202
where: short stacking energy: -147.526
Base-Backbone interact. energy: -0.968
local terms energy: -176.591599
where:
bonds (distance) C4'-P energy: -37.052
bonds (distance) P-C4' energy: -35.081
flat angles C4'-P-C4' energy: -38.798
flat angles P-C4'-P energy: -23.061
tors. eta vs tors. theta energy: -42.600
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -535.881801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.881801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.029723 (E_RNA)
where:
Base-Base interactions energy: -359.178
where: short stacking energy: -150.613
Base-Backbone interact. energy: -0.251
local terms energy: -176.601417
where:
bonds (distance) C4'-P energy: -35.892
bonds (distance) P-C4' energy: -27.435
flat angles C4'-P-C4' energy: -36.839
flat angles P-C4'-P energy: -26.263
tors. eta vs tors. theta energy: -50.172
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: 3, replica: 1
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -532.654211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.654211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.879602 (E_RNA)
where:
Base-Base interactions energy: -358.643
where: short stacking energy: -154.335
Base-Backbone interact. energy: -0.176
local terms energy: -174.060896
where:
bonds (distance) C4'-P energy: -34.718
bonds (distance) P-C4' energy: -36.450
flat angles C4'-P-C4' energy: -35.422
flat angles P-C4'-P energy: -23.764
tors. eta vs tors. theta energy: -43.708
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -524.629989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.629989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.127293 (E_RNA)
where:
Base-Base interactions energy: -359.130
where: short stacking energy: -148.674
Base-Backbone interact. energy: 1.370
local terms energy: -167.366800
where:
bonds (distance) C4'-P energy: -34.411
bonds (distance) P-C4' energy: -35.808
flat angles C4'-P-C4' energy: -35.130
flat angles P-C4'-P energy: -14.282
tors. eta vs tors. theta energy: -47.736
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -490.180216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.180216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.466445 (E_RNA)
where:
Base-Base interactions energy: -339.114
where: short stacking energy: -140.585
Base-Backbone interact. energy: -0.480
local terms energy: -150.872430
where:
bonds (distance) C4'-P energy: -25.332
bonds (distance) P-C4' energy: -32.610
flat angles C4'-P-C4' energy: -32.482
flat angles P-C4'-P energy: -17.654
tors. eta vs tors. theta energy: -42.794
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: 10
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -499.760467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.760467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.105089 (E_RNA)
where:
Base-Base interactions energy: -348.352
where: short stacking energy: -142.780
Base-Backbone interact. energy: -0.948
local terms energy: -151.805231
where:
bonds (distance) C4'-P energy: -35.024
bonds (distance) P-C4' energy: -24.250
flat angles C4'-P-C4' energy: -34.408
flat angles P-C4'-P energy: -15.922
tors. eta vs tors. theta energy: -42.202
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: 7, replica: 8
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -486.566283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.566283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.948543 (E_RNA)
where:
Base-Base interactions energy: -338.192
where: short stacking energy: -136.925
Base-Backbone interact. energy: 0.714
local terms energy: -149.470307
where:
bonds (distance) C4'-P energy: -28.738
bonds (distance) P-C4' energy: -33.302
flat angles C4'-P-C4' energy: -31.846
flat angles P-C4'-P energy: -15.790
tors. eta vs tors. theta energy: -39.794
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: 4
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -472.805699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.805699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.198736 (E_RNA)
where:
Base-Base interactions energy: -328.282
where: short stacking energy: -130.775
Base-Backbone interact. energy: 0.358
local terms energy: -145.275483
where:
bonds (distance) C4'-P energy: -25.252
bonds (distance) P-C4' energy: -24.807
flat angles C4'-P-C4' energy: -30.537
flat angles P-C4'-P energy: -22.470
tors. eta vs tors. theta energy: -42.210
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: 474
Temperature: 1.300000
Total energy: -449.917532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.917532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.098925 (E_RNA)
where:
Base-Base interactions energy: -319.063
where: short stacking energy: -129.531
Base-Backbone interact. energy: -1.133
local terms energy: -129.902962
where:
bonds (distance) C4'-P energy: -26.530
bonds (distance) P-C4' energy: -22.057
flat angles C4'-P-C4' energy: -29.052
flat angles P-C4'-P energy: -18.417
tors. eta vs tors. theta energy: -33.847
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: 474
Temperature: 1.350000
Total energy: -458.598429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.598429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.372378 (E_RNA)
where:
Base-Base interactions energy: -316.058
where: short stacking energy: -120.364
Base-Backbone interact. energy: -0.965
local terms energy: -142.349390
where:
bonds (distance) C4'-P energy: -33.130
bonds (distance) P-C4' energy: -27.256
flat angles C4'-P-C4' energy: -29.412
flat angles P-C4'-P energy: -16.773
tors. eta vs tors. theta energy: -35.777
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: 5
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -544.066178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.066178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.228693 (E_RNA)
where:
Base-Base interactions energy: -364.800
where: short stacking energy: -164.224
Base-Backbone interact. energy: -0.081
local terms energy: -179.347613
where:
bonds (distance) C4'-P energy: -35.776
bonds (distance) P-C4' energy: -28.705
flat angles C4'-P-C4' energy: -39.980
flat angles P-C4'-P energy: -24.529
tors. eta vs tors. theta energy: -50.357
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: 2, replica: 1
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -526.453302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.453302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.923160 (E_RNA)
where:
Base-Base interactions energy: -347.579
where: short stacking energy: -145.041
Base-Backbone interact. energy: -0.270
local terms energy: -179.074152
where:
bonds (distance) C4'-P energy: -32.688
bonds (distance) P-C4' energy: -40.066
flat angles C4'-P-C4' energy: -38.881
flat angles P-C4'-P energy: -23.277
tors. eta vs tors. theta energy: -44.162
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: 6
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -516.427320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.427320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.920395 (E_RNA)
where:
Base-Base interactions energy: -353.595
where: short stacking energy: -153.925
Base-Backbone interact. energy: -0.308
local terms energy: -163.016533
where:
bonds (distance) C4'-P energy: -37.308
bonds (distance) P-C4' energy: -27.323
flat angles C4'-P-C4' energy: -32.394
flat angles P-C4'-P energy: -21.428
tors. eta vs tors. theta energy: -44.564
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: 7
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -506.675830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.675830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.869834 (E_RNA)
where:
Base-Base interactions energy: -354.209
where: short stacking energy: -149.155
Base-Backbone interact. energy: -0.268
local terms energy: -152.392335
where:
bonds (distance) C4'-P energy: -34.419
bonds (distance) P-C4' energy: -24.141
flat angles C4'-P-C4' energy: -33.689
flat angles P-C4'-P energy: -22.196
tors. eta vs tors. theta energy: -37.947
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: 2
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -486.242271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.242271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.592094 (E_RNA)
where:
Base-Base interactions energy: -325.644
where: short stacking energy: -142.115
Base-Backbone interact. energy: -0.964
local terms energy: -159.983682
where:
bonds (distance) C4'-P energy: -27.022
bonds (distance) P-C4' energy: -31.858
flat angles C4'-P-C4' energy: -35.632
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -41.477
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: 6, replica: 10
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -502.924379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.924379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.926455 (E_RNA)
where:
Base-Base interactions energy: -349.481
where: short stacking energy: -139.183
Base-Backbone interact. energy: 0.353
local terms energy: -154.798855
where:
bonds (distance) C4'-P energy: -27.938
bonds (distance) P-C4' energy: -26.724
flat angles C4'-P-C4' energy: -35.746
flat angles P-C4'-P energy: -21.801
tors. eta vs tors. theta energy: -42.590
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: 8
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -466.864606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.864606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.095074 (E_RNA)
where:
Base-Base interactions energy: -318.945
where: short stacking energy: -119.970
Base-Backbone interact. energy: -0.588
local terms energy: -147.562613
where:
bonds (distance) C4'-P energy: -33.007
bonds (distance) P-C4' energy: -29.729
flat angles C4'-P-C4' energy: -34.858
flat angles P-C4'-P energy: -12.562
tors. eta vs tors. theta energy: -37.406
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -472.578051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.578051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.109286 (E_RNA)
where:
Base-Base interactions energy: -324.994
where: short stacking energy: -127.320
Base-Backbone interact. energy: -0.622
local terms energy: -147.493581
where:
bonds (distance) C4'-P energy: -31.073
bonds (distance) P-C4' energy: -33.489
flat angles C4'-P-C4' energy: -29.537
flat angles P-C4'-P energy: -21.919
tors. eta vs tors. theta energy: -31.475
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -484.521558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.521558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.045597 (E_RNA)
where:
Base-Base interactions energy: -333.353
where: short stacking energy: -139.386
Base-Backbone interact. energy: -1.409
local terms energy: -150.283634
where:
bonds (distance) C4'-P energy: -26.479
bonds (distance) P-C4' energy: -25.066
flat angles C4'-P-C4' energy: -31.306
flat angles P-C4'-P energy: -23.825
tors. eta vs tors. theta energy: -43.607
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: 9
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -449.507385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.507385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.895610 (E_RNA)
where:
Base-Base interactions energy: -313.482
where: short stacking energy: -121.526
Base-Backbone interact. energy: 0.520
local terms energy: -136.932887
where:
bonds (distance) C4'-P energy: -24.420
bonds (distance) P-C4' energy: -23.857
flat angles C4'-P-C4' energy: -29.749
flat angles P-C4'-P energy: -22.815
tors. eta vs tors. theta energy: -36.093
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -551.014876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.014876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.226517 (E_RNA)
where:
Base-Base interactions energy: -375.409
where: short stacking energy: -155.941
Base-Backbone interact. energy: 1.078
local terms energy: -176.895199
where:
bonds (distance) C4'-P energy: -36.181
bonds (distance) P-C4' energy: -32.122
flat angles C4'-P-C4' energy: -38.549
flat angles P-C4'-P energy: -29.040
tors. eta vs tors. theta energy: -41.003
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: 5
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -541.491487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.491487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.696894 (E_RNA)
where:
Base-Base interactions energy: -365.003
where: short stacking energy: -150.109
Base-Backbone interact. energy: -0.260
local terms energy: -177.434296
where:
bonds (distance) C4'-P energy: -34.801
bonds (distance) P-C4' energy: -33.597
flat angles C4'-P-C4' energy: -38.311
flat angles P-C4'-P energy: -26.942
tors. eta vs tors. theta energy: -43.783
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -520.555082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.555082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.163369 (E_RNA)
where:
Base-Base interactions energy: -358.186
where: short stacking energy: -136.888
Base-Backbone interact. energy: 0.086
local terms energy: -163.062938
where:
bonds (distance) C4'-P energy: -29.698
bonds (distance) P-C4' energy: -35.867
flat angles C4'-P-C4' energy: -36.414
flat angles P-C4'-P energy: -20.946
tors. eta vs tors. theta energy: -40.139
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -538.358536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.358536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.607874 (E_RNA)
where:
Base-Base interactions energy: -366.901
where: short stacking energy: -150.039
Base-Backbone interact. energy: -0.768
local terms energy: -170.938952
where:
bonds (distance) C4'-P energy: -29.677
bonds (distance) P-C4' energy: -37.092
flat angles C4'-P-C4' energy: -38.248
flat angles P-C4'-P energy: -22.677
tors. eta vs tors. theta energy: -43.244
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -505.779905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.779905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.594247 (E_RNA)
where:
Base-Base interactions energy: -351.255
where: short stacking energy: -137.363
Base-Backbone interact. energy: -1.119
local terms energy: -154.220046
where:
bonds (distance) C4'-P energy: -29.097
bonds (distance) P-C4' energy: -30.077
flat angles C4'-P-C4' energy: -35.226
flat angles P-C4'-P energy: -24.161
tors. eta vs tors. theta energy: -35.659
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: 2
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -489.549222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.549222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.052298 (E_RNA)
where:
Base-Base interactions energy: -334.463
where: short stacking energy: -136.155
Base-Backbone interact. energy: -0.561
local terms energy: -155.028921
where:
bonds (distance) C4'-P energy: -27.490
bonds (distance) P-C4' energy: -28.310
flat angles C4'-P-C4' energy: -36.432
flat angles P-C4'-P energy: -25.710
tors. eta vs tors. theta energy: -37.088
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: 8
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -457.039642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.039642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.590341 (E_RNA)
where:
Base-Base interactions energy: -330.975
where: short stacking energy: -133.050
Base-Backbone interact. energy: 1.995
local terms energy: -129.610438
where:
bonds (distance) C4'-P energy: -28.036
bonds (distance) P-C4' energy: -28.336
flat angles C4'-P-C4' energy: -21.081
flat angles P-C4'-P energy: -19.748
tors. eta vs tors. theta energy: -32.409
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: 8, replica: 3
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -460.486903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.486903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.491075 (E_RNA)
where:
Base-Base interactions energy: -304.702
where: short stacking energy: -130.245
Base-Backbone interact. energy: 0.046
local terms energy: -156.834791
where:
bonds (distance) C4'-P energy: -24.205
bonds (distance) P-C4' energy: -30.027
flat angles C4'-P-C4' energy: -36.995
flat angles P-C4'-P energy: -26.993
tors. eta vs tors. theta energy: -38.615
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: 9, replica: 9
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -459.306251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.306251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.877123 (E_RNA)
where:
Base-Base interactions energy: -319.037
where: short stacking energy: -125.685
Base-Backbone interact. energy: -1.137
local terms energy: -139.703420
where:
bonds (distance) C4'-P energy: -31.007
bonds (distance) P-C4' energy: -28.998
flat angles C4'-P-C4' energy: -27.556
flat angles P-C4'-P energy: -12.662
tors. eta vs tors. theta energy: -39.480
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -459.448649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.448649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.899982 (E_RNA)
where:
Base-Base interactions energy: -316.409
where: short stacking energy: -125.887
Base-Backbone interact. energy: 2.876
local terms energy: -146.367045
where:
bonds (distance) C4'-P energy: -27.063
bonds (distance) P-C4' energy: -29.203
flat angles C4'-P-C4' energy: -34.502
flat angles P-C4'-P energy: -17.119
tors. eta vs tors. theta energy: -38.479
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -552.862226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.862226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.276204 (E_RNA)
where:
Base-Base interactions energy: -384.830
where: short stacking energy: -167.209
Base-Backbone interact. energy: -0.348
local terms energy: -168.098328
where:
bonds (distance) C4'-P energy: -35.408
bonds (distance) P-C4' energy: -29.794
flat angles C4'-P-C4' energy: -34.744
flat angles P-C4'-P energy: -21.462
tors. eta vs tors. theta energy: -46.690
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -537.336334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.336334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.348948 (E_RNA)
where:
Base-Base interactions energy: -359.797
where: short stacking energy: -150.937
Base-Backbone interact. energy: 0.663
local terms energy: -179.214453
where:
bonds (distance) C4'-P energy: -34.968
bonds (distance) P-C4' energy: -36.883
flat angles C4'-P-C4' energy: -38.604
flat angles P-C4'-P energy: -23.330
tors. eta vs tors. theta energy: -45.429
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: 3, replica: 7
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -519.609390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.609390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.889263 (E_RNA)
where:
Base-Base interactions energy: -354.825
where: short stacking energy: -142.913
Base-Backbone interact. energy: 0.067
local terms energy: -165.131009
where:
bonds (distance) C4'-P energy: -31.834
bonds (distance) P-C4' energy: -30.575
flat angles C4'-P-C4' energy: -33.045
flat angles P-C4'-P energy: -27.020
tors. eta vs tors. theta energy: -42.657
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -522.612135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.612135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.896686 (E_RNA)
where:
Base-Base interactions energy: -358.564
where: short stacking energy: -140.799
Base-Backbone interact. energy: -0.817
local terms energy: -163.515671
where:
bonds (distance) C4'-P energy: -27.020
bonds (distance) P-C4' energy: -33.673
flat angles C4'-P-C4' energy: -36.133
flat angles P-C4'-P energy: -26.104
tors. eta vs tors. theta energy: -40.585
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: 6
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -503.177601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.177601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.972165 (E_RNA)
where:
Base-Base interactions energy: -347.657
where: short stacking energy: -138.737
Base-Backbone interact. energy: -1.104
local terms energy: -155.210703
where:
bonds (distance) C4'-P energy: -27.860
bonds (distance) P-C4' energy: -31.246
flat angles C4'-P-C4' energy: -34.397
flat angles P-C4'-P energy: -24.505
tors. eta vs tors. theta energy: -37.204
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -478.551472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.551472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.399402 (E_RNA)
where:
Base-Base interactions energy: -328.847
where: short stacking energy: -139.277
Base-Backbone interact. energy: -0.575
local terms energy: -149.976937
where:
bonds (distance) C4'-P energy: -24.119
bonds (distance) P-C4' energy: -31.854
flat angles C4'-P-C4' energy: -32.091
flat angles P-C4'-P energy: -23.560
tors. eta vs tors. theta energy: -38.354
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -466.879241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.879241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.100366 (E_RNA)
where:
Base-Base interactions energy: -319.110
where: short stacking energy: -113.355
Base-Backbone interact. energy: 1.037
local terms energy: -149.027373
where:
bonds (distance) C4'-P energy: -31.731
bonds (distance) P-C4' energy: -28.846
flat angles C4'-P-C4' energy: -26.754
flat angles P-C4'-P energy: -26.161
tors. eta vs tors. theta energy: -35.536
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: 8, replica: 9
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -482.160368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.160368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.864908 (E_RNA)
where:
Base-Base interactions energy: -328.318
where: short stacking energy: -143.766
Base-Backbone interact. energy: 0.881
local terms energy: -155.427915
where:
bonds (distance) C4'-P energy: -28.897
bonds (distance) P-C4' energy: -32.916
flat angles C4'-P-C4' energy: -31.573
flat angles P-C4'-P energy: -17.336
tors. eta vs tors. theta energy: -44.706
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: 477
Temperature: 1.300000
Total energy: -442.133619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.133619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.496147 (E_RNA)
where:
Base-Base interactions energy: -324.075
where: short stacking energy: -116.250
Base-Backbone interact. energy: -0.628
local terms energy: -117.793221
where:
bonds (distance) C4'-P energy: -16.888
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -20.865
flat angles P-C4'-P energy: -16.506
tors. eta vs tors. theta energy: -33.916
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -438.352507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.352507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.500993 (E_RNA)
where:
Base-Base interactions energy: -305.540
where: short stacking energy: -117.027
Base-Backbone interact. energy: 0.260
local terms energy: -133.220823
where:
bonds (distance) C4'-P energy: -24.721
bonds (distance) P-C4' energy: -24.379
flat angles C4'-P-C4' energy: -28.714
flat angles P-C4'-P energy: -21.995
tors. eta vs tors. theta energy: -33.412
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: 1, replica: 1
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -542.072996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.072996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.392958 (E_RNA)
where:
Base-Base interactions energy: -371.876
where: short stacking energy: -148.573
Base-Backbone interact. energy: -0.207
local terms energy: -170.309417
where:
bonds (distance) C4'-P energy: -33.079
bonds (distance) P-C4' energy: -36.491
flat angles C4'-P-C4' energy: -34.733
flat angles P-C4'-P energy: -26.270
tors. eta vs tors. theta energy: -39.737
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: 2, replica: 5
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -551.450038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.450038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.157378 (E_RNA)
where:
Base-Base interactions energy: -380.231
where: short stacking energy: -146.381
Base-Backbone interact. energy: -0.096
local terms energy: -171.830531
where:
bonds (distance) C4'-P energy: -34.906
bonds (distance) P-C4' energy: -34.131
flat angles C4'-P-C4' energy: -36.551
flat angles P-C4'-P energy: -19.320
tors. eta vs tors. theta energy: -46.922
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: 3, replica: 7
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -515.685045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.685045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.911316 (E_RNA)
where:
Base-Base interactions energy: -349.814
where: short stacking energy: -140.504
Base-Backbone interact. energy: -0.270
local terms energy: -165.827196
where:
bonds (distance) C4'-P energy: -32.036
bonds (distance) P-C4' energy: -31.259
flat angles C4'-P-C4' energy: -36.409
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -43.554
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: 10
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -509.160486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.160486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.407497 (E_RNA)
where:
Base-Base interactions energy: -356.046
where: short stacking energy: -137.017
Base-Backbone interact. energy: -0.824
local terms energy: -153.536880
where:
bonds (distance) C4'-P energy: -35.205
bonds (distance) P-C4' energy: -20.328
flat angles C4'-P-C4' energy: -31.927
flat angles P-C4'-P energy: -27.943
tors. eta vs tors. theta energy: -38.134
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: 5, replica: 6
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -520.333865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.333865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.579405 (E_RNA)
where:
Base-Base interactions energy: -362.068
where: short stacking energy: -146.661
Base-Backbone interact. energy: -1.167
local terms energy: -158.344741
where:
bonds (distance) C4'-P energy: -22.595
bonds (distance) P-C4' energy: -35.725
flat angles C4'-P-C4' energy: -34.236
flat angles P-C4'-P energy: -23.738
tors. eta vs tors. theta energy: -42.051
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -483.645240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.645240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.324851 (E_RNA)
where:
Base-Base interactions energy: -331.932
where: short stacking energy: -134.288
Base-Backbone interact. energy: 0.243
local terms energy: -152.636166
where:
bonds (distance) C4'-P energy: -31.009
bonds (distance) P-C4' energy: -38.301
flat angles C4'-P-C4' energy: -31.265
flat angles P-C4'-P energy: -16.493
tors. eta vs tors. theta energy: -35.568
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: 9
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -487.244786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.244786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.242534 (E_RNA)
where:
Base-Base interactions energy: -331.633
where: short stacking energy: -138.368
Base-Backbone interact. energy: -1.403
local terms energy: -155.206831
where:
bonds (distance) C4'-P energy: -31.064
bonds (distance) P-C4' energy: -29.785
flat angles C4'-P-C4' energy: -36.419
flat angles P-C4'-P energy: -19.637
tors. eta vs tors. theta energy: -38.302
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -452.586802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.586802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.126701 (E_RNA)
where:
Base-Base interactions energy: -310.497
where: short stacking energy: -123.644
Base-Backbone interact. energy: -0.530
local terms energy: -142.099699
where:
bonds (distance) C4'-P energy: -27.864
bonds (distance) P-C4' energy: -33.289
flat angles C4'-P-C4' energy: -31.292
flat angles P-C4'-P energy: -13.857
tors. eta vs tors. theta energy: -35.798
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -471.726673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.726673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.856262 (E_RNA)
where:
Base-Base interactions energy: -322.439
where: short stacking energy: -122.325
Base-Backbone interact. energy: -0.282
local terms energy: -150.135816
where:
bonds (distance) C4'-P energy: -27.806
bonds (distance) P-C4' energy: -30.446
flat angles C4'-P-C4' energy: -29.818
flat angles P-C4'-P energy: -23.491
tors. eta vs tors. theta energy: -38.574
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: 10, replica: 4
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -441.942018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.942018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.660186 (E_RNA)
where:
Base-Base interactions energy: -286.914
where: short stacking energy: -117.855
Base-Backbone interact. energy: -1.589
local terms energy: -157.157485
where:
bonds (distance) C4'-P energy: -28.312
bonds (distance) P-C4' energy: -34.892
flat angles C4'-P-C4' energy: -34.174
flat angles P-C4'-P energy: -28.175
tors. eta vs tors. theta energy: -31.604
Dist. restrs. and SS energy: 3.718 (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: 479
Temperature: 0.900000
Total energy: -547.149250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.149250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.426707 (E_RNA)
where:
Base-Base interactions energy: -361.026
where: short stacking energy: -145.196
Base-Backbone interact. energy: -0.446
local terms energy: -185.954442
where:
bonds (distance) C4'-P energy: -38.480
bonds (distance) P-C4' energy: -33.817
flat angles C4'-P-C4' energy: -39.532
flat angles P-C4'-P energy: -30.288
tors. eta vs tors. theta energy: -43.837
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: 5
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -546.505004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.505004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.959979 (E_RNA)
where:
Base-Base interactions energy: -383.119
where: short stacking energy: -159.335
Base-Backbone interact. energy: -0.719
local terms energy: -163.122850
where:
bonds (distance) C4'-P energy: -29.087
bonds (distance) P-C4' energy: -28.610
flat angles C4'-P-C4' energy: -39.902
flat angles P-C4'-P energy: -22.005
tors. eta vs tors. theta energy: -43.518
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -519.940236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.940236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.490161 (E_RNA)
where:
Base-Base interactions energy: -357.802
where: short stacking energy: -146.123
Base-Backbone interact. energy: -0.591
local terms energy: -162.097225
where:
bonds (distance) C4'-P energy: -26.975
bonds (distance) P-C4' energy: -34.375
flat angles C4'-P-C4' energy: -31.543
flat angles P-C4'-P energy: -20.037
tors. eta vs tors. theta energy: -49.167
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -516.746832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.746832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.399090 (E_RNA)
where:
Base-Base interactions energy: -350.263
where: short stacking energy: -143.351
Base-Backbone interact. energy: -0.692
local terms energy: -166.444109
where:
bonds (distance) C4'-P energy: -32.190
bonds (distance) P-C4' energy: -30.893
flat angles C4'-P-C4' energy: -36.249
flat angles P-C4'-P energy: -23.097
tors. eta vs tors. theta energy: -44.016
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: 5, replica: 10
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -523.915538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.915538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.536200 (E_RNA)
where:
Base-Base interactions energy: -361.966
where: short stacking energy: -153.661
Base-Backbone interact. energy: -0.344
local terms energy: -162.226567
where:
bonds (distance) C4'-P energy: -29.606
bonds (distance) P-C4' energy: -28.385
flat angles C4'-P-C4' energy: -35.645
flat angles P-C4'-P energy: -23.317
tors. eta vs tors. theta energy: -45.273
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -484.195051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.195051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.661969 (E_RNA)
where:
Base-Base interactions energy: -337.387
where: short stacking energy: -140.989
Base-Backbone interact. energy: -0.038
local terms energy: -147.237617
where:
bonds (distance) C4'-P energy: -30.198
bonds (distance) P-C4' energy: -17.368
flat angles C4'-P-C4' energy: -35.177
flat angles P-C4'-P energy: -16.976
tors. eta vs tors. theta energy: -47.518
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: 9
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -463.729414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.729414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.233021 (E_RNA)
where:
Base-Base interactions energy: -320.417
where: short stacking energy: -130.043
Base-Backbone interact. energy: -0.462
local terms energy: -143.354093
where:
bonds (distance) C4'-P energy: -33.010
bonds (distance) P-C4' energy: -26.991
flat angles C4'-P-C4' energy: -23.811
flat angles P-C4'-P energy: -25.098
tors. eta vs tors. theta energy: -34.444
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -473.811738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.811738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.418503 (E_RNA)
where:
Base-Base interactions energy: -325.333
where: short stacking energy: -128.145
Base-Backbone interact. energy: -0.738
local terms energy: -148.348025
where:
bonds (distance) C4'-P energy: -29.168
bonds (distance) P-C4' energy: -32.166
flat angles C4'-P-C4' energy: -27.551
flat angles P-C4'-P energy: -19.753
tors. eta vs tors. theta energy: -39.710
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: 9, replica: 2
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -452.560378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.560378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.040450 (E_RNA)
where:
Base-Base interactions energy: -308.486
where: short stacking energy: -128.578
Base-Backbone interact. energy: 0.261
local terms energy: -144.815299
where:
bonds (distance) C4'-P energy: -30.501
bonds (distance) P-C4' energy: -23.147
flat angles C4'-P-C4' energy: -30.386
flat angles P-C4'-P energy: -19.475
tors. eta vs tors. theta energy: -41.305
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: 4
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -452.822799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.822799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.218612 (E_RNA)
where:
Base-Base interactions energy: -302.473
where: short stacking energy: -117.908
Base-Backbone interact. energy: -0.269
local terms energy: -150.476954
where:
bonds (distance) C4'-P energy: -25.629
bonds (distance) P-C4' energy: -29.910
flat angles C4'-P-C4' energy: -38.703
flat angles P-C4'-P energy: -24.659
tors. eta vs tors. theta energy: -31.574
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -549.012723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.012723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.657049 (E_RNA)
where:
Base-Base interactions energy: -374.970
where: short stacking energy: -151.719
Base-Backbone interact. energy: 0.109
local terms energy: -174.795534
where:
bonds (distance) C4'-P energy: -35.443
bonds (distance) P-C4' energy: -35.356
flat angles C4'-P-C4' energy: -35.831
flat angles P-C4'-P energy: -24.271
tors. eta vs tors. theta energy: -43.896
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -541.282498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.282498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.509844 (E_RNA)
where:
Base-Base interactions energy: -376.021
where: short stacking energy: -154.056
Base-Backbone interact. energy: -0.318
local terms energy: -165.171020
where:
bonds (distance) C4'-P energy: -27.992
bonds (distance) P-C4' energy: -30.091
flat angles C4'-P-C4' energy: -36.473
flat angles P-C4'-P energy: -27.768
tors. eta vs tors. theta energy: -42.847
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: 3, replica: 6
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -533.889147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.889147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.091946 (E_RNA)
where:
Base-Base interactions energy: -365.003
where: short stacking energy: -154.073
Base-Backbone interact. energy: -0.737
local terms energy: -168.352501
where:
bonds (distance) C4'-P energy: -29.487
bonds (distance) P-C4' energy: -37.001
flat angles C4'-P-C4' energy: -34.517
flat angles P-C4'-P energy: -21.021
tors. eta vs tors. theta energy: -46.327
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -508.621212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.621212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.016302 (E_RNA)
where:
Base-Base interactions energy: -338.939
where: short stacking energy: -145.204
Base-Backbone interact. energy: -0.109
local terms energy: -169.968086
where:
bonds (distance) C4'-P energy: -31.292
bonds (distance) P-C4' energy: -36.828
flat angles C4'-P-C4' energy: -35.580
flat angles P-C4'-P energy: -20.269
tors. eta vs tors. theta energy: -46.000
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: 8
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -493.045498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.045498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.383936 (E_RNA)
where:
Base-Base interactions energy: -338.061
where: short stacking energy: -144.176
Base-Backbone interact. energy: -0.162
local terms energy: -155.161408
where:
bonds (distance) C4'-P energy: -27.530
bonds (distance) P-C4' energy: -26.952
flat angles C4'-P-C4' energy: -36.175
flat angles P-C4'-P energy: -23.429
tors. eta vs tors. theta energy: -41.075
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -504.871311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.871311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.128674 (E_RNA)
where:
Base-Base interactions energy: -346.150
where: short stacking energy: -127.856
Base-Backbone interact. energy: -0.509
local terms energy: -158.469356
where:
bonds (distance) C4'-P energy: -29.905
bonds (distance) P-C4' energy: -32.993
flat angles C4'-P-C4' energy: -34.209
flat angles P-C4'-P energy: -19.239
tors. eta vs tors. theta energy: -42.123
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -476.579738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.579738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.478808 (E_RNA)
where:
Base-Base interactions energy: -327.548
where: short stacking energy: -126.520
Base-Backbone interact. energy: 0.864
local terms energy: -150.794784
where:
bonds (distance) C4'-P energy: -32.260
bonds (distance) P-C4' energy: -28.356
flat angles C4'-P-C4' energy: -32.580
flat angles P-C4'-P energy: -22.053
tors. eta vs tors. theta energy: -35.545
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -448.731674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.731674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.145429 (E_RNA)
where:
Base-Base interactions energy: -318.767
where: short stacking energy: -135.144
Base-Backbone interact. energy: -0.307
local terms energy: -130.071078
where:
bonds (distance) C4'-P energy: -23.048
bonds (distance) P-C4' energy: -28.169
flat angles C4'-P-C4' energy: -31.049
flat angles P-C4'-P energy: -17.798
tors. eta vs tors. theta energy: -30.007
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -461.436121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.436121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.924922 (E_RNA)
where:
Base-Base interactions energy: -306.747
where: short stacking energy: -118.204
Base-Backbone interact. energy: -0.081
local terms energy: -156.097216
where:
bonds (distance) C4'-P energy: -32.792
bonds (distance) P-C4' energy: -30.785
flat angles C4'-P-C4' energy: -30.620
flat angles P-C4'-P energy: -22.670
tors. eta vs tors. theta energy: -39.230
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: 10, replica: 4
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -424.371548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.371548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.461831 (E_RNA)
where:
Base-Base interactions energy: -289.096
where: short stacking energy: -109.851
Base-Backbone interact. energy: -1.475
local terms energy: -134.891172
where:
bonds (distance) C4'-P energy: -32.773
bonds (distance) P-C4' energy: -25.010
flat angles C4'-P-C4' energy: -24.111
flat angles P-C4'-P energy: -19.970
tors. eta vs tors. theta energy: -33.027
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -559.469891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.469891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.781837 (E_RNA)
where:
Base-Base interactions energy: -388.129
where: short stacking energy: -163.723
Base-Backbone interact. energy: -1.007
local terms energy: -170.645568
where:
bonds (distance) C4'-P energy: -32.444
bonds (distance) P-C4' energy: -32.642
flat angles C4'-P-C4' energy: -32.614
flat angles P-C4'-P energy: -26.277
tors. eta vs tors. theta energy: -46.669
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -552.613036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.613036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.067361 (E_RNA)
where:
Base-Base interactions energy: -390.568
where: short stacking energy: -163.643
Base-Backbone interact. energy: -0.884
local terms energy: -161.615413
where:
bonds (distance) C4'-P energy: -25.123
bonds (distance) P-C4' energy: -32.881
flat angles C4'-P-C4' energy: -35.400
flat angles P-C4'-P energy: -19.790
tors. eta vs tors. theta energy: -48.420
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: 3, replica: 1
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -534.029641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.029641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.680875 (E_RNA)
where:
Base-Base interactions energy: -366.638
where: short stacking energy: -160.580
Base-Backbone interact. energy: -0.982
local terms energy: -167.060150
where:
bonds (distance) C4'-P energy: -37.527
bonds (distance) P-C4' energy: -25.308
flat angles C4'-P-C4' energy: -30.911
flat angles P-C4'-P energy: -25.367
tors. eta vs tors. theta energy: -47.947
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: 8
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -518.595943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.595943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.952747 (E_RNA)
where:
Base-Base interactions energy: -348.973
where: short stacking energy: -148.264
Base-Backbone interact. energy: -0.194
local terms energy: -169.785926
where:
bonds (distance) C4'-P energy: -29.505
bonds (distance) P-C4' energy: -34.627
flat angles C4'-P-C4' energy: -35.699
flat angles P-C4'-P energy: -19.212
tors. eta vs tors. theta energy: -50.744
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: 481
Temperature: 1.100000
Total energy: -495.436750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.436750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.688911 (E_RNA)
where:
Base-Base interactions energy: -335.206
where: short stacking energy: -132.590
Base-Backbone interact. energy: -0.280
local terms energy: -160.203506
where:
bonds (distance) C4'-P energy: -26.604
bonds (distance) P-C4' energy: -31.905
flat angles C4'-P-C4' energy: -36.656
flat angles P-C4'-P energy: -19.882
tors. eta vs tors. theta energy: -45.157
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: 10
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -477.887982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.887982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.393946 (E_RNA)
where:
Base-Base interactions energy: -328.749
where: short stacking energy: -130.866
Base-Backbone interact. energy: -1.522
local terms energy: -148.123543
where:
bonds (distance) C4'-P energy: -30.941
bonds (distance) P-C4' energy: -22.780
flat angles C4'-P-C4' energy: -32.412
flat angles P-C4'-P energy: -26.267
tors. eta vs tors. theta energy: -35.724
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -477.463188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.463188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.655250 (E_RNA)
where:
Base-Base interactions energy: -322.153
where: short stacking energy: -125.039
Base-Backbone interact. energy: -0.012
local terms energy: -155.489992
where:
bonds (distance) C4'-P energy: -27.764
bonds (distance) P-C4' energy: -31.452
flat angles C4'-P-C4' energy: -28.294
flat angles P-C4'-P energy: -25.847
tors. eta vs tors. theta energy: -42.133
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: 9
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -470.047247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.047247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.820482 (E_RNA)
where:
Base-Base interactions energy: -320.477
where: short stacking energy: -130.418
Base-Backbone interact. energy: -0.334
local terms energy: -150.008920
where:
bonds (distance) C4'-P energy: -26.114
bonds (distance) P-C4' energy: -28.545
flat angles C4'-P-C4' energy: -33.354
flat angles P-C4'-P energy: -20.993
tors. eta vs tors. theta energy: -41.003
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: 2
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -446.783639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.783639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.232732 (E_RNA)
where:
Base-Base interactions energy: -304.315
where: short stacking energy: -117.641
Base-Backbone interact. energy: -0.378
local terms energy: -142.539377
where:
bonds (distance) C4'-P energy: -31.983
bonds (distance) P-C4' energy: -26.448
flat angles C4'-P-C4' energy: -32.994
flat angles P-C4'-P energy: -17.469
tors. eta vs tors. theta energy: -33.644
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -441.570072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.570072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.733630 (E_RNA)
where:
Base-Base interactions energy: -311.055
where: short stacking energy: -120.952
Base-Backbone interact. energy: -0.382
local terms energy: -131.296367
where:
bonds (distance) C4'-P energy: -27.938
bonds (distance) P-C4' energy: -28.810
flat angles C4'-P-C4' energy: -30.107
flat angles P-C4'-P energy: -17.644
tors. eta vs tors. theta energy: -26.798
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -545.744759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.744759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.370319 (E_RNA)
where:
Base-Base interactions energy: -381.236
where: short stacking energy: -148.009
Base-Backbone interact. energy: -0.817
local terms energy: -164.316685
where:
bonds (distance) C4'-P energy: -28.217
bonds (distance) P-C4' energy: -34.320
flat angles C4'-P-C4' energy: -36.097
flat angles P-C4'-P energy: -22.413
tors. eta vs tors. theta energy: -43.270
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: 2, replica: 6
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -542.158996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.158996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.426003 (E_RNA)
where:
Base-Base interactions energy: -368.585
where: short stacking energy: -159.004
Base-Backbone interact. energy: -0.448
local terms energy: -173.393401
where:
bonds (distance) C4'-P energy: -29.513
bonds (distance) P-C4' energy: -36.326
flat angles C4'-P-C4' energy: -35.306
flat angles P-C4'-P energy: -23.916
tors. eta vs tors. theta energy: -48.332
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -525.146711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.146711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.609498 (E_RNA)
where:
Base-Base interactions energy: -353.145
where: short stacking energy: -153.207
Base-Backbone interact. energy: 0.075
local terms energy: -172.540129
where:
bonds (distance) C4'-P energy: -30.252
bonds (distance) P-C4' energy: -34.461
flat angles C4'-P-C4' energy: -35.002
flat angles P-C4'-P energy: -24.453
tors. eta vs tors. theta energy: -48.373
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -521.970901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.970901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.583207 (E_RNA)
where:
Base-Base interactions energy: -345.712
where: short stacking energy: -139.925
Base-Backbone interact. energy: -1.148
local terms energy: -175.723663
where:
bonds (distance) C4'-P energy: -40.403
bonds (distance) P-C4' energy: -36.667
flat angles C4'-P-C4' energy: -32.053
flat angles P-C4'-P energy: -23.424
tors. eta vs tors. theta energy: -43.177
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: 5, replica: 7
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -504.292642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.292642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.210274 (E_RNA)
where:
Base-Base interactions energy: -338.000
where: short stacking energy: -135.526
Base-Backbone interact. energy: -0.207
local terms energy: -167.002702
where:
bonds (distance) C4'-P energy: -32.793
bonds (distance) P-C4' energy: -31.327
flat angles C4'-P-C4' energy: -33.513
flat angles P-C4'-P energy: -29.478
tors. eta vs tors. theta energy: -39.891
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: 6, replica: 10
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -484.091065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.091065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.674813 (E_RNA)
where:
Base-Base interactions energy: -344.715
where: short stacking energy: -131.831
Base-Backbone interact. energy: 0.309
local terms energy: -140.268549
where:
bonds (distance) C4'-P energy: -27.010
bonds (distance) P-C4' energy: -25.045
flat angles C4'-P-C4' energy: -28.716
flat angles P-C4'-P energy: -16.452
tors. eta vs tors. theta energy: -43.045
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -472.665755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.665755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.290839 (E_RNA)
where:
Base-Base interactions energy: -330.997
where: short stacking energy: -129.671
Base-Backbone interact. energy: -0.734
local terms energy: -141.560040
where:
bonds (distance) C4'-P energy: -27.242
bonds (distance) P-C4' energy: -25.353
flat angles C4'-P-C4' energy: -26.599
flat angles P-C4'-P energy: -23.815
tors. eta vs tors. theta energy: -38.550
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: 482
Temperature: 1.250000
Total energy: -466.919621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.919621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.411169 (E_RNA)
where:
Base-Base interactions energy: -325.509
where: short stacking energy: -145.865
Base-Backbone interact. energy: -0.240
local terms energy: -142.661613
where:
bonds (distance) C4'-P energy: -16.065
bonds (distance) P-C4' energy: -27.567
flat angles C4'-P-C4' energy: -36.611
flat angles P-C4'-P energy: -19.374
tors. eta vs tors. theta energy: -43.044
Dist. restrs. and SS energy: 1.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -442.686445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.686445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.584837 (E_RNA)
where:
Base-Base interactions energy: -308.470
where: short stacking energy: -116.392
Base-Backbone interact. energy: -1.394
local terms energy: -133.721391
where:
bonds (distance) C4'-P energy: -26.521
bonds (distance) P-C4' energy: -34.792
flat angles C4'-P-C4' energy: -26.526
flat angles P-C4'-P energy: -15.575
tors. eta vs tors. theta energy: -30.307
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -439.024098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.024098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.453023 (E_RNA)
where:
Base-Base interactions energy: -305.641
where: short stacking energy: -119.358
Base-Backbone interact. energy: 0.934
local terms energy: -134.746127
where:
bonds (distance) C4'-P energy: -17.363
bonds (distance) P-C4' energy: -25.891
flat angles C4'-P-C4' energy: -26.458
flat angles P-C4'-P energy: -26.990
tors. eta vs tors. theta energy: -38.045
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -554.176822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.176822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.759720 (E_RNA)
where:
Base-Base interactions energy: -390.239
where: short stacking energy: -161.076
Base-Backbone interact. energy: 0.693
local terms energy: -165.214191
where:
bonds (distance) C4'-P energy: -33.026
bonds (distance) P-C4' energy: -29.855
flat angles C4'-P-C4' energy: -37.882
flat angles P-C4'-P energy: -20.983
tors. eta vs tors. theta energy: -43.470
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -528.673174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.673174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.467926 (E_RNA)
where:
Base-Base interactions energy: -357.271
where: short stacking energy: -145.208
Base-Backbone interact. energy: -0.196
local terms energy: -172.001584
where:
bonds (distance) C4'-P energy: -33.538
bonds (distance) P-C4' energy: -34.886
flat angles C4'-P-C4' energy: -39.211
flat angles P-C4'-P energy: -21.750
tors. eta vs tors. theta energy: -42.617
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: 6
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -532.227403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.227403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.813992 (E_RNA)
where:
Base-Base interactions energy: -367.733
where: short stacking energy: -154.400
Base-Backbone interact. energy: -0.474
local terms energy: -164.606362
where:
bonds (distance) C4'-P energy: -23.753
bonds (distance) P-C4' energy: -36.126
flat angles C4'-P-C4' energy: -37.086
flat angles P-C4'-P energy: -19.116
tors. eta vs tors. theta energy: -48.525
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: 4, replica: 7
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -508.082839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.082839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.529836 (E_RNA)
where:
Base-Base interactions energy: -347.978
where: short stacking energy: -145.468
Base-Backbone interact. energy: -0.254
local terms energy: -160.297691
where:
bonds (distance) C4'-P energy: -29.753
bonds (distance) P-C4' energy: -34.483
flat angles C4'-P-C4' energy: -35.618
flat angles P-C4'-P energy: -26.194
tors. eta vs tors. theta energy: -34.250
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: 1
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -506.471517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.471517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.642259 (E_RNA)
where:
Base-Base interactions energy: -348.755
where: short stacking energy: -142.674
Base-Backbone interact. energy: 0.256
local terms energy: -159.143568
where:
bonds (distance) C4'-P energy: -22.867
bonds (distance) P-C4' energy: -34.383
flat angles C4'-P-C4' energy: -34.602
flat angles P-C4'-P energy: -29.648
tors. eta vs tors. theta energy: -37.642
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -480.313908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.313908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.294165 (E_RNA)
where:
Base-Base interactions energy: -331.608
where: short stacking energy: -128.081
Base-Backbone interact. energy: -0.527
local terms energy: -149.158927
where:
bonds (distance) C4'-P energy: -30.992
bonds (distance) P-C4' energy: -28.400
flat angles C4'-P-C4' energy: -30.372
flat angles P-C4'-P energy: -24.117
tors. eta vs tors. theta energy: -35.279
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: 10
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -478.191720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.191720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.649149 (E_RNA)
where:
Base-Base interactions energy: -314.894
where: short stacking energy: -122.776
Base-Backbone interact. energy: -0.092
local terms energy: -163.663452
where:
bonds (distance) C4'-P energy: -29.825
bonds (distance) P-C4' energy: -36.945
flat angles C4'-P-C4' energy: -34.610
flat angles P-C4'-P energy: -17.296
tors. eta vs tors. theta energy: -44.987
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: 3
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -457.037258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.037258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.608983 (E_RNA)
where:
Base-Base interactions energy: -314.464
where: short stacking energy: -126.971
Base-Backbone interact. energy: -0.243
local terms energy: -142.902806
where:
bonds (distance) C4'-P energy: -31.146
bonds (distance) P-C4' energy: -18.318
flat angles C4'-P-C4' energy: -26.911
flat angles P-C4'-P energy: -24.783
tors. eta vs tors. theta energy: -41.745
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -451.627210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.627210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.505045 (E_RNA)
where:
Base-Base interactions energy: -320.389
where: short stacking energy: -132.076
Base-Backbone interact. energy: -0.217
local terms energy: -131.898921
where:
bonds (distance) C4'-P energy: -16.691
bonds (distance) P-C4' energy: -16.519
flat angles C4'-P-C4' energy: -32.247
flat angles P-C4'-P energy: -24.883
tors. eta vs tors. theta energy: -41.558
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: 2
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -435.409076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.409076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.438297 (E_RNA)
where:
Base-Base interactions energy: -295.810
where: short stacking energy: -114.595
Base-Backbone interact. energy: -0.084
local terms energy: -140.544232
where:
bonds (distance) C4'-P energy: -24.752
bonds (distance) P-C4' energy: -33.208
flat angles C4'-P-C4' energy: -27.634
flat angles P-C4'-P energy: -16.949
tors. eta vs tors. theta energy: -38.000
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -537.381684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.381684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.292877 (E_RNA)
where:
Base-Base interactions energy: -369.384
where: short stacking energy: -152.627
Base-Backbone interact. energy: -0.217
local terms energy: -168.691088
where:
bonds (distance) C4'-P energy: -32.568
bonds (distance) P-C4' energy: -32.411
flat angles C4'-P-C4' energy: -33.636
flat angles P-C4'-P energy: -27.582
tors. eta vs tors. theta energy: -42.494
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: 484
Temperature: 0.950000
Total energy: -544.991453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.991453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.514737 (E_RNA)
where:
Base-Base interactions energy: -372.829
where: short stacking energy: -152.956
Base-Backbone interact. energy: -0.608
local terms energy: -172.077884
where:
bonds (distance) C4'-P energy: -32.162
bonds (distance) P-C4' energy: -38.985
flat angles C4'-P-C4' energy: -35.063
flat angles P-C4'-P energy: -19.989
tors. eta vs tors. theta energy: -45.879
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -528.057732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.057732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.076692 (E_RNA)
where:
Base-Base interactions energy: -363.947
where: short stacking energy: -144.147
Base-Backbone interact. energy: -0.455
local terms energy: -163.674069
where:
bonds (distance) C4'-P energy: -31.121
bonds (distance) P-C4' energy: -36.325
flat angles C4'-P-C4' energy: -35.039
flat angles P-C4'-P energy: -21.121
tors. eta vs tors. theta energy: -40.068
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -513.124378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.124378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.642144 (E_RNA)
where:
Base-Base interactions energy: -358.438
where: short stacking energy: -156.403
Base-Backbone interact. energy: -0.175
local terms energy: -155.029332
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -33.700
flat angles C4'-P-C4' energy: -37.165
flat angles P-C4'-P energy: -20.798
tors. eta vs tors. theta energy: -37.723
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: 9
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -492.503686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.503686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.791802 (E_RNA)
where:
Base-Base interactions energy: -334.138
where: short stacking energy: -134.483
Base-Backbone interact. energy: -0.268
local terms energy: -159.386142
where:
bonds (distance) C4'-P energy: -29.626
bonds (distance) P-C4' energy: -36.705
flat angles C4'-P-C4' energy: -31.831
flat angles P-C4'-P energy: -24.755
tors. eta vs tors. theta energy: -36.469
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -514.382169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.382169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.840975 (E_RNA)
where:
Base-Base interactions energy: -361.033
where: short stacking energy: -149.058
Base-Backbone interact. energy: 1.221
local terms energy: -155.028819
where:
bonds (distance) C4'-P energy: -27.152
bonds (distance) P-C4' energy: -30.488
flat angles C4'-P-C4' energy: -32.051
flat angles P-C4'-P energy: -22.546
tors. eta vs tors. theta energy: -42.791
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: 7, replica: 10
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -475.821885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.821885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.970891 (E_RNA)
where:
Base-Base interactions energy: -319.084
where: short stacking energy: -125.571
Base-Backbone interact. energy: -1.353
local terms energy: -156.534781
where:
bonds (distance) C4'-P energy: -27.738
bonds (distance) P-C4' energy: -34.041
flat angles C4'-P-C4' energy: -37.138
flat angles P-C4'-P energy: -18.640
tors. eta vs tors. theta energy: -38.978
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: 8, replica: 3
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -474.448094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.448094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.776707 (E_RNA)
where:
Base-Base interactions energy: -321.378
where: short stacking energy: -129.201
Base-Backbone interact. energy: -0.770
local terms energy: -152.628831
where:
bonds (distance) C4'-P energy: -32.298
bonds (distance) P-C4' energy: -33.527
flat angles C4'-P-C4' energy: -35.716
flat angles P-C4'-P energy: -8.310
tors. eta vs tors. theta energy: -42.777
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: 4
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -447.681734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.681734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.878247 (E_RNA)
where:
Base-Base interactions energy: -312.313
where: short stacking energy: -128.703
Base-Backbone interact. energy: -0.043
local terms energy: -136.522413
where:
bonds (distance) C4'-P energy: -24.005
bonds (distance) P-C4' energy: -19.026
flat angles C4'-P-C4' energy: -30.691
flat angles P-C4'-P energy: -19.928
tors. eta vs tors. theta energy: -42.873
Dist. restrs. and SS energy: 1.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -450.777077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.777077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.813938 (E_RNA)
where:
Base-Base interactions energy: -309.223
where: short stacking energy: -121.460
Base-Backbone interact. energy: -0.372
local terms energy: -142.218628
where:
bonds (distance) C4'-P energy: -30.280
bonds (distance) P-C4' energy: -34.033
flat angles C4'-P-C4' energy: -29.919
flat angles P-C4'-P energy: -14.544
tors. eta vs tors. theta energy: -33.442
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -547.888131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.888131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.414713 (E_RNA)
where:
Base-Base interactions energy: -388.689
where: short stacking energy: -156.337
Base-Backbone interact. energy: -0.892
local terms energy: -158.833561
where:
bonds (distance) C4'-P energy: -30.435
bonds (distance) P-C4' energy: -31.144
flat angles C4'-P-C4' energy: -29.610
flat angles P-C4'-P energy: -25.550
tors. eta vs tors. theta energy: -42.094
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -549.373042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.373042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.593009 (E_RNA)
where:
Base-Base interactions energy: -388.857
where: short stacking energy: -163.799
Base-Backbone interact. energy: 0.456
local terms energy: -161.192318
where:
bonds (distance) C4'-P energy: -33.784
bonds (distance) P-C4' energy: -23.492
flat angles C4'-P-C4' energy: -39.003
flat angles P-C4'-P energy: -20.742
tors. eta vs tors. theta energy: -44.171
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -541.472828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.472828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.181068 (E_RNA)
where:
Base-Base interactions energy: -369.700
where: short stacking energy: -148.087
Base-Backbone interact. energy: 0.186
local terms energy: -172.667578
where:
bonds (distance) C4'-P energy: -34.814
bonds (distance) P-C4' energy: -31.790
flat angles C4'-P-C4' energy: -37.303
flat angles P-C4'-P energy: -23.388
tors. eta vs tors. theta energy: -45.373
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -518.104402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.104402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.637463 (E_RNA)
where:
Base-Base interactions energy: -357.098
where: short stacking energy: -159.395
Base-Backbone interact. energy: -0.268
local terms energy: -161.270896
where:
bonds (distance) C4'-P energy: -23.365
bonds (distance) P-C4' energy: -33.606
flat angles C4'-P-C4' energy: -33.007
flat angles P-C4'-P energy: -24.744
tors. eta vs tors. theta energy: -46.549
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -491.639820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.639820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.280225 (E_RNA)
where:
Base-Base interactions energy: -336.947
where: short stacking energy: -138.625
Base-Backbone interact. energy: 0.672
local terms energy: -156.004771
where:
bonds (distance) C4'-P energy: -29.922
bonds (distance) P-C4' energy: -32.213
flat angles C4'-P-C4' energy: -33.876
flat angles P-C4'-P energy: -16.175
tors. eta vs tors. theta energy: -43.818
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: 10
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -486.508439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.508439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.277158 (E_RNA)
where:
Base-Base interactions energy: -334.602
where: short stacking energy: -131.377
Base-Backbone interact. energy: -0.625
local terms energy: -152.050175
where:
bonds (distance) C4'-P energy: -30.210
bonds (distance) P-C4' energy: -28.357
flat angles C4'-P-C4' energy: -36.346
flat angles P-C4'-P energy: -19.373
tors. eta vs tors. theta energy: -37.764
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -495.703741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.703741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.910780 (E_RNA)
where:
Base-Base interactions energy: -345.227
where: short stacking energy: -142.939
Base-Backbone interact. energy: -0.632
local terms energy: -151.051172
where:
bonds (distance) C4'-P energy: -34.463
bonds (distance) P-C4' energy: -29.626
flat angles C4'-P-C4' energy: -35.676
flat angles P-C4'-P energy: -10.393
tors. eta vs tors. theta energy: -40.892
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -477.259953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.259953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.396325 (E_RNA)
where:
Base-Base interactions energy: -328.927
where: short stacking energy: -131.316
Base-Backbone interact. energy: -0.601
local terms energy: -147.867698
where:
bonds (distance) C4'-P energy: -27.543
bonds (distance) P-C4' energy: -30.226
flat angles C4'-P-C4' energy: -32.906
flat angles P-C4'-P energy: -22.469
tors. eta vs tors. theta energy: -34.723
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: 9, replica: 3
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -457.612343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.612343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.432654 (E_RNA)
where:
Base-Base interactions energy: -318.324
where: short stacking energy: -115.183
Base-Backbone interact. energy: -0.665
local terms energy: -139.442825
where:
bonds (distance) C4'-P energy: -27.944
bonds (distance) P-C4' energy: -24.844
flat angles C4'-P-C4' energy: -30.947
flat angles P-C4'-P energy: -19.613
tors. eta vs tors. theta energy: -36.095
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -433.832272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.832272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.386145 (E_RNA)
where:
Base-Base interactions energy: -315.376
where: short stacking energy: -131.891
Base-Backbone interact. energy: 1.233
local terms energy: -120.242237
where:
bonds (distance) C4'-P energy: -24.531
bonds (distance) P-C4' energy: -15.368
flat angles C4'-P-C4' energy: -36.005
flat angles P-C4'-P energy: -10.063
tors. eta vs tors. theta energy: -34.275
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -562.572982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.572982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.664760 (E_RNA)
where:
Base-Base interactions energy: -379.951
where: short stacking energy: -164.620
Base-Backbone interact. energy: -0.618
local terms energy: -183.095741
where:
bonds (distance) C4'-P energy: -34.837
bonds (distance) P-C4' energy: -37.245
flat angles C4'-P-C4' energy: -37.866
flat angles P-C4'-P energy: -24.161
tors. eta vs tors. theta energy: -48.987
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: 8
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -526.456956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.456956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.688911 (E_RNA)
where:
Base-Base interactions energy: -360.309
where: short stacking energy: -161.649
Base-Backbone interact. energy: 0.217
local terms energy: -166.596773
where:
bonds (distance) C4'-P energy: -34.097
bonds (distance) P-C4' energy: -32.289
flat angles C4'-P-C4' energy: -35.606
flat angles P-C4'-P energy: -21.560
tors. eta vs tors. theta energy: -43.045
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -545.590150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.590150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.947554 (E_RNA)
where:
Base-Base interactions energy: -371.665
where: short stacking energy: -153.085
Base-Backbone interact. energy: -0.400
local terms energy: -173.883242
where:
bonds (distance) C4'-P energy: -32.342
bonds (distance) P-C4' energy: -29.471
flat angles C4'-P-C4' energy: -38.375
flat angles P-C4'-P energy: -26.939
tors. eta vs tors. theta energy: -46.755
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: 9
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -522.100103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.100103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.537733 (E_RNA)
where:
Base-Base interactions energy: -363.329
where: short stacking energy: -152.819
Base-Backbone interact. energy: -0.050
local terms energy: -159.159186
where:
bonds (distance) C4'-P energy: -30.085
bonds (distance) P-C4' energy: -32.632
flat angles C4'-P-C4' energy: -31.272
flat angles P-C4'-P energy: -17.916
tors. eta vs tors. theta energy: -47.254
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: 10
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -511.665628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.665628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.430948 (E_RNA)
where:
Base-Base interactions energy: -350.184
where: short stacking energy: -143.604
Base-Backbone interact. energy: -0.035
local terms energy: -162.211729
where:
bonds (distance) C4'-P energy: -32.823
bonds (distance) P-C4' energy: -30.603
flat angles C4'-P-C4' energy: -30.902
flat angles P-C4'-P energy: -26.045
tors. eta vs tors. theta energy: -41.839
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -482.796554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.796554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.365541 (E_RNA)
where:
Base-Base interactions energy: -337.214
where: short stacking energy: -140.632
Base-Backbone interact. energy: -0.178
local terms energy: -145.973287
where:
bonds (distance) C4'-P energy: -25.351
bonds (distance) P-C4' energy: -32.388
flat angles C4'-P-C4' energy: -36.857
flat angles P-C4'-P energy: -7.518
tors. eta vs tors. theta energy: -43.859
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: 1
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -496.707375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.707375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.205011 (E_RNA)
where:
Base-Base interactions energy: -337.229
where: short stacking energy: -136.951
Base-Backbone interact. energy: -0.412
local terms energy: -159.563095
where:
bonds (distance) C4'-P energy: -29.315
bonds (distance) P-C4' energy: -32.401
flat angles C4'-P-C4' energy: -35.972
flat angles P-C4'-P energy: -20.806
tors. eta vs tors. theta energy: -41.070
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -471.355692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.355692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.341102 (E_RNA)
where:
Base-Base interactions energy: -312.599
where: short stacking energy: -134.446
Base-Backbone interact. energy: -0.185
local terms energy: -159.557516
where:
bonds (distance) C4'-P energy: -27.505
bonds (distance) P-C4' energy: -31.289
flat angles C4'-P-C4' energy: -33.232
flat angles P-C4'-P energy: -27.221
tors. eta vs tors. theta energy: -40.311
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: 3
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -433.129089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.129089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.703761 (E_RNA)
where:
Base-Base interactions energy: -298.475
where: short stacking energy: -119.679
Base-Backbone interact. energy: -0.301
local terms energy: -134.927590
where:
bonds (distance) C4'-P energy: -33.494
bonds (distance) P-C4' energy: -16.214
flat angles C4'-P-C4' energy: -33.935
flat angles P-C4'-P energy: -16.865
tors. eta vs tors. theta energy: -34.420
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: 2
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -438.055433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.055433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.637415 (E_RNA)
where:
Base-Base interactions energy: -301.899
where: short stacking energy: -134.941
Base-Backbone interact. energy: -0.260
local terms energy: -136.478727
where:
bonds (distance) C4'-P energy: -25.411
bonds (distance) P-C4' energy: -19.422
flat angles C4'-P-C4' energy: -29.366
flat angles P-C4'-P energy: -25.693
tors. eta vs tors. theta energy: -36.586
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -565.596095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.596095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.178544 (E_RNA)
where:
Base-Base interactions energy: -387.271
where: short stacking energy: -161.977
Base-Backbone interact. energy: -0.274
local terms energy: -178.633315
where:
bonds (distance) C4'-P energy: -30.645
bonds (distance) P-C4' energy: -36.326
flat angles C4'-P-C4' energy: -40.312
flat angles P-C4'-P energy: -20.958
tors. eta vs tors. theta energy: -50.392
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: 5
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -548.456471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.456471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.098794 (E_RNA)
where:
Base-Base interactions energy: -380.314
where: short stacking energy: -152.780
Base-Backbone interact. energy: -0.753
local terms energy: -168.032038
where:
bonds (distance) C4'-P energy: -25.557
bonds (distance) P-C4' energy: -34.049
flat angles C4'-P-C4' energy: -38.053
flat angles P-C4'-P energy: -27.729
tors. eta vs tors. theta energy: -42.645
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -515.963344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.963344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.450081 (E_RNA)
where:
Base-Base interactions energy: -345.738
where: short stacking energy: -139.216
Base-Backbone interact. energy: -0.334
local terms energy: -170.378780
where:
bonds (distance) C4'-P energy: -37.285
bonds (distance) P-C4' energy: -30.628
flat angles C4'-P-C4' energy: -36.351
flat angles P-C4'-P energy: -22.660
tors. eta vs tors. theta energy: -43.454
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: 9
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -527.094931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.094931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.438078 (E_RNA)
where:
Base-Base interactions energy: -355.120
where: short stacking energy: -152.487
Base-Backbone interact. energy: -0.977
local terms energy: -172.340808
where:
bonds (distance) C4'-P energy: -35.609
bonds (distance) P-C4' energy: -28.889
flat angles C4'-P-C4' energy: -36.452
flat angles P-C4'-P energy: -22.523
tors. eta vs tors. theta energy: -48.868
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -497.137697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.137697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.509640 (E_RNA)
where:
Base-Base interactions energy: -331.567
where: short stacking energy: -143.904
Base-Backbone interact. energy: -0.171
local terms energy: -165.771364
where:
bonds (distance) C4'-P energy: -29.669
bonds (distance) P-C4' energy: -35.597
flat angles C4'-P-C4' energy: -35.463
flat angles P-C4'-P energy: -19.893
tors. eta vs tors. theta energy: -45.149
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -488.294409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.294409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.254074 (E_RNA)
where:
Base-Base interactions energy: -344.202
where: short stacking energy: -141.042
Base-Backbone interact. energy: -0.263
local terms energy: -144.788925
where:
bonds (distance) C4'-P energy: -19.367
bonds (distance) P-C4' energy: -25.049
flat angles C4'-P-C4' energy: -35.171
flat angles P-C4'-P energy: -20.533
tors. eta vs tors. theta energy: -44.670
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: 7, replica: 7
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -488.848376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.848376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.315186 (E_RNA)
where:
Base-Base interactions energy: -348.404
where: short stacking energy: -134.863
Base-Backbone interact. energy: -0.838
local terms energy: -140.073649
where:
bonds (distance) C4'-P energy: -24.470
bonds (distance) P-C4' energy: -26.834
flat angles C4'-P-C4' energy: -33.271
flat angles P-C4'-P energy: -13.045
tors. eta vs tors. theta energy: -42.453
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -445.503693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.503693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.153490 (E_RNA)
where:
Base-Base interactions energy: -318.682
where: short stacking energy: -127.659
Base-Backbone interact. energy: -0.900
local terms energy: -126.572222
where:
bonds (distance) C4'-P energy: -22.774
bonds (distance) P-C4' energy: -30.713
flat angles C4'-P-C4' energy: -25.246
flat angles P-C4'-P energy: -18.047
tors. eta vs tors. theta energy: -29.793
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -471.625592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.625592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.060590 (E_RNA)
where:
Base-Base interactions energy: -323.855
where: short stacking energy: -138.052
Base-Backbone interact. energy: -0.098
local terms energy: -148.107500
where:
bonds (distance) C4'-P energy: -23.316
bonds (distance) P-C4' energy: -30.993
flat angles C4'-P-C4' energy: -29.228
flat angles P-C4'-P energy: -23.798
tors. eta vs tors. theta energy: -40.772
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: 487
Temperature: 1.350000
Total energy: -451.684526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.684526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.297744 (E_RNA)
where:
Base-Base interactions energy: -301.170
where: short stacking energy: -123.448
Base-Backbone interact. energy: -0.527
local terms energy: -151.600466
where:
bonds (distance) C4'-P energy: -28.251
bonds (distance) P-C4' energy: -32.520
flat angles C4'-P-C4' energy: -35.344
flat angles P-C4'-P energy: -21.749
tors. eta vs tors. theta energy: -33.737
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -555.869282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.869282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.527229 (E_RNA)
where:
Base-Base interactions energy: -371.264
where: short stacking energy: -158.565
Base-Backbone interact. energy: 0.580
local terms energy: -185.843369
where:
bonds (distance) C4'-P energy: -36.717
bonds (distance) P-C4' energy: -35.073
flat angles C4'-P-C4' energy: -36.895
flat angles P-C4'-P energy: -26.970
tors. eta vs tors. theta energy: -50.188
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -545.741818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.741818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.870712 (E_RNA)
where:
Base-Base interactions energy: -378.474
where: short stacking energy: -158.729
Base-Backbone interact. energy: 1.054
local terms energy: -168.450273
where:
bonds (distance) C4'-P energy: -29.741
bonds (distance) P-C4' energy: -36.534
flat angles C4'-P-C4' energy: -36.877
flat angles P-C4'-P energy: -20.910
tors. eta vs tors. theta energy: -44.388
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -525.854506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.854506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.339343 (E_RNA)
where:
Base-Base interactions energy: -350.505
where: short stacking energy: -138.714
Base-Backbone interact. energy: -0.661
local terms energy: -175.173156
where:
bonds (distance) C4'-P energy: -33.805
bonds (distance) P-C4' energy: -38.734
flat angles C4'-P-C4' energy: -37.443
flat angles P-C4'-P energy: -25.516
tors. eta vs tors. theta energy: -39.675
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -518.691145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.691145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.746537 (E_RNA)
where:
Base-Base interactions energy: -351.671
where: short stacking energy: -154.576
Base-Backbone interact. energy: 0.814
local terms energy: -168.890365
where:
bonds (distance) C4'-P energy: -33.223
bonds (distance) P-C4' energy: -34.474
flat angles C4'-P-C4' energy: -36.682
flat angles P-C4'-P energy: -19.567
tors. eta vs tors. theta energy: -44.945
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: 5, replica: 10
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -496.674949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.674949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.696751 (E_RNA)
where:
Base-Base interactions energy: -335.648
where: short stacking energy: -131.686
Base-Backbone interact. energy: -0.084
local terms energy: -161.964445
where:
bonds (distance) C4'-P energy: -34.727
bonds (distance) P-C4' energy: -30.122
flat angles C4'-P-C4' energy: -31.112
flat angles P-C4'-P energy: -21.761
tors. eta vs tors. theta energy: -44.243
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -499.312944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.312944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.087216 (E_RNA)
where:
Base-Base interactions energy: -337.815
where: short stacking energy: -131.171
Base-Backbone interact. energy: -0.074
local terms energy: -162.197782
where:
bonds (distance) C4'-P energy: -29.823
bonds (distance) P-C4' energy: -35.255
flat angles C4'-P-C4' energy: -33.535
flat angles P-C4'-P energy: -19.266
tors. eta vs tors. theta energy: -44.319
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: 7, replica: 3
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -486.826811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.826811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.278810 (E_RNA)
where:
Base-Base interactions energy: -344.818
where: short stacking energy: -137.097
Base-Backbone interact. energy: 0.935
local terms energy: -143.396507
where:
bonds (distance) C4'-P energy: -22.290
bonds (distance) P-C4' energy: -25.286
flat angles C4'-P-C4' energy: -29.650
flat angles P-C4'-P energy: -17.075
tors. eta vs tors. theta energy: -49.095
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -484.099513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.099513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.255459 (E_RNA)
where:
Base-Base interactions energy: -330.539
where: short stacking energy: -135.505
Base-Backbone interact. energy: 1.038
local terms energy: -155.754500
where:
bonds (distance) C4'-P energy: -30.157
bonds (distance) P-C4' energy: -28.484
flat angles C4'-P-C4' energy: -36.491
flat angles P-C4'-P energy: -14.955
tors. eta vs tors. theta energy: -45.668
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -465.255505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.255505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.554901 (E_RNA)
where:
Base-Base interactions energy: -309.935
where: short stacking energy: -121.277
Base-Backbone interact. energy: -0.867
local terms energy: -155.752674
where:
bonds (distance) C4'-P energy: -24.903
bonds (distance) P-C4' energy: -31.414
flat angles C4'-P-C4' energy: -36.280
flat angles P-C4'-P energy: -22.300
tors. eta vs tors. theta energy: -40.857
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: 10, replica: 4
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -453.824821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.824821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.592289 (E_RNA)
where:
Base-Base interactions energy: -327.948
where: short stacking energy: -130.635
Base-Backbone interact. energy: -1.037
local terms energy: -125.606953
where:
bonds (distance) C4'-P energy: -23.563
bonds (distance) P-C4' energy: -22.083
flat angles C4'-P-C4' energy: -29.292
flat angles P-C4'-P energy: -18.502
tors. eta vs tors. theta energy: -32.167
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -555.197650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.197650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.487805 (E_RNA)
where:
Base-Base interactions energy: -380.032
where: short stacking energy: -155.710
Base-Backbone interact. energy: 0.496
local terms energy: -175.951812
where:
bonds (distance) C4'-P energy: -37.212
bonds (distance) P-C4' energy: -32.213
flat angles C4'-P-C4' energy: -34.858
flat angles P-C4'-P energy: -25.435
tors. eta vs tors. theta energy: -46.234
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: 8
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -531.709851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.709851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.312004 (E_RNA)
where:
Base-Base interactions energy: -359.613
where: short stacking energy: -152.658
Base-Backbone interact. energy: -0.261
local terms energy: -172.438520
where:
bonds (distance) C4'-P energy: -32.231
bonds (distance) P-C4' energy: -31.238
flat angles C4'-P-C4' energy: -37.421
flat angles P-C4'-P energy: -26.142
tors. eta vs tors. theta energy: -45.406
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -541.949559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.949559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.222101 (E_RNA)
where:
Base-Base interactions energy: -370.104
where: short stacking energy: -146.198
Base-Backbone interact. energy: -0.433
local terms energy: -171.684880
where:
bonds (distance) C4'-P energy: -30.277
bonds (distance) P-C4' energy: -34.100
flat angles C4'-P-C4' energy: -37.821
flat angles P-C4'-P energy: -26.781
tors. eta vs tors. theta energy: -42.706
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: 9
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -533.267235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.267235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.073798 (E_RNA)
where:
Base-Base interactions energy: -364.491
where: short stacking energy: -149.378
Base-Backbone interact. energy: 0.129
local terms energy: -169.711743
where:
bonds (distance) C4'-P energy: -28.180
bonds (distance) P-C4' energy: -36.703
flat angles C4'-P-C4' energy: -33.174
flat angles P-C4'-P energy: -23.646
tors. eta vs tors. theta energy: -48.008
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: 5, replica: 10
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -504.299696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.299696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.785675 (E_RNA)
where:
Base-Base interactions energy: -351.077
where: short stacking energy: -148.774
Base-Backbone interact. energy: -0.153
local terms energy: -153.555982
where:
bonds (distance) C4'-P energy: -32.082
bonds (distance) P-C4' energy: -27.849
flat angles C4'-P-C4' energy: -32.268
flat angles P-C4'-P energy: -17.787
tors. eta vs tors. theta energy: -43.570
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -512.127113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.127113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.668425 (E_RNA)
where:
Base-Base interactions energy: -358.264
where: short stacking energy: -139.376
Base-Backbone interact. energy: -1.793
local terms energy: -152.611826
where:
bonds (distance) C4'-P energy: -26.735
bonds (distance) P-C4' energy: -30.555
flat angles C4'-P-C4' energy: -33.439
flat angles P-C4'-P energy: -23.680
tors. eta vs tors. theta energy: -38.203
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: 1
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -487.007774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.007774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.550487 (E_RNA)
where:
Base-Base interactions energy: -338.255
where: short stacking energy: -139.397
Base-Backbone interact. energy: -0.267
local terms energy: -149.028042
where:
bonds (distance) C4'-P energy: -30.004
bonds (distance) P-C4' energy: -30.010
flat angles C4'-P-C4' energy: -36.125
flat angles P-C4'-P energy: -13.142
tors. eta vs tors. theta energy: -39.746
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: 489
Temperature: 1.250000
Total energy: -462.472195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.472195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.615843 (E_RNA)
where:
Base-Base interactions energy: -325.294
where: short stacking energy: -136.956
Base-Backbone interact. energy: -0.366
local terms energy: -136.955335
where:
bonds (distance) C4'-P energy: -26.009
bonds (distance) P-C4' energy: -21.826
flat angles C4'-P-C4' energy: -32.591
flat angles P-C4'-P energy: -20.302
tors. eta vs tors. theta energy: -36.228
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -439.224110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.224110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.631643 (E_RNA)
where:
Base-Base interactions energy: -297.580
where: short stacking energy: -115.497
Base-Backbone interact. energy: 0.087
local terms energy: -143.138660
where:
bonds (distance) C4'-P energy: -23.580
bonds (distance) P-C4' energy: -26.365
flat angles C4'-P-C4' energy: -31.524
flat angles P-C4'-P energy: -26.310
tors. eta vs tors. theta energy: -35.360
Dist. restrs. and SS energy: 1.408 (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: 4
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -446.042771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.042771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.870922 (E_RNA)
where:
Base-Base interactions energy: -314.148
where: short stacking energy: -113.175
Base-Backbone interact. energy: -0.250
local terms energy: -132.473125
where:
bonds (distance) C4'-P energy: -20.601
bonds (distance) P-C4' energy: -31.431
flat angles C4'-P-C4' energy: -30.359
flat angles P-C4'-P energy: -15.436
tors. eta vs tors. theta energy: -34.647
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: 8
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -539.677469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.677469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.026482 (E_RNA)
where:
Base-Base interactions energy: -366.108
where: short stacking energy: -160.525
Base-Backbone interact. energy: -0.297
local terms energy: -173.621515
where:
bonds (distance) C4'-P energy: -34.697
bonds (distance) P-C4' energy: -34.265
flat angles C4'-P-C4' energy: -36.794
flat angles P-C4'-P energy: -21.510
tors. eta vs tors. theta energy: -46.355
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -548.177415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.177415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.378322 (E_RNA)
where:
Base-Base interactions energy: -372.563
where: short stacking energy: -155.109
Base-Backbone interact. energy: -0.999
local terms energy: -174.816392
where:
bonds (distance) C4'-P energy: -35.564
bonds (distance) P-C4' energy: -35.498
flat angles C4'-P-C4' energy: -35.413
flat angles P-C4'-P energy: -23.427
tors. eta vs tors. theta energy: -44.914
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -521.093695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.093695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.021919 (E_RNA)
where:
Base-Base interactions energy: -364.540
where: short stacking energy: -147.929
Base-Backbone interact. energy: -0.414
local terms energy: -157.068044
where:
bonds (distance) C4'-P energy: -29.904
bonds (distance) P-C4' energy: -34.373
flat angles C4'-P-C4' energy: -34.508
flat angles P-C4'-P energy: -18.234
tors. eta vs tors. theta energy: -40.049
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: 4, replica: 9
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -521.701834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.701834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.072549 (E_RNA)
where:
Base-Base interactions energy: -364.241
where: short stacking energy: -148.023
Base-Backbone interact. energy: -0.995
local terms energy: -156.836905
where:
bonds (distance) C4'-P energy: -24.543
bonds (distance) P-C4' energy: -30.146
flat angles C4'-P-C4' energy: -32.552
flat angles P-C4'-P energy: -19.755
tors. eta vs tors. theta energy: -49.842
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -510.921545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.921545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.102967 (E_RNA)
where:
Base-Base interactions energy: -354.370
where: short stacking energy: -143.135
Base-Backbone interact. energy: 4.161
local terms energy: -160.894160
where:
bonds (distance) C4'-P energy: -30.435
bonds (distance) P-C4' energy: -31.847
flat angles C4'-P-C4' energy: -37.984
flat angles P-C4'-P energy: -19.928
tors. eta vs tors. theta energy: -40.701
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -470.218472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.218472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.706814 (E_RNA)
where:
Base-Base interactions energy: -316.019
where: short stacking energy: -118.170
Base-Backbone interact. energy: -0.160
local terms energy: -154.527611
where:
bonds (distance) C4'-P energy: -24.013
bonds (distance) P-C4' energy: -31.842
flat angles C4'-P-C4' energy: -31.440
flat angles P-C4'-P energy: -27.699
tors. eta vs tors. theta energy: -39.533
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: 1
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -485.006523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.006523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.276471 (E_RNA)
where:
Base-Base interactions energy: -337.467
where: short stacking energy: -137.467
Base-Backbone interact. energy: 0.008
local terms energy: -148.817637
where:
bonds (distance) C4'-P energy: -22.805
bonds (distance) P-C4' energy: -31.332
flat angles C4'-P-C4' energy: -32.537
flat angles P-C4'-P energy: -27.530
tors. eta vs tors. theta energy: -34.614
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: 2
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -468.628502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.628502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.437461 (E_RNA)
where:
Base-Base interactions energy: -322.474
where: short stacking energy: -136.537
Base-Backbone interact. energy: 0.498
local terms energy: -147.461990
where:
bonds (distance) C4'-P energy: -32.571
bonds (distance) P-C4' energy: -24.156
flat angles C4'-P-C4' energy: -30.111
flat angles P-C4'-P energy: -18.036
tors. eta vs tors. theta energy: -42.588
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: 7
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -475.983938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.983938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.681350 (E_RNA)
where:
Base-Base interactions energy: -330.202
where: short stacking energy: -137.594
Base-Backbone interact. energy: -0.028
local terms energy: -146.451235
where:
bonds (distance) C4'-P energy: -32.332
bonds (distance) P-C4' energy: -29.928
flat angles C4'-P-C4' energy: -28.073
flat angles P-C4'-P energy: -19.605
tors. eta vs tors. theta energy: -36.513
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: 10, replica: 4
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -435.984053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.984053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.965469 (E_RNA)
where:
Base-Base interactions energy: -302.827
where: short stacking energy: -121.789
Base-Backbone interact. energy: -0.212
local terms energy: -133.926563
where:
bonds (distance) C4'-P energy: -22.988
bonds (distance) P-C4' energy: -33.609
flat angles C4'-P-C4' energy: -27.969
flat angles P-C4'-P energy: -21.179
tors. eta vs tors. theta energy: -28.182
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: 1, replica: 8
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -543.912417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.912417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.156480 (E_RNA)
where:
Base-Base interactions energy: -360.419
where: short stacking energy: -155.919
Base-Backbone interact. energy: 2.385
local terms energy: -187.122195
where:
bonds (distance) C4'-P energy: -33.569
bonds (distance) P-C4' energy: -37.431
flat angles C4'-P-C4' energy: -38.417
flat angles P-C4'-P energy: -31.056
tors. eta vs tors. theta energy: -46.649
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: 2, replica: 5
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -543.045756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.045756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.228960 (E_RNA)
where:
Base-Base interactions energy: -374.772
where: short stacking energy: -153.736
Base-Backbone interact. energy: -0.976
local terms energy: -167.480924
where:
bonds (distance) C4'-P energy: -29.232
bonds (distance) P-C4' energy: -33.043
flat angles C4'-P-C4' energy: -39.315
flat angles P-C4'-P energy: -20.958
tors. eta vs tors. theta energy: -44.933
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: 3, replica: 6
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -531.382772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.382772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.104750 (E_RNA)
where:
Base-Base interactions energy: -365.855
where: short stacking energy: -148.802
Base-Backbone interact. energy: -0.357
local terms energy: -165.893484
where:
bonds (distance) C4'-P energy: -31.115
bonds (distance) P-C4' energy: -35.518
flat angles C4'-P-C4' energy: -38.242
flat angles P-C4'-P energy: -21.303
tors. eta vs tors. theta energy: -39.716
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -528.807751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.807751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.778971 (E_RNA)
where:
Base-Base interactions energy: -372.317
where: short stacking energy: -143.705
Base-Backbone interact. energy: -0.176
local terms energy: -157.285412
where:
bonds (distance) C4'-P energy: -26.692
bonds (distance) P-C4' energy: -26.533
flat angles C4'-P-C4' energy: -32.700
flat angles P-C4'-P energy: -27.776
tors. eta vs tors. theta energy: -43.584
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: 9
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -518.205744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.205744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.769212 (E_RNA)
where:
Base-Base interactions energy: -353.013
where: short stacking energy: -153.356
Base-Backbone interact. energy: -0.130
local terms energy: -165.626195
where:
bonds (distance) C4'-P energy: -33.478
bonds (distance) P-C4' energy: -29.696
flat angles C4'-P-C4' energy: -35.793
flat angles P-C4'-P energy: -22.935
tors. eta vs tors. theta energy: -43.723
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -495.739426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.739426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.291056 (E_RNA)
where:
Base-Base interactions energy: -347.834
where: short stacking energy: -135.785
Base-Backbone interact. energy: -0.455
local terms energy: -148.001558
where:
bonds (distance) C4'-P energy: -19.285
bonds (distance) P-C4' energy: -34.405
flat angles C4'-P-C4' energy: -34.790
flat angles P-C4'-P energy: -19.219
tors. eta vs tors. theta energy: -40.303
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -474.431632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.431632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.962805 (E_RNA)
where:
Base-Base interactions energy: -321.987
where: short stacking energy: -127.106
Base-Backbone interact. energy: 0.385
local terms energy: -153.360809
where:
bonds (distance) C4'-P energy: -29.604
bonds (distance) P-C4' energy: -33.929
flat angles C4'-P-C4' energy: -28.751
flat angles P-C4'-P energy: -21.536
tors. eta vs tors. theta energy: -39.540
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: 2
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -467.134231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.134231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.787397 (E_RNA)
where:
Base-Base interactions energy: -320.406
where: short stacking energy: -128.363
Base-Backbone interact. energy: -0.498
local terms energy: -146.883314
where:
bonds (distance) C4'-P energy: -23.820
bonds (distance) P-C4' energy: -32.627
flat angles C4'-P-C4' energy: -34.884
flat angles P-C4'-P energy: -14.125
tors. eta vs tors. theta energy: -41.427
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: 7
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -452.192923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.192923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.720527 (E_RNA)
where:
Base-Base interactions energy: -319.039
where: short stacking energy: -114.275
Base-Backbone interact. energy: -0.430
local terms energy: -133.251751
where:
bonds (distance) C4'-P energy: -23.709
bonds (distance) P-C4' energy: -22.607
flat angles C4'-P-C4' energy: -33.939
flat angles P-C4'-P energy: -17.978
tors. eta vs tors. theta energy: -35.019
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -432.579531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.579531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.579767 (E_RNA)
where:
Base-Base interactions energy: -314.401
where: short stacking energy: -110.029
Base-Backbone interact. energy: 0.356
local terms energy: -119.533895
where:
bonds (distance) C4'-P energy: -17.917
bonds (distance) P-C4' energy: -19.922
flat angles C4'-P-C4' energy: -26.077
flat angles P-C4'-P energy: -22.964
tors. eta vs tors. theta energy: -32.655
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -563.714441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.714441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.395422 (E_RNA)
where:
Base-Base interactions energy: -380.231
where: short stacking energy: -158.802
Base-Backbone interact. energy: -0.831
local terms energy: -183.333504
where:
bonds (distance) C4'-P energy: -34.576
bonds (distance) P-C4' energy: -36.398
flat angles C4'-P-C4' energy: -38.093
flat angles P-C4'-P energy: -26.484
tors. eta vs tors. theta energy: -47.783
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: 8
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -545.472448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.472448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.146138 (E_RNA)
where:
Base-Base interactions energy: -372.537
where: short stacking energy: -158.862
Base-Backbone interact. energy: -0.305
local terms energy: -173.303782
where:
bonds (distance) C4'-P energy: -28.505
bonds (distance) P-C4' energy: -32.126
flat angles C4'-P-C4' energy: -36.562
flat angles P-C4'-P energy: -25.788
tors. eta vs tors. theta energy: -50.322
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: 3, replica: 6
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -523.542646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.542646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.544886 (E_RNA)
where:
Base-Base interactions energy: -365.221
where: short stacking energy: -148.093
Base-Backbone interact. energy: 1.362
local terms energy: -160.685377
where:
bonds (distance) C4'-P energy: -35.464
bonds (distance) P-C4' energy: -30.630
flat angles C4'-P-C4' energy: -29.758
flat angles P-C4'-P energy: -19.826
tors. eta vs tors. theta energy: -45.007
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -521.297001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.297001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.619538 (E_RNA)
where:
Base-Base interactions energy: -361.917
where: short stacking energy: -141.664
Base-Backbone interact. energy: -0.653
local terms energy: -159.049091
where:
bonds (distance) C4'-P energy: -28.567
bonds (distance) P-C4' energy: -34.734
flat angles C4'-P-C4' energy: -33.874
flat angles P-C4'-P energy: -19.456
tors. eta vs tors. theta energy: -42.417
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: 1
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -494.751808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.751808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.479422 (E_RNA)
where:
Base-Base interactions energy: -335.121
where: short stacking energy: -134.760
Base-Backbone interact. energy: -0.390
local terms energy: -159.968079
where:
bonds (distance) C4'-P energy: -35.222
bonds (distance) P-C4' energy: -37.368
flat angles C4'-P-C4' energy: -32.595
flat angles P-C4'-P energy: -13.350
tors. eta vs tors. theta energy: -41.434
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: 9
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -507.694880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.694880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.138630 (E_RNA)
where:
Base-Base interactions energy: -346.933
where: short stacking energy: -143.882
Base-Backbone interact. energy: -0.320
local terms energy: -160.885453
where:
bonds (distance) C4'-P energy: -30.970
bonds (distance) P-C4' energy: -25.484
flat angles C4'-P-C4' energy: -33.905
flat angles P-C4'-P energy: -26.048
tors. eta vs tors. theta energy: -44.480
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: 7, replica: 2
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -471.020586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.020586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.383137 (E_RNA)
where:
Base-Base interactions energy: -318.766
where: short stacking energy: -134.161
Base-Backbone interact. energy: -0.391
local terms energy: -152.225755
where:
bonds (distance) C4'-P energy: -25.496
bonds (distance) P-C4' energy: -34.156
flat angles C4'-P-C4' energy: -28.537
flat angles P-C4'-P energy: -21.272
tors. eta vs tors. theta energy: -42.765
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -470.216331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.216331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.806730 (E_RNA)
where:
Base-Base interactions energy: -321.999
where: short stacking energy: -129.951
Base-Backbone interact. energy: -0.132
local terms energy: -148.676048
where:
bonds (distance) C4'-P energy: -25.225
bonds (distance) P-C4' energy: -28.703
flat angles C4'-P-C4' energy: -35.458
flat angles P-C4'-P energy: -19.403
tors. eta vs tors. theta energy: -39.887
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 492
Temperature: 1.300000
Total energy: -448.475310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.475310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.980442 (E_RNA)
where:
Base-Base interactions energy: -317.312
where: short stacking energy: -118.395
Base-Backbone interact. energy: -0.237
local terms energy: -131.430997
where:
bonds (distance) C4'-P energy: -22.567
bonds (distance) P-C4' energy: -23.968
flat angles C4'-P-C4' energy: -32.283
flat angles P-C4'-P energy: -15.947
tors. eta vs tors. theta energy: -36.667
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: 4
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -422.088660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.088660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.062582 (E_RNA)
where:
Base-Base interactions energy: -308.050
where: short stacking energy: -120.814
Base-Backbone interact. energy: -0.653
local terms energy: -114.359607
where:
bonds (distance) C4'-P energy: -18.019
bonds (distance) P-C4' energy: -21.300
flat angles C4'-P-C4' energy: -31.033
flat angles P-C4'-P energy: -13.482
tors. eta vs tors. theta energy: -30.526
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -568.017309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.017309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.406993 (E_RNA)
where:
Base-Base interactions energy: -382.343
where: short stacking energy: -173.617
Base-Backbone interact. energy: -0.418
local terms energy: -185.646015
where:
bonds (distance) C4'-P energy: -37.262
bonds (distance) P-C4' energy: -37.533
flat angles C4'-P-C4' energy: -35.869
flat angles P-C4'-P energy: -25.151
tors. eta vs tors. theta energy: -49.830
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -540.477040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.477040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.929741 (E_RNA)
where:
Base-Base interactions energy: -363.299
where: short stacking energy: -154.724
Base-Backbone interact. energy: 0.926
local terms energy: -178.556070
where:
bonds (distance) C4'-P energy: -30.589
bonds (distance) P-C4' energy: -36.372
flat angles C4'-P-C4' energy: -38.063
flat angles P-C4'-P energy: -23.246
tors. eta vs tors. theta energy: -50.286
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -533.943528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.943528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.407632 (E_RNA)
where:
Base-Base interactions energy: -363.923
where: short stacking energy: -139.701
Base-Backbone interact. energy: -1.152
local terms energy: -169.332329
where:
bonds (distance) C4'-P energy: -28.774
bonds (distance) P-C4' energy: -33.130
flat angles C4'-P-C4' energy: -33.787
flat angles P-C4'-P energy: -27.394
tors. eta vs tors. theta energy: -46.246
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -523.859678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.859678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.538625 (E_RNA)
where:
Base-Base interactions energy: -366.645
where: short stacking energy: -151.185
Base-Backbone interact. energy: 2.814
local terms energy: -160.707391
where:
bonds (distance) C4'-P energy: -31.983
bonds (distance) P-C4' energy: -33.495
flat angles C4'-P-C4' energy: -35.841
flat angles P-C4'-P energy: -15.072
tors. eta vs tors. theta energy: -44.317
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: 493
Temperature: 1.100000
Total energy: -510.734215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.734215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.931879 (E_RNA)
where:
Base-Base interactions energy: -355.513
where: short stacking energy: -144.626
Base-Backbone interact. energy: -0.447
local terms energy: -154.971227
where:
bonds (distance) C4'-P energy: -27.346
bonds (distance) P-C4' energy: -33.369
flat angles C4'-P-C4' energy: -32.103
flat angles P-C4'-P energy: -18.545
tors. eta vs tors. theta energy: -43.608
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -481.749702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.749702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.054952 (E_RNA)
where:
Base-Base interactions energy: -328.925
where: short stacking energy: -141.524
Base-Backbone interact. energy: -0.195
local terms energy: -152.934620
where:
bonds (distance) C4'-P energy: -35.751
bonds (distance) P-C4' energy: -31.913
flat angles C4'-P-C4' energy: -33.574
flat angles P-C4'-P energy: -9.835
tors. eta vs tors. theta energy: -41.862
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: 7, replica: 9
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -483.760783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.760783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.055505 (E_RNA)
where:
Base-Base interactions energy: -337.458
where: short stacking energy: -115.014
Base-Backbone interact. energy: 0.374
local terms energy: -146.971603
where:
bonds (distance) C4'-P energy: -26.970
bonds (distance) P-C4' energy: -35.434
flat angles C4'-P-C4' energy: -32.882
flat angles P-C4'-P energy: -19.381
tors. eta vs tors. theta energy: -32.305
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: 7
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -455.493588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.493588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.995939 (E_RNA)
where:
Base-Base interactions energy: -325.072
where: short stacking energy: -107.437
Base-Backbone interact. energy: -0.311
local terms energy: -130.613160
where:
bonds (distance) C4'-P energy: -27.294
bonds (distance) P-C4' energy: -32.698
flat angles C4'-P-C4' energy: -23.737
flat angles P-C4'-P energy: -17.023
tors. eta vs tors. theta energy: -29.862
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -441.456477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.456477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.683955 (E_RNA)
where:
Base-Base interactions energy: -295.264
where: short stacking energy: -113.211
Base-Backbone interact. energy: -0.594
local terms energy: -146.826218
where:
bonds (distance) C4'-P energy: -24.328
bonds (distance) P-C4' energy: -34.184
flat angles C4'-P-C4' energy: -32.799
flat angles P-C4'-P energy: -18.699
tors. eta vs tors. theta energy: -36.816
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: 4
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -457.810959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.810959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.177329 (E_RNA)
where:
Base-Base interactions energy: -320.516
where: short stacking energy: -127.908
Base-Backbone interact. energy: -0.184
local terms energy: -138.477248
where:
bonds (distance) C4'-P energy: -30.743
bonds (distance) P-C4' energy: -26.845
flat angles C4'-P-C4' energy: -27.530
flat angles P-C4'-P energy: -17.569
tors. eta vs tors. theta energy: -35.790
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -558.848326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.848326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.078201 (E_RNA)
where:
Base-Base interactions energy: -387.541
where: short stacking energy: -146.648
Base-Backbone interact. energy: -0.567
local terms energy: -170.970035
where:
bonds (distance) C4'-P energy: -31.895
bonds (distance) P-C4' energy: -36.684
flat angles C4'-P-C4' energy: -32.338
flat angles P-C4'-P energy: -22.906
tors. eta vs tors. theta energy: -47.147
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -544.269212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.269212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.736187 (E_RNA)
where:
Base-Base interactions energy: -365.229
where: short stacking energy: -147.596
Base-Backbone interact. energy: -0.227
local terms energy: -179.279434
where:
bonds (distance) C4'-P energy: -31.918
bonds (distance) P-C4' energy: -30.891
flat angles C4'-P-C4' energy: -37.481
flat angles P-C4'-P energy: -28.237
tors. eta vs tors. theta energy: -50.752
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: 3
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -533.826275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.826275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.468280 (E_RNA)
where:
Base-Base interactions energy: -370.466
where: short stacking energy: -152.403
Base-Backbone interact. energy: -0.554
local terms energy: -163.448453
where:
bonds (distance) C4'-P energy: -28.799
bonds (distance) P-C4' energy: -28.529
flat angles C4'-P-C4' energy: -35.193
flat angles P-C4'-P energy: -22.468
tors. eta vs tors. theta energy: -48.460
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: 6
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -527.989504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.989504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.353135 (E_RNA)
where:
Base-Base interactions energy: -361.967
where: short stacking energy: -153.717
Base-Backbone interact. energy: 0.583
local terms energy: -166.969226
where:
bonds (distance) C4'-P energy: -30.054
bonds (distance) P-C4' energy: -28.207
flat angles C4'-P-C4' energy: -38.525
flat angles P-C4'-P energy: -21.513
tors. eta vs tors. theta energy: -48.670
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: 2
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -490.864980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.864980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.788055 (E_RNA)
where:
Base-Base interactions energy: -332.299
where: short stacking energy: -138.989
Base-Backbone interact. energy: -0.166
local terms energy: -159.323579
where:
bonds (distance) C4'-P energy: -30.016
bonds (distance) P-C4' energy: -33.639
flat angles C4'-P-C4' energy: -34.570
flat angles P-C4'-P energy: -17.324
tors. eta vs tors. theta energy: -43.775
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: 6, replica: 1
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -505.614143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.614143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.502935 (E_RNA)
where:
Base-Base interactions energy: -353.034
where: short stacking energy: -142.441
Base-Backbone interact. energy: -0.253
local terms energy: -153.215841
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -28.917
flat angles C4'-P-C4' energy: -34.170
flat angles P-C4'-P energy: -20.659
tors. eta vs tors. theta energy: -43.012
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: 7
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -486.702868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.702868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.538407 (E_RNA)
where:
Base-Base interactions energy: -350.251
where: short stacking energy: -133.547
Base-Backbone interact. energy: -1.510
local terms energy: -135.777184
where:
bonds (distance) C4'-P energy: -16.963
bonds (distance) P-C4' energy: -27.689
flat angles C4'-P-C4' energy: -32.607
flat angles P-C4'-P energy: -24.907
tors. eta vs tors. theta energy: -33.612
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: 8, replica: 9
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -455.166468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.166468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.713524 (E_RNA)
where:
Base-Base interactions energy: -327.924
where: short stacking energy: -124.710
Base-Backbone interact. energy: -1.074
local terms energy: -126.715557
where:
bonds (distance) C4'-P energy: -24.639
bonds (distance) P-C4' energy: -26.285
flat angles C4'-P-C4' energy: -22.351
flat angles P-C4'-P energy: -24.349
tors. eta vs tors. theta energy: -29.091
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -451.270503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.270503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.052543 (E_RNA)
where:
Base-Base interactions energy: -312.538
where: short stacking energy: -127.517
Base-Backbone interact. energy: -0.845
local terms energy: -139.670083
where:
bonds (distance) C4'-P energy: -23.018
bonds (distance) P-C4' energy: -21.146
flat angles C4'-P-C4' energy: -33.451
flat angles P-C4'-P energy: -19.703
tors. eta vs tors. theta energy: -42.352
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -429.802538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.802538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.898549 (E_RNA)
where:
Base-Base interactions energy: -300.525
where: short stacking energy: -117.873
Base-Backbone interact. energy: -0.184
local terms energy: -130.189347
where:
bonds (distance) C4'-P energy: -28.660
bonds (distance) P-C4' energy: -18.593
flat angles C4'-P-C4' energy: -32.574
flat angles P-C4'-P energy: -14.759
tors. eta vs tors. theta energy: -35.603
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -566.691240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.691240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.276997 (E_RNA)
where:
Base-Base interactions energy: -386.214
where: short stacking energy: -149.283
Base-Backbone interact. energy: -1.393
local terms energy: -179.670318
where:
bonds (distance) C4'-P energy: -33.105
bonds (distance) P-C4' energy: -36.253
flat angles C4'-P-C4' energy: -34.868
flat angles P-C4'-P energy: -27.280
tors. eta vs tors. theta energy: -48.164
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: 3
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -540.997808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.997808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.781691 (E_RNA)
where:
Base-Base interactions energy: -366.480
where: short stacking energy: -156.061
Base-Backbone interact. energy: -0.507
local terms energy: -174.794100
where:
bonds (distance) C4'-P energy: -31.126
bonds (distance) P-C4' energy: -32.967
flat angles C4'-P-C4' energy: -38.427
flat angles P-C4'-P energy: -24.556
tors. eta vs tors. theta energy: -47.718
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -519.519455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.519455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.179568 (E_RNA)
where:
Base-Base interactions energy: -342.978
where: short stacking energy: -142.183
Base-Backbone interact. energy: -0.009
local terms energy: -177.192421
where:
bonds (distance) C4'-P energy: -35.027
bonds (distance) P-C4' energy: -35.440
flat angles C4'-P-C4' energy: -33.159
flat angles P-C4'-P energy: -26.150
tors. eta vs tors. theta energy: -47.417
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: 4, replica: 6
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -517.261715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.261715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.923393 (E_RNA)
where:
Base-Base interactions energy: -351.372
where: short stacking energy: -147.854
Base-Backbone interact. energy: -0.967
local terms energy: -165.584125
where:
bonds (distance) C4'-P energy: -27.391
bonds (distance) P-C4' energy: -33.760
flat angles C4'-P-C4' energy: -34.903
flat angles P-C4'-P energy: -23.895
tors. eta vs tors. theta energy: -45.635
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -490.836245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.836245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.442341 (E_RNA)
where:
Base-Base interactions energy: -342.315
where: short stacking energy: -146.026
Base-Backbone interact. energy: -0.536
local terms energy: -148.591464
where:
bonds (distance) C4'-P energy: -24.038
bonds (distance) P-C4' energy: -29.023
flat angles C4'-P-C4' energy: -31.251
flat angles P-C4'-P energy: -19.771
tors. eta vs tors. theta energy: -44.508
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: 1
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -487.582548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.582548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.159528 (E_RNA)
where:
Base-Base interactions energy: -347.389
where: short stacking energy: -138.110
Base-Backbone interact. energy: 2.582
local terms energy: -143.352122
where:
bonds (distance) C4'-P energy: -28.672
bonds (distance) P-C4' energy: -24.515
flat angles C4'-P-C4' energy: -30.396
flat angles P-C4'-P energy: -22.470
tors. eta vs tors. theta energy: -37.299
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -485.117631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.117631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.524656 (E_RNA)
where:
Base-Base interactions energy: -332.047
where: short stacking energy: -132.280
Base-Backbone interact. energy: -0.618
local terms energy: -152.859606
where:
bonds (distance) C4'-P energy: -30.421
bonds (distance) P-C4' energy: -32.431
flat angles C4'-P-C4' energy: -32.592
flat angles P-C4'-P energy: -24.863
tors. eta vs tors. theta energy: -32.552
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -459.799689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.799689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.609877 (E_RNA)
where:
Base-Base interactions energy: -309.240
where: short stacking energy: -118.883
Base-Backbone interact. energy: -0.433
local terms energy: -150.936614
where:
bonds (distance) C4'-P energy: -30.859
bonds (distance) P-C4' energy: -28.923
flat angles C4'-P-C4' energy: -27.098
flat angles P-C4'-P energy: -24.676
tors. eta vs tors. theta energy: -39.381
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -452.470951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.470951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.604096 (E_RNA)
where:
Base-Base interactions energy: -331.692
where: short stacking energy: -125.407
Base-Backbone interact. energy: -0.835
local terms energy: -120.076868
where:
bonds (distance) C4'-P energy: -22.677
bonds (distance) P-C4' energy: -21.967
flat angles C4'-P-C4' energy: -27.256
flat angles P-C4'-P energy: -15.670
tors. eta vs tors. theta energy: -32.507
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: 10, replica: 10
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -423.846721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.846721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.966474 (E_RNA)
where:
Base-Base interactions energy: -288.512
where: short stacking energy: -114.554
Base-Backbone interact. energy: 0.808
local terms energy: -139.262229
where:
bonds (distance) C4'-P energy: -18.491
bonds (distance) P-C4' energy: -31.007
flat angles C4'-P-C4' energy: -36.447
flat angles P-C4'-P energy: -19.399
tors. eta vs tors. theta energy: -33.918
Dist. restrs. and SS energy: 3.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -581.574495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.574495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.926382 (E_RNA)
where:
Base-Base interactions energy: -394.894
where: short stacking energy: -159.438
Base-Backbone interact. energy: -0.008
local terms energy: -187.024881
where:
bonds (distance) C4'-P energy: -34.322
bonds (distance) P-C4' energy: -36.917
flat angles C4'-P-C4' energy: -38.300
flat angles P-C4'-P energy: -28.311
tors. eta vs tors. theta energy: -49.176
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: 3
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -549.782689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.782689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.959249 (E_RNA)
where:
Base-Base interactions energy: -392.616
where: short stacking energy: -150.345
Base-Backbone interact. energy: 0.214
local terms energy: -157.557545
where:
bonds (distance) C4'-P energy: -27.688
bonds (distance) P-C4' energy: -36.662
flat angles C4'-P-C4' energy: -32.160
flat angles P-C4'-P energy: -20.106
tors. eta vs tors. theta energy: -40.941
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -519.290084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.290084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.927137 (E_RNA)
where:
Base-Base interactions energy: -365.593
where: short stacking energy: -152.536
Base-Backbone interact. energy: -0.175
local terms energy: -154.159279
where:
bonds (distance) C4'-P energy: -25.521
bonds (distance) P-C4' energy: -28.999
flat angles C4'-P-C4' energy: -30.542
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -47.299
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -518.951630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.951630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.515598 (E_RNA)
where:
Base-Base interactions energy: -350.360
where: short stacking energy: -134.880
Base-Backbone interact. energy: -2.468
local terms energy: -166.687026
where:
bonds (distance) C4'-P energy: -27.257
bonds (distance) P-C4' energy: -33.729
flat angles C4'-P-C4' energy: -37.399
flat angles P-C4'-P energy: -25.021
tors. eta vs tors. theta energy: -43.280
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -503.737112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.737112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.022428 (E_RNA)
where:
Base-Base interactions energy: -348.604
where: short stacking energy: -130.810
Base-Backbone interact. energy: -1.315
local terms energy: -154.103355
where:
bonds (distance) C4'-P energy: -32.136
bonds (distance) P-C4' energy: -29.189
flat angles C4'-P-C4' energy: -36.216
flat angles P-C4'-P energy: -19.818
tors. eta vs tors. theta energy: -36.745
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -492.249988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.249988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.333435 (E_RNA)
where:
Base-Base interactions energy: -331.119
where: short stacking energy: -133.988
Base-Backbone interact. energy: -0.116
local terms energy: -161.098361
where:
bonds (distance) C4'-P energy: -32.373
bonds (distance) P-C4' energy: -30.635
flat angles C4'-P-C4' energy: -31.938
flat angles P-C4'-P energy: -22.571
tors. eta vs tors. theta energy: -43.581
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: 7, replica: 4
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -476.126817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.126817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.847657 (E_RNA)
where:
Base-Base interactions energy: -320.335
where: short stacking energy: -134.979
Base-Backbone interact. energy: -0.044
local terms energy: -156.468880
where:
bonds (distance) C4'-P energy: -32.193
bonds (distance) P-C4' energy: -30.417
flat angles C4'-P-C4' energy: -37.300
flat angles P-C4'-P energy: -19.435
tors. eta vs tors. theta energy: -37.123
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: 8, replica: 7
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -481.101704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.101704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.166872 (E_RNA)
where:
Base-Base interactions energy: -336.734
where: short stacking energy: -138.032
Base-Backbone interact. energy: -0.487
local terms energy: -144.946034
where:
bonds (distance) C4'-P energy: -29.062
bonds (distance) P-C4' energy: -22.906
flat angles C4'-P-C4' energy: -33.959
flat angles P-C4'-P energy: -19.297
tors. eta vs tors. theta energy: -39.723
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -469.022327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.022327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.525260 (E_RNA)
where:
Base-Base interactions energy: -308.766
where: short stacking energy: -122.569
Base-Backbone interact. energy: -0.300
local terms energy: -160.459306
where:
bonds (distance) C4'-P energy: -25.613
bonds (distance) P-C4' energy: -36.380
flat angles C4'-P-C4' energy: -33.109
flat angles P-C4'-P energy: -28.622
tors. eta vs tors. theta energy: -36.734
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -415.019981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.019981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.023794 (E_RNA)
where:
Base-Base interactions energy: -280.731
where: short stacking energy: -103.528
Base-Backbone interact. energy: -0.568
local terms energy: -134.724689
where:
bonds (distance) C4'-P energy: -27.218
bonds (distance) P-C4' energy: -33.686
flat angles C4'-P-C4' energy: -29.423
flat angles P-C4'-P energy: -15.827
tors. eta vs tors. theta energy: -28.571
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: 1, replica: 5
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -557.636894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.636894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.917238 (E_RNA)
where:
Base-Base interactions energy: -394.076
where: short stacking energy: -152.676
Base-Backbone interact. energy: -0.668
local terms energy: -163.174061
where:
bonds (distance) C4'-P energy: -31.952
bonds (distance) P-C4' energy: -35.426
flat angles C4'-P-C4' energy: -35.340
flat angles P-C4'-P energy: -21.835
tors. eta vs tors. theta energy: -38.621
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -512.520822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.520822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.951421 (E_RNA)
where:
Base-Base interactions energy: -341.561
where: short stacking energy: -137.831
Base-Backbone interact. energy: -0.219
local terms energy: -171.172051
where:
bonds (distance) C4'-P energy: -35.988
bonds (distance) P-C4' energy: -33.135
flat angles C4'-P-C4' energy: -38.197
flat angles P-C4'-P energy: -24.037
tors. eta vs tors. theta energy: -39.815
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -536.397485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.397485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.944575 (E_RNA)
where:
Base-Base interactions energy: -379.999
where: short stacking energy: -160.048
Base-Backbone interact. energy: -1.079
local terms energy: -155.866334
where:
bonds (distance) C4'-P energy: -27.223
bonds (distance) P-C4' energy: -31.931
flat angles C4'-P-C4' energy: -31.138
flat angles P-C4'-P energy: -22.113
tors. eta vs tors. theta energy: -43.461
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: 6
=====================================
Write number: 497
Temperature: 1.050000
Total energy: -531.305759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.305759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.785175 (E_RNA)
where:
Base-Base interactions energy: -352.841
where: short stacking energy: -149.278
Base-Backbone interact. energy: -0.991
local terms energy: -177.953482
where:
bonds (distance) C4'-P energy: -31.676
bonds (distance) P-C4' energy: -38.384
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -18.576
tors. eta vs tors. theta energy: -52.607
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: 5, replica: 1
=====================================
Write number: 497
Temperature: 1.100000
Total energy: -513.678114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.678114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.545017 (E_RNA)
where:
Base-Base interactions energy: -345.616
where: short stacking energy: -145.120
Base-Backbone interact. energy: -0.640
local terms energy: -168.289111
where:
bonds (distance) C4'-P energy: -29.662
bonds (distance) P-C4' energy: -31.616
flat angles C4'-P-C4' energy: -30.898
flat angles P-C4'-P energy: -29.857
tors. eta vs tors. theta energy: -46.257
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: 6, replica: 2
=====================================
Write number: 497
Temperature: 1.150000
Total energy: -490.125337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.125337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.533199 (E_RNA)
where:
Base-Base interactions energy: -336.666
where: short stacking energy: -135.694
Base-Backbone interact. energy: -1.039
local terms energy: -152.829149
where:
bonds (distance) C4'-P energy: -26.306
bonds (distance) P-C4' energy: -29.243
flat angles C4'-P-C4' energy: -35.053
flat angles P-C4'-P energy: -15.892
tors. eta vs tors. theta energy: -46.336
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -468.969155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.969155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.973187 (E_RNA)
where:
Base-Base interactions energy: -323.092
where: short stacking energy: -130.514
Base-Backbone interact. energy: -0.204
local terms energy: -146.676612
where:
bonds (distance) C4'-P energy: -27.527
bonds (distance) P-C4' energy: -29.986
flat angles C4'-P-C4' energy: -33.265
flat angles P-C4'-P energy: -16.748
tors. eta vs tors. theta energy: -39.150
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -479.098631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.098631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.731777 (E_RNA)
where:
Base-Base interactions energy: -332.485
where: short stacking energy: -129.319
Base-Backbone interact. energy: 0.447
local terms energy: -147.693162
where:
bonds (distance) C4'-P energy: -25.994
bonds (distance) P-C4' energy: -30.878
flat angles C4'-P-C4' energy: -29.703
flat angles P-C4'-P energy: -23.093
tors. eta vs tors. theta energy: -38.025
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -466.259695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.259695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.793889 (E_RNA)
where:
Base-Base interactions energy: -325.689
where: short stacking energy: -118.467
Base-Backbone interact. energy: -0.640
local terms energy: -140.464178
where:
bonds (distance) C4'-P energy: -27.497
bonds (distance) P-C4' energy: -32.824
flat angles C4'-P-C4' energy: -25.438
flat angles P-C4'-P energy: -26.265
tors. eta vs tors. theta energy: -28.440
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -433.664625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.664625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.428643 (E_RNA)
where:
Base-Base interactions energy: -295.696
where: short stacking energy: -121.012
Base-Backbone interact. energy: -0.698
local terms energy: -139.034668
where:
bonds (distance) C4'-P energy: -23.982
bonds (distance) P-C4' energy: -25.755
flat angles C4'-P-C4' energy: -32.008
flat angles P-C4'-P energy: -23.697
tors. eta vs tors. theta energy: -33.594
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: 1, replica: 8
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -541.190941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.190941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.991011 (E_RNA)
where:
Base-Base interactions energy: -368.417
where: short stacking energy: -164.822
Base-Backbone interact. energy: -0.004
local terms energy: -173.569883
where:
bonds (distance) C4'-P energy: -31.564
bonds (distance) P-C4' energy: -33.493
flat angles C4'-P-C4' energy: -39.901
flat angles P-C4'-P energy: -23.636
tors. eta vs tors. theta energy: -44.976
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: 2, replica: 5
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -555.519377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.519377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.390491 (E_RNA)
where:
Base-Base interactions energy: -379.018
where: short stacking energy: -145.553
Base-Backbone interact. energy: -1.196
local terms energy: -176.176299
where:
bonds (distance) C4'-P energy: -36.329
bonds (distance) P-C4' energy: -32.300
flat angles C4'-P-C4' energy: -37.761
flat angles P-C4'-P energy: -26.421
tors. eta vs tors. theta energy: -43.366
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: 3, replica: 6
=====================================
Write number: 498
Temperature: 1.000000
Total energy: -530.476500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.476500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.947616 (E_RNA)
where:
Base-Base interactions energy: -369.192
where: short stacking energy: -145.929
Base-Backbone interact. energy: -1.426
local terms energy: -160.329400
where:
bonds (distance) C4'-P energy: -25.475
bonds (distance) P-C4' energy: -35.080
flat angles C4'-P-C4' energy: -35.663
flat angles P-C4'-P energy: -25.253
tors. eta vs tors. theta energy: -38.858
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: 3
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -521.609553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.609553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.862958 (E_RNA)
where:
Base-Base interactions energy: -350.564
where: short stacking energy: -141.454
Base-Backbone interact. energy: -1.814
local terms energy: -169.484919
where:
bonds (distance) C4'-P energy: -33.278
bonds (distance) P-C4' energy: -35.960
flat angles C4'-P-C4' energy: -36.178
flat angles P-C4'-P energy: -23.060
tors. eta vs tors. theta energy: -41.009
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: 2
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -513.079165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.079165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.213177 (E_RNA)
where:
Base-Base interactions energy: -344.086
where: short stacking energy: -149.335
Base-Backbone interact. energy: -0.792
local terms energy: -169.334983
where:
bonds (distance) C4'-P energy: -26.220
bonds (distance) P-C4' energy: -36.415
flat angles C4'-P-C4' energy: -35.738
flat angles P-C4'-P energy: -23.483
tors. eta vs tors. theta energy: -47.479
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 498
Temperature: 1.150000
Total energy: -517.900163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.900163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.119165 (E_RNA)
where:
Base-Base interactions energy: -361.557
where: short stacking energy: -140.291
Base-Backbone interact. energy: -0.169
local terms energy: -156.393443
where:
bonds (distance) C4'-P energy: -24.047
bonds (distance) P-C4' energy: -31.499
flat angles C4'-P-C4' energy: -34.989
flat angles P-C4'-P energy: -18.906
tors. eta vs tors. theta energy: -46.952
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: 498
Temperature: 1.200000
Total energy: -467.085624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.085624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.669478 (E_RNA)
where:
Base-Base interactions energy: -321.457
where: short stacking energy: -126.166
Base-Backbone interact. energy: -0.499
local terms energy: -148.713081
where:
bonds (distance) C4'-P energy: -22.588
bonds (distance) P-C4' energy: -27.089
flat angles C4'-P-C4' energy: -33.670
flat angles P-C4'-P energy: -24.863
tors. eta vs tors. theta energy: -40.503
Dist. restrs. and SS energy: 3.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -473.090060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.090060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.072837 (E_RNA)
where:
Base-Base interactions energy: -326.117
where: short stacking energy: -151.885
Base-Backbone interact. energy: 0.003
local terms energy: -147.958685
where:
bonds (distance) C4'-P energy: -29.984
bonds (distance) P-C4' energy: -27.009
flat angles C4'-P-C4' energy: -28.646
flat angles P-C4'-P energy: -20.071
tors. eta vs tors. theta energy: -42.248
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: 9, replica: 7
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -469.726114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.726114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.625002 (E_RNA)
where:
Base-Base interactions energy: -314.996
where: short stacking energy: -124.834
Base-Backbone interact. energy: 3.935
local terms energy: -159.563841
where:
bonds (distance) C4'-P energy: -30.492
bonds (distance) P-C4' energy: -38.161
flat angles C4'-P-C4' energy: -33.095
flat angles P-C4'-P energy: -23.359
tors. eta vs tors. theta energy: -34.457
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: 10, replica: 9
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -423.389271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.389271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.299270 (E_RNA)
where:
Base-Base interactions energy: -288.590
where: short stacking energy: -121.711
Base-Backbone interact. energy: -0.403
local terms energy: -135.306434
where:
bonds (distance) C4'-P energy: -31.992
bonds (distance) P-C4' energy: -30.025
flat angles C4'-P-C4' energy: -34.524
flat angles P-C4'-P energy: -15.909
tors. eta vs tors. theta energy: -22.856
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)
out arg RESULTS//1/AKR1B10_242_wt-61b03e24_01
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
==================================
temp. level: 1, replica: 8
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -551.244873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.244873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.788475 (E_RNA)
where:
Base-Base interactions energy: -375.787
where: short stacking energy: -157.964
Base-Backbone interact. energy: -0.593
local terms energy: -175.407912
where:
bonds (distance) C4'-P energy: -33.848
bonds (distance) P-C4' energy: -32.958
flat angles C4'-P-C4' energy: -36.474
flat angles P-C4'-P energy: -25.921
tors. eta vs tors. theta energy: -46.207
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -544.206427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.206427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.538396 (E_RNA)
where:
Base-Base interactions energy: -386.890
where: short stacking energy: -141.844
Base-Backbone interact. energy: -0.439
local terms energy: -157.209562
where:
bonds (distance) C4'-P energy: -32.634
bonds (distance) P-C4' energy: -19.367
flat angles C4'-P-C4' energy: -36.354
flat angles P-C4'-P energy: -26.124
tors. eta vs tors. theta energy: -42.731
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 499
Temperature: 1.000000
Total energy: -532.597546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.597546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.099927 (E_RNA)
where:
Base-Base interactions energy: -370.037
where: short stacking energy: -140.184
Base-Backbone interact. energy: -1.310
local terms energy: -163.753019
where:
bonds (distance) C4'-P energy: -34.624
bonds (distance) P-C4' energy: -34.522
flat angles C4'-P-C4' energy: -34.167
flat angles P-C4'-P energy: -19.435
tors. eta vs tors. theta energy: -41.005
Dist. restrs. and SS energy: 2.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -520.973823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.973823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.332338 (E_RNA)
where:
Base-Base interactions energy: -356.495
where: short stacking energy: -147.601
Base-Backbone interact. energy: -0.423
local terms energy: -164.414604
where:
bonds (distance) C4'-P energy: -30.457
bonds (distance) P-C4' energy: -30.500
flat angles C4'-P-C4' energy: -36.269
flat angles P-C4'-P energy: -19.209
tors. eta vs tors. theta energy: -47.980
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: 3
=====================================
Write number: 499
Temperature: 1.100000
Total energy: -516.464477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.464477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.093211 (E_RNA)
where:
Base-Base interactions energy: -353.852
where: short stacking energy: -146.262
Base-Backbone interact. energy: 1.080
local terms energy: -164.321269
where:
bonds (distance) C4'-P energy: -28.261
bonds (distance) P-C4' energy: -33.846
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -26.052
tors. eta vs tors. theta energy: -43.661
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 499
Temperature: 1.150000
Total energy: -492.492914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.492914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.357707 (E_RNA)
where:
Base-Base interactions energy: -340.321
where: short stacking energy: -142.308
Base-Backbone interact. energy: -0.184
local terms energy: -152.852225
where:
bonds (distance) C4'-P energy: -27.305
bonds (distance) P-C4' energy: -31.005
flat angles C4'-P-C4' energy: -33.379
flat angles P-C4'-P energy: -17.614
tors. eta vs tors. theta energy: -43.549
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -488.998206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.998206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.491164 (E_RNA)
where:
Base-Base interactions energy: -333.041
where: short stacking energy: -132.446
Base-Backbone interact. energy: 0.288
local terms energy: -156.738230
where:
bonds (distance) C4'-P energy: -28.322
bonds (distance) P-C4' energy: -32.229
flat angles C4'-P-C4' energy: -33.798
flat angles P-C4'-P energy: -23.255
tors. eta vs tors. theta energy: -39.134
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: 7
=====================================
Write number: 499
Temperature: 1.250000
Total energy: -483.468160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.468160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.707085 (E_RNA)
where:
Base-Base interactions energy: -330.317
where: short stacking energy: -138.278
Base-Backbone interact. energy: 0.205
local terms energy: -153.595556
where:
bonds (distance) C4'-P energy: -32.251
bonds (distance) P-C4' energy: -26.181
flat angles C4'-P-C4' energy: -40.157
flat angles P-C4'-P energy: -15.873
tors. eta vs tors. theta energy: -39.134
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 499
Temperature: 1.300000
Total energy: -462.609711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.609711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.527871 (E_RNA)
where:
Base-Base interactions energy: -323.031
where: short stacking energy: -127.617
Base-Backbone interact. energy: -0.047
local terms energy: -140.449836
where:
bonds (distance) C4'-P energy: -25.886
bonds (distance) P-C4' energy: -25.649
flat angles C4'-P-C4' energy: -30.822
flat angles P-C4'-P energy: -18.085
tors. eta vs tors. theta energy: -40.008
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: 9
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -438.276315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.276315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.270334 (E_RNA)
where:
Base-Base interactions energy: -295.814
where: short stacking energy: -115.754
Base-Backbone interact. energy: -0.202
local terms energy: -143.254252
where:
bonds (distance) C4'-P energy: -34.028
bonds (distance) P-C4' energy: -30.476
flat angles C4'-P-C4' energy: -25.301
flat angles P-C4'-P energy: -22.911
tors. eta vs tors. theta energy: -30.539
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)